dimethyl 2-[3-ethynyl-4-(2-methoxyethoxymethoxy)-5-(3-nitrophenyl)phenyl]butanedioate

C24H25NO9 — CID 86588478

IUPACdimethyl 2-[3-ethynyl-4-(2-methoxyethoxymethoxy)-5-(3-nitrophenyl)phenyl]butanedioate
SMILESC#Cc1cc(C(CC(=O)OC)C(=O)OC)cc(-c2cccc([N+](=O)[O-])c2)c1OCOCCOC
InChIInChI=1S/C24H25NO9/c1-5-16-11-18(21(24(27)32-4)14-22(26)31-3)13-20(23(16)34-15-33-10-9-30-2)17-7-6-8-19(12-17)25(28)29/h1,6-8,11-13,21H,9-10,14-15H2,2-4H3
InChIKeyCOFZHGCKSSIECA-UHFFFAOYSA-N
MW471.46 g/mol
LogP3.06
Rot. Bonds12

About dimethyl 2-[3-ethynyl-4-(2-methoxyethoxymethoxy)-5-(3-nitrophenyl)phenyl]butanedioate

dimethyl 2-[3-ethynyl-4-(2-methoxyethoxymethoxy)-5-(3-nitrophenyl)phenyl]butanedioate (PubChem CID 86588478) has the molecular formula C24H25NO9 and a molecular weight of 471.46 g/mol. Its IUPAC name is dimethyl 2-[3-ethynyl-4-(2-methoxyethoxymethoxy)-5-(3-nitrophenyl)phenyl]butanedioate.

Molecular Properties

Compound Namedimethyl 2-[3-ethynyl-4-(2-methoxyethoxymethoxy)-5-(3-nitrophenyl)phenyl]butanedioate
PubChem CID86588478
Molecular FormulaC24H25NO9
Molecular Weight471.46 g/mol
Exact Mass471.15
IUPAC Namedimethyl 2-[3-ethynyl-4-(2-methoxyethoxymethoxy)-5-(3-nitrophenyl)phenyl]butanedioate
SMILESC#Cc1cc(C(CC(=O)OC)C(=O)OC)cc(-c2cccc([N+](=O)[O-])c2)c1OCOCCOC
InChIInChI=1S/C24H25NO9/c1-5-16-11-18(21(24(27)32-4)14-22(26)31-3)13-20(23(16)34-15-33-10-9-30-2)17-7-6-8-19(12-17)25(28)29/h1,6-8,11-13,21H,9-10,14-15H2,2-4H3
InChIKeyCOFZHGCKSSIECA-UHFFFAOYSA-N
XLogP3.06
TPSA123.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.46
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[3-ethynyl-4-(2-methoxyethoxymethoxy)-5-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]phenyl]acetate
CID 135072723
methyl 2-(3-nitrophenyl)pent-4-ynoate
CID 10059859
1-ethynyl-2-(2-methoxyethoxymethoxy)-3-phenylbenzene
CID 11140566
methyl (3R)-3-(3-nitrophenyl)pentanoate
CID 10776246
methyl 3-(3-nitrophenyl)-4-oxobutanoate
CID 102330966
dimethyl (2S,4R)-2,4-diacetyl-3-(3-nitrophenyl)pentanedioate
CID 26975254
methyl 2-(2-methoxyethoxymethoxy)-3-nitrobenzoate
CID 58222805
methyl 3-[(3-methoxy-3-oxopropyl)sulfanyl-(3-nitrophenyl)methyl]sulfanylpropanoate
CID 10474494
methyl (3R)-3-[(3-nitrobenzoyl)amino]-3-phenylpropanoate
CID 40856388
methyl 2-(3-nitrophenyl)benzoate
CID 11708670
methyl 2-(3-nitrophenyl)but-3-enoate
CID 141412329
N-(2-methoxyethyl)-N-[5-(3-nitrophenyl)-1,3,4-thiadiazol-2-yl]acetamide
CID 3230912

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[3-ethynyl-4-(2-methoxyethoxymethoxy)-5-(3-nitrophenyl)phenyl]butanedioate?
The IUPAC name of dimethyl 2-[3-ethynyl-4-(2-methoxyethoxymethoxy)-5-(3-nitrophenyl)phenyl]butanedioate (CID 86588478) is dimethyl 2-[3-ethynyl-4-(2-methoxyethoxymethoxy)-5-(3-nitrophenyl)phenyl]butanedioate.
What is the SMILES notation for dimethyl 2-[3-ethynyl-4-(2-methoxyethoxymethoxy)-5-(3-nitrophenyl)phenyl]butanedioate?
The canonical SMILES for dimethyl 2-[3-ethynyl-4-(2-methoxyethoxymethoxy)-5-(3-nitrophenyl)phenyl]butanedioate is C#Cc1cc(C(CC(=O)OC)C(=O)OC)cc(-c2cccc([N+](=O)[O-])c2)c1OCOCCOC.
What is the InChIKey of dimethyl 2-[3-ethynyl-4-(2-methoxyethoxymethoxy)-5-(3-nitrophenyl)phenyl]butanedioate?
The InChIKey is COFZHGCKSSIECA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25NO9/c1-5-16-11-18(21(24(27)32-4)14-22(26)31-3)13-20(23(16)34-15-33-10-9-30-2)17-7-6-8-19(12-17)25(28)29/h1,6-8,11-13,21H,9-10,14-15H2,2-4H3.
What are the key properties of dimethyl 2-[3-ethynyl-4-(2-methoxyethoxymethoxy)-5-(3-nitrophenyl)phenyl]butanedioate?
dimethyl 2-[3-ethynyl-4-(2-methoxyethoxymethoxy)-5-(3-nitrophenyl)phenyl]butanedioate has a molecular weight of 471.46 g/mol, XLogP of 3.06, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[3-ethynyl-4-(2-methoxyethoxymethoxy)-5-(3-nitrophenyl)phenyl]butanedioate is sourced from PubChem (CID 86588478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).