[4-[4-(1-hexoxy-1-oxopropan-2-yl)oxycarbonylphenoxy]carbonylphenyl] 4-(3-chloro-4-heptoxyphenyl)benzoate

C43H47ClO9 — CID 101213626

IUPAC[4-[4-(1-hexoxy-1-oxopropan-2-yl)oxycarbonylphenoxy]carbonylphenyl] 4-(3-chloro-4-heptoxyphenyl)benzoate
SMILESCCCCCCCOc1ccc(-c2ccc(C(=O)Oc3ccc(C(=O)Oc4ccc(C(=O)OC(C)C(=O)OCCCCCC)cc4)cc3)cc2)cc1Cl
InChIInChI=1S/C43H47ClO9/c1-4-6-8-10-12-27-49-39-26-21-35(29-38(39)44)31-13-15-32(16-14-31)42(47)52-37-24-19-34(20-25-37)43(48)53-36-22-17-33(18-23-36)41(46)51-30(3)40(45)50-28-11-9-7-5-2/h13-26,29-30H,4-12,27-28H2,1-3H3
InChIKeyVYWBLFGKMJJXOQ-UHFFFAOYSA-N
MW743.29 g/mol
LogP10.46
Rot. Bonds20

About [4-[4-(1-hexoxy-1-oxopropan-2-yl)oxycarbonylphenoxy]carbonylphenyl] 4-(3-chloro-4-heptoxyphenyl)benzoate

[4-[4-(1-hexoxy-1-oxopropan-2-yl)oxycarbonylphenoxy]carbonylphenyl] 4-(3-chloro-4-heptoxyphenyl)benzoate (PubChem CID 101213626) has the molecular formula C43H47ClO9 and a molecular weight of 743.29 g/mol. Its IUPAC name is [4-[4-(1-hexoxy-1-oxopropan-2-yl)oxycarbonylphenoxy]carbonylphenyl] 4-(3-chloro-4-heptoxyphenyl)benzoate.

Molecular Properties

Compound Name[4-[4-(1-hexoxy-1-oxopropan-2-yl)oxycarbonylphenoxy]carbonylphenyl] 4-(3-chloro-4-heptoxyphenyl)benzoate
PubChem CID101213626
Molecular FormulaC43H47ClO9
Molecular Weight743.29 g/mol
Exact Mass742.29
IUPAC Name[4-[4-(1-hexoxy-1-oxopropan-2-yl)oxycarbonylphenoxy]carbonylphenyl] 4-(3-chloro-4-heptoxyphenyl)benzoate
SMILESCCCCCCCOc1ccc(-c2ccc(C(=O)Oc3ccc(C(=O)Oc4ccc(C(=O)OC(C)C(=O)OCCCCCC)cc4)cc3)cc2)cc1Cl
InChIInChI=1S/C43H47ClO9/c1-4-6-8-10-12-27-49-39-26-21-35(29-38(39)44)31-13-15-32(16-14-31)42(47)52-37-24-19-34(20-25-37)43(48)53-36-22-17-33(18-23-36)41(46)51-30(3)40(45)50-28-11-9-7-5-2/h13-26,29-30H,4-12,27-28H2,1-3H3
InChIKeyVYWBLFGKMJJXOQ-UHFFFAOYSA-N
XLogP10.46
TPSA114.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds20
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500743.29
LogP ≤ 510.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [4-[4-(1-hexoxy-1-oxopropan-2-yl)oxycarbonylphenoxy]carbonylphenyl] 4-(3-chloro-4-heptoxyphenyl)benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[4-[(2S)-1-nonoxy-1-oxopropan-2-yl]oxycarbonylphenyl] 4-(3-chloro-4-octoxyphenyl)benzoate
CID 101067922
[4-[(2S)-1-hexoxy-1-oxopropan-2-yl]oxycarbonylphenyl] 4-(3-chloro-4-octoxyphenyl)benzoate
CID 101067920
[4-[(2S)-1-oxo-1-propoxypropan-2-yl]oxycarbonylphenyl] 4-(3-chloro-4-octoxyphenyl)benzoate
CID 101067918
[4-[(2S)-1-hexoxy-1-oxopropan-2-yl]oxycarbonylphenyl] 4-(4-decoxyphenyl)benzoate
CID 102143005
[4-[(2S)-1-[(2S)-1-hexoxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxycarbonylphenyl] 4-(4-decoxyphenyl)benzoate
CID 102143009
[4-[1-(1-hexoxy-1-oxopropan-2-yl)oxy-1-oxopropan-2-yl]oxycarbonylphenyl] 4-(4-pentoxyphenyl)benzoate
CID 102071878
[4-(4-octan-2-yloxycarbonylphenyl)phenyl] 3-chloro-4-tetradecoxybenzoate
CID 101068006
[4-[1-(2-methoxyethoxy)-1-oxopropan-2-yl]oxycarbonylphenyl] 4-(4-decoxyphenyl)benzoate
CID 101388005
[4-(4-octoxyphenyl)phenyl] 3-chloro-4-pentoxybenzoate
CID 19847048
[4-[1-(2-butoxyethoxy)-1-oxopropan-2-yl]oxycarbonylphenyl] 4-(4-decoxyphenyl)benzoate
CID 101388009
[(2S)-2-methylbutyl] 2-chloro-4-[4-(3-chloro-4-octoxyphenyl)benzoyl]oxybenzoate
CID 14533682
[4-[4-[2-(2-methylbutoxy)propanoyloxy]phenyl]phenyl] 3-chloro-4-decoxybenzoate
CID 101357368

