4-methoxybutyl 3-chloro-4-heptoxybenzoate;bis(4-methoxybutyl 3-chloro-4-pentoxybenzoate);2-methoxyethyl 3-chloro-4-heptoxybenzoate;2-methoxyethyl 3-chloro-4-pentoxybenzoate;6-methoxyhexyl 3-chloro-4-heptoxybenzoate;6-methoxyhexyl 3-fluoro-4-heptoxybenzoate;methyl 3-chloro-4-heptoxybenzoate;methyl 3-chloro-4-pentoxybenzoate

C155H229Cl8FO34 — CID 158876862

IUPAC4-methoxybutyl 3-chloro-4-heptoxybenzoate;bis(4-methoxybutyl 3-chloro-4-pentoxybenzoate);2-methoxyethyl 3-chloro-4-heptoxybenzoate;2-methoxyethyl 3-chloro-4-pentoxybenzoate;6-methoxyhexyl 3-chloro-4-heptoxybenzoate;6-methoxyhexyl 3-fluoro-4-heptoxybenzoate;methyl 3-chloro-4-heptoxybenzoate;methyl 3-chloro-4-pentoxybenzoate
SMILESCCCCCCCOc1ccc(C(=O)OC)cc1Cl.CCCCCCCOc1ccc(C(=O)OCCCCCCOC)cc1Cl.CCCCCCCOc1ccc(C(=O)OCCCCCCOC)cc1F.CCCCCCCOc1ccc(C(=O)OCCCCOC)cc1Cl.CCCCCCCOc1ccc(C(=O)OCCOC)cc1Cl.CCCCCOc1ccc(C(=O)OC)cc1Cl.CCCCCOc1ccc(C(=O)OCCCCOC)cc1Cl.CCCCCOc1ccc(C(=O)OCCCCOC)cc1Cl.CCCCCOc1ccc(C(=O)OCCOC)cc1Cl
InChIInChI=1S/C21H33ClO4.C21H33FO4.C19H29ClO4.3C17H25ClO4.C15H21ClO4.C15H21ClO3.C13H17ClO3/c2*1-3-4-5-6-10-15-25-20-13-12-18(17-19(20)22)21(23)26-16-11-8-7-9-14-24-2;1-3-4-5-6-7-13-23-18-11-10-16(15-17(18)20)19(21)24-14-9-8-12-22-2;2*1-3-4-5-11-21-16-9-8-14(13-15(16)18)17(19)22-12-7-6-10-20-2;1-3-4-5-6-7-10-21-16-9-8-14(13-15(16)18)17(19)22-12-11-20-2;1-3-4-5-8-19-14-7-6-12(11-13(14)16)15(17)20-10-9-18-2;1-3-4-5-6-7-10-19-14-9-8-12(11-13(14)16)15(17)18-2;1-3-4-5-8-17-12-7-6-10(9-11(12)14)13(15)16-2/h2*12-13,17H,3-11,14-16H2,1-2H3;10-11,15H,3-9,12-14H2,1-2H3;3*8-9,13H,3-7,10-12H2,1-2H3;6-7,11H,3-5,8-10H2,1-2H3;8-9,11H,3-7,10H2,1-2H3;6-7,9H,3-5,8H2,1-2H3
InChIKeyJCNVKCCUWMYTIY-UHFFFAOYSA-N
MW2939.12 g/mol
LogP42.22
Rot. Bonds99

About 4-methoxybutyl 3-chloro-4-heptoxybenzoate;bis(4-methoxybutyl 3-chloro-4-pentoxybenzoate);2-methoxyethyl 3-chloro-4-heptoxybenzoate;2-methoxyethyl 3-chloro-4-pentoxybenzoate;6-methoxyhexyl 3-chloro-4-heptoxybenzoate;6-methoxyhexyl 3-fluoro-4-heptoxybenzoate;methyl 3-chloro-4-heptoxybenzoate;methyl 3-chloro-4-pentoxybenzoate

4-methoxybutyl 3-chloro-4-heptoxybenzoate;bis(4-methoxybutyl 3-chloro-4-pentoxybenzoate);2-methoxyethyl 3-chloro-4-heptoxybenzoate;2-methoxyethyl 3-chloro-4-pentoxybenzoate;6-methoxyhexyl 3-chloro-4-heptoxybenzoate;6-methoxyhexyl 3-fluoro-4-heptoxybenzoate;methyl 3-chloro-4-heptoxybenzoate;methyl 3-chloro-4-pentoxybenzoate (PubChem CID 158876862) has the molecular formula C155H229Cl8FO34 and a molecular weight of 2939.12 g/mol. Its IUPAC name is 4-methoxybutyl 3-chloro-4-heptoxybenzoate;bis(4-methoxybutyl 3-chloro-4-pentoxybenzoate);2-methoxyethyl 3-chloro-4-heptoxybenzoate;2-methoxyethyl 3-chloro-4-pentoxybenzoate;6-methoxyhexyl 3-chloro-4-heptoxybenzoate;6-methoxyhexyl 3-fluoro-4-heptoxybenzoate;methyl 3-chloro-4-heptoxybenzoate;methyl 3-chloro-4-pentoxybenzoate.

Molecular Properties

Compound Name4-methoxybutyl 3-chloro-4-heptoxybenzoate;bis(4-methoxybutyl 3-chloro-4-pentoxybenzoate);2-methoxyethyl 3-chloro-4-heptoxybenzoate;2-methoxyethyl 3-chloro-4-pentoxybenzoate;6-methoxyhexyl 3-chloro-4-heptoxybenzoate;6-methoxyhexyl 3-fluoro-4-heptoxybenzoate;methyl 3-chloro-4-heptoxybenzoate;methyl 3-chloro-4-pentoxybenzoate
PubChem CID158876862
Molecular FormulaC155H229Cl8FO34
Molecular Weight2939.12 g/mol
Exact Mass2933.37
IUPAC Name4-methoxybutyl 3-chloro-4-heptoxybenzoate;bis(4-methoxybutyl 3-chloro-4-pentoxybenzoate);2-methoxyethyl 3-chloro-4-heptoxybenzoate;2-methoxyethyl 3-chloro-4-pentoxybenzoate;6-methoxyhexyl 3-chloro-4-heptoxybenzoate;6-methoxyhexyl 3-fluoro-4-heptoxybenzoate;methyl 3-chloro-4-heptoxybenzoate;methyl 3-chloro-4-pentoxybenzoate
SMILESCCCCCCCOc1ccc(C(=O)OC)cc1Cl.CCCCCCCOc1ccc(C(=O)OCCCCCCOC)cc1Cl.CCCCCCCOc1ccc(C(=O)OCCCCCCOC)cc1F.CCCCCCCOc1ccc(C(=O)OCCCCOC)cc1Cl.CCCCCCCOc1ccc(C(=O)OCCOC)cc1Cl.CCCCCOc1ccc(C(=O)OC)cc1Cl.CCCCCOc1ccc(C(=O)OCCCCOC)cc1Cl.CCCCCOc1ccc(C(=O)OCCCCOC)cc1Cl.CCCCCOc1ccc(C(=O)OCCOC)cc1Cl
InChIInChI=1S/C21H33ClO4.C21H33FO4.C19H29ClO4.3C17H25ClO4.C15H21ClO4.C15H21ClO3.C13H17ClO3/c2*1-3-4-5-6-10-15-25-20-13-12-18(17-19(20)22)21(23)26-16-11-8-7-9-14-24-2;1-3-4-5-6-7-13-23-18-11-10-16(15-17(18)20)19(21)24-14-9-8-12-22-2;2*1-3-4-5-11-21-16-9-8-14(13-15(16)18)17(19)22-12-7-6-10-20-2;1-3-4-5-6-7-10-21-16-9-8-14(13-15(16)18)17(19)22-12-11-20-2;1-3-4-5-8-19-14-7-6-12(11-13(14)16)15(17)20-10-9-18-2;1-3-4-5-6-7-10-19-14-9-8-12(11-13(14)16)15(17)18-2;1-3-4-5-8-17-12-7-6-10(9-11(12)14)13(15)16-2/h2*12-13,17H,3-11,14-16H2,1-2H3;10-11,15H,3-9,12-14H2,1-2H3;3*8-9,13H,3-7,10-12H2,1-2H3;6-7,11H,3-5,8-10H2,1-2H3;8-9,11H,3-7,10H2,1-2H3;6-7,9H,3-5,8H2,1-2H3
InChIKeyJCNVKCCUWMYTIY-UHFFFAOYSA-N
XLogP42.22
TPSA384.38 Ų
H-Bond Donors
H-Bond Acceptors34
Rotatable Bonds99
Heavy Atoms198
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002939.12
LogP ≤ 542.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1034