Frequently Asked Questions

What is the IUPAC name of [4-[4-(1-hexoxy-1-oxopropan-2-yl)oxycarbonylphenoxy]carbonylphenyl] 4-(3-chloro-4-heptoxyphenyl)benzoate?
The IUPAC name of [4-[4-(1-hexoxy-1-oxopropan-2-yl)oxycarbonylphenoxy]carbonylphenyl] 4-(3-chloro-4-heptoxyphenyl)benzoate (CID 101213626) is [4-[4-(1-hexoxy-1-oxopropan-2-yl)oxycarbonylphenoxy]carbonylphenyl] 4-(3-chloro-4-heptoxyphenyl)benzoate.
What is the SMILES notation for [4-[4-(1-hexoxy-1-oxopropan-2-yl)oxycarbonylphenoxy]carbonylphenyl] 4-(3-chloro-4-heptoxyphenyl)benzoate?
The canonical SMILES for [4-[4-(1-hexoxy-1-oxopropan-2-yl)oxycarbonylphenoxy]carbonylphenyl] 4-(3-chloro-4-heptoxyphenyl)benzoate is CCCCCCCOc1ccc(-c2ccc(C(=O)Oc3ccc(C(=O)Oc4ccc(C(=O)OC(C)C(=O)OCCCCCC)cc4)cc3)cc2)cc1Cl.
What is the InChIKey of [4-[4-(1-hexoxy-1-oxopropan-2-yl)oxycarbonylphenoxy]carbonylphenyl] 4-(3-chloro-4-heptoxyphenyl)benzoate?
The InChIKey is VYWBLFGKMJJXOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H47ClO9/c1-4-6-8-10-12-27-49-39-26-21-35(29-38(39)44)31-13-15-32(16-14-31)42(47)52-37-24-19-34(20-25-37)43(48)53-36-22-17-33(18-23-36)41(46)51-30(3)40(45)50-28-11-9-7-5-2/h13-26,29-30H,4-12,27-28H2,1-3H3.
What are the key properties of [4-[4-(1-hexoxy-1-oxopropan-2-yl)oxycarbonylphenoxy]carbonylphenyl] 4-(3-chloro-4-heptoxyphenyl)benzoate?
[4-[4-(1-hexoxy-1-oxopropan-2-yl)oxycarbonylphenoxy]carbonylphenyl] 4-(3-chloro-4-heptoxyphenyl)benzoate has a molecular weight of 743.29 g/mol, XLogP of 10.46, 20 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(1-hexoxy-1-oxopropan-2-yl)oxycarbonylphenoxy]carbonylphenyl] 4-(3-chloro-4-heptoxyphenyl)benzoate is sourced from PubChem (CID 101213626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).