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 4-methoxybutyl 3-chloro-4-heptoxybenzoate;bis(4-methoxybutyl 3-chloro-4-pentoxybenzoate);2-methoxyethyl 3-chloro-4-heptoxybenzoate;2-methoxyethyl 3-chloro-4-pentoxybenzoate;6-methoxyhexyl 3-chloro-4-heptoxybenzoate;6-methoxyhexyl 3-fluoro-4-heptoxybenzoate;methyl 3-chloro-4-heptoxybenzoate;methyl 3-chloro-4-pentoxybenzoate with MolForge

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Related Compounds

6-methoxyhexyl 3-methoxy-4-pentoxybenzoate
CID 90138665
6-methoxyhexyl 4-hexoxy-3-methoxybenzoate
CID 121336036
carbanide;ethyl 3-fluoro-4-heptoxybenzoate;uranium(2+)
CID 163711156
3-chloro-4-dodecoxybenzamide
CID 172740881
tetradecyl 3,4-difluorobenzoate
CID 91717371
heptyl 3,4-dichlorobenzoate
CID 122397829
3-fluoro-4-octoxybenzoic acid;hydrochloride
CID 70117838
3-chloro-4-dodecoxybenzoic acid;hydrochloride
CID 67895180
1-(3-chloro-4-octoxyphenyl)ethanone
CID 55223026
butyl 3-chloro-4-fluorobenzoate
CID 79020284
butyl 4-chloro-3-fluorobenzoate
CID 107989502
3-chloro-4-(4-methoxybutoxy)benzoic acid
CID 104646800

Frequently Asked Questions

What is the IUPAC name of 4-methoxybutyl 3-chloro-4-heptoxybenzoate;bis(4-methoxybutyl 3-chloro-4-pentoxybenzoate);2-methoxyethyl 3-chloro-4-heptoxybenzoate;2-methoxyethyl 3-chloro-4-pentoxybenzoate;6-methoxyhexyl 3-chloro-4-heptoxybenzoate;6-methoxyhexyl 3-fluoro-4-heptoxybenzoate;methyl 3-chloro-4-heptoxybenzoate;methyl 3-chloro-4-pentoxybenzoate?
The IUPAC name of 4-methoxybutyl 3-chloro-4-heptoxybenzoate;bis(4-methoxybutyl 3-chloro-4-pentoxybenzoate);2-methoxyethyl 3-chloro-4-heptoxybenzoate;2-methoxyethyl 3-chloro-4-pentoxybenzoate;6-methoxyhexyl 3-chloro-4-heptoxybenzoate;6-methoxyhexyl 3-fluoro-4-heptoxybenzoate;methyl 3-chloro-4-heptoxybenzoate;methyl 3-chloro-4-pentoxybenzoate (CID 158876862) is 4-methoxybutyl 3-chloro-4-heptoxybenzoate;bis(4-methoxybutyl 3-chloro-4-pentoxybenzoate);2-methoxyethyl 3-chloro-4-heptoxybenzoate;2-methoxyethyl 3-chloro-4-pentoxybenzoate;6-methoxyhexyl 3-chloro-4-heptoxybenzoate;6-methoxyhexyl 3-fluoro-4-heptoxybenzoate;methyl 3-chloro-4-heptoxybenzoate;methyl 3-chloro-4-pentoxybenzoate.
What is the SMILES notation for 4-methoxybutyl 3-chloro-4-heptoxybenzoate;bis(4-methoxybutyl 3-chloro-4-pentoxybenzoate);2-methoxyethyl 3-chloro-4-heptoxybenzoate;2-methoxyethyl 3-chloro-4-pentoxybenzoate;6-methoxyhexyl 3-chloro-4-heptoxybenzoate;6-methoxyhexyl 3-fluoro-4-heptoxybenzoate;methyl 3-chloro-4-heptoxybenzoate;methyl 3-chloro-4-pentoxybenzoate?
The canonical SMILES for 4-methoxybutyl 3-chloro-4-heptoxybenzoate;bis(4-methoxybutyl 3-chloro-4-pentoxybenzoate);2-methoxyethyl 3-chloro-4-heptoxybenzoate;2-methoxyethyl 3-chloro-4-pentoxybenzoate;6-methoxyhexyl 3-chloro-4-heptoxybenzoate;6-methoxyhexyl 3-fluoro-4-heptoxybenzoate;methyl 3-chloro-4-heptoxybenzoate;methyl 3-chloro-4-pentoxybenzoate is CCCCCCCOc1ccc(C(=O)OC)cc1Cl.CCCCCCCOc1ccc(C(=O)OCCCCCCOC)cc1Cl.CCCCCCCOc1ccc(C(=O)OCCCCCCOC)cc1F.CCCCCCCOc1ccc(C(=O)OCCCCOC)cc1Cl.CCCCCCCOc1ccc(C(=O)OCCOC)cc1Cl.CCCCCOc1ccc(C(=O)OC)cc1Cl.CCCCCOc1ccc(C(=O)OCCCCOC)cc1Cl.CCCCCOc1ccc(C(=O)OCCCCOC)cc1Cl.CCCCCOc1ccc(C(=O)OCCOC)cc1Cl.
What is the InChIKey of 4-methoxybutyl 3-chloro-4-heptoxybenzoate;bis(4-methoxybutyl 3-chloro-4-pentoxybenzoate);2-methoxyethyl 3-chloro-4-heptoxybenzoate;2-methoxyethyl 3-chloro-4-pentoxybenzoate;6-methoxyhexyl 3-chloro-4-heptoxybenzoate;6-methoxyhexyl 3-fluoro-4-heptoxybenzoate;methyl 3-chloro-4-heptoxybenzoate;methyl 3-chloro-4-pentoxybenzoate?
The InChIKey is JCNVKCCUWMYTIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33ClO4.C21H33FO4.C19H29ClO4.3C17H25ClO4.C15H21ClO4.C15H21ClO3.C13H17ClO3/c2*1-3-4-5-6-10-15-25-20-13-12-18(17-19(20)22)21(23)26-16-11-8-7-9-14-24-2;1-3-4-5-6-7-13-23-18-11-10-16(15-17(18)20)19(21)24-14-9-8-12-22-2;2*1-3-4-5-11-21-16-9-8-14(13-15(16)18)17(19)22-12-7-6-10-20-2;1-3-4-5-6-7-10-21-16-9-8-14(13-15(16)18)17(19)22-12-11-20-2;1-3-4-5-8-19-14-7-6-12(11-13(14)16)15(17)20-10-9-18-2;1-3-4-5-6-7-10-19-14-9-8-12(11-13(14)16)15(17)18-2;1-3-4-5-8-17-12-7-6-10(9-11(12)14)13(15)16-2/h2*12-13,17H,3-11,14-16H2,1-2H3;10-11,15H,3-9,12-14H2,1-2H3;3*8-9,13H,3-7,10-12H2,1-2H3;6-7,11H,3-5,8-10H2,1-2H3;8-9,11H,3-7,10H2,1-2H3;6-7,9H,3-5,8H2,1-2H3.
What are the key properties of 4-methoxybutyl 3-chloro-4-heptoxybenzoate;bis(4-methoxybutyl 3-chloro-4-pentoxybenzoate);2-methoxyethyl 3-chloro-4-heptoxybenzoate;2-methoxyethyl 3-chloro-4-pentoxybenzoate;6-methoxyhexyl 3-chloro-4-heptoxybenzoate;6-methoxyhexyl 3-fluoro-4-heptoxybenzoate;methyl 3-chloro-4-heptoxybenzoate;methyl 3-chloro-4-pentoxybenzoate?
4-methoxybutyl 3-chloro-4-heptoxybenzoate;bis(4-methoxybutyl 3-chloro-4-pentoxybenzoate);2-methoxyethyl 3-chloro-4-heptoxybenzoate;2-methoxyethyl 3-chloro-4-pentoxybenzoate;6-methoxyhexyl 3-chloro-4-heptoxybenzoate;6-methoxyhexyl 3-fluoro-4-heptoxybenzoate;methyl 3-chloro-4-heptoxybenzoate;methyl 3-chloro-4-pentoxybenzoate has a molecular weight of 2939.12 g/mol, XLogP of 42.22, 99 rotatable bonds, 0 hydrogen bond donors, and 34 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxybutyl 3-chloro-4-heptoxybenzoate;bis(4-methoxybutyl 3-chloro-4-pentoxybenzoate);2-methoxyethyl 3-chloro-4-heptoxybenzoate;2-methoxyethyl 3-chloro-4-pentoxybenzoate;6-methoxyhexyl 3-chloro-4-heptoxybenzoate;6-methoxyhexyl 3-fluoro-4-heptoxybenzoate;methyl 3-chloro-4-heptoxybenzoate;methyl 3-chloro-4-pentoxybenzoate is sourced from PubChem (CID 158876862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).