ethyl 4-[7-(4-ethoxycarbonylphenyl)-2-(4-formylphenyl)-3H-benzimidazol-4-yl]benzoate

C32H26N2O5 — CID 91667807

IUPACethyl 4-[7-(4-ethoxycarbonylphenyl)-2-(4-formylphenyl)-3H-benzimidazol-4-yl]benzoate
SMILESCCOC(=O)c1ccc(-c2ccc(-c3ccc(C(=O)OCC)cc3)c3[nH]c(-c4ccc(C=O)cc4)nc23)cc1
InChIInChI=1S/C32H26N2O5/c1-3-38-31(36)24-13-9-21(10-14-24)26-17-18-27(22-11-15-25(16-12-22)32(37)39-4-2)29-28(26)33-30(34-29)23-7-5-20(19-35)6-8-23/h5-19H,3-4H2,1-2H3,(H,33,34)
InChIKeyQQYQPYHQQRLTLT-UHFFFAOYSA-N
MW518.57 g/mol
LogP6.73
Rot. Bonds8

About ethyl 4-[7-(4-ethoxycarbonylphenyl)-2-(4-formylphenyl)-3H-benzimidazol-4-yl]benzoate

ethyl 4-[7-(4-ethoxycarbonylphenyl)-2-(4-formylphenyl)-3H-benzimidazol-4-yl]benzoate (PubChem CID 91667807) has the molecular formula C32H26N2O5 and a molecular weight of 518.57 g/mol. Its IUPAC name is ethyl 4-[7-(4-ethoxycarbonylphenyl)-2-(4-formylphenyl)-3H-benzimidazol-4-yl]benzoate.

Molecular Properties

Compound Nameethyl 4-[7-(4-ethoxycarbonylphenyl)-2-(4-formylphenyl)-3H-benzimidazol-4-yl]benzoate
PubChem CID91667807
Molecular FormulaC32H26N2O5
Molecular Weight518.57 g/mol
Exact Mass518.18
IUPAC Nameethyl 4-[7-(4-ethoxycarbonylphenyl)-2-(4-formylphenyl)-3H-benzimidazol-4-yl]benzoate
SMILESCCOC(=O)c1ccc(-c2ccc(-c3ccc(C(=O)OCC)cc3)c3[nH]c(-c4ccc(C=O)cc4)nc23)cc1
InChIInChI=1S/C32H26N2O5/c1-3-38-31(36)24-13-9-21(10-14-24)26-17-18-27(22-11-15-25(16-12-22)32(37)39-4-2)29-28(26)33-30(34-29)23-7-5-20(19-35)6-8-23/h5-19H,3-4H2,1-2H3,(H,33,34)
InChIKeyQQYQPYHQQRLTLT-UHFFFAOYSA-N
XLogP6.73
TPSA98.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.57
LogP ≤ 56.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl 4-[7-(4-ethoxycarbonylphenyl)-2-(4-formylphenyl)-3H-benzimidazol-4-yl]benzoate with MolForge

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Related Compounds

4-Amino-benzoic acid 3-(1H-naphtho[2,3-d]imidazol-2-yl)-propyl ester
CID 3147224
US11028054, Example 25
CID 146525397
Methyl 4-(1H-benzo[d]imidazol-2-yl)benzoate
CID 2328806
trans-4-[5-(4-Fluoro-phenyl)-1H-benzoimidazol-2-yl]-spiro[cyclohexane-1,1''-isobenzofuran]-3''-one
CID 9979057
methyl 4-[4,5-bis[4-(dimethylamino)phenyl]-1H-imidazol-2-yl]benzoate
CID 15512298
trans-2-(3''-Oxo-3''H-spiro[cyclohex-1,1''-isobenzofuran]-4-yl)-1H-benzoimidazole-5-carboxylic acid methyl ester
CID 21956072
2-Biphenyl-4-yl-1H-benzoimidazole-4-carboxylic acid
CID 46945388
[(3S,4S)-4-[(6-methyl-1H-benzimidazol-2-yl)amino]pyrrolidin-3-yl] 4-phenylbenzoate
CID 72946535
US11028054, Example 1
CID 135313564
4-Amino-benzoic acid 3-(1H-benzoimidazol-2-yl)-propyl ester
CID 651225
4-Amino-benzoic acid 3H-naphtho[1,2-d]imidazol-2-ylmethyl ester
CID 1160352
4-(4-Carbamoyl-1H-benzoimidazol-2-yl)-benzoic acid ethyl ester
CID 10710001

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[7-(4-ethoxycarbonylphenyl)-2-(4-formylphenyl)-3H-benzimidazol-4-yl]benzoate?
The IUPAC name of ethyl 4-[7-(4-ethoxycarbonylphenyl)-2-(4-formylphenyl)-3H-benzimidazol-4-yl]benzoate (CID 91667807) is ethyl 4-[7-(4-ethoxycarbonylphenyl)-2-(4-formylphenyl)-3H-benzimidazol-4-yl]benzoate.
What is the SMILES notation for ethyl 4-[7-(4-ethoxycarbonylphenyl)-2-(4-formylphenyl)-3H-benzimidazol-4-yl]benzoate?
The canonical SMILES for ethyl 4-[7-(4-ethoxycarbonylphenyl)-2-(4-formylphenyl)-3H-benzimidazol-4-yl]benzoate is CCOC(=O)c1ccc(-c2ccc(-c3ccc(C(=O)OCC)cc3)c3[nH]c(-c4ccc(C=O)cc4)nc23)cc1.
What is the InChIKey of ethyl 4-[7-(4-ethoxycarbonylphenyl)-2-(4-formylphenyl)-3H-benzimidazol-4-yl]benzoate?
The InChIKey is QQYQPYHQQRLTLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H26N2O5/c1-3-38-31(36)24-13-9-21(10-14-24)26-17-18-27(22-11-15-25(16-12-22)32(37)39-4-2)29-28(26)33-30(34-29)23-7-5-20(19-35)6-8-23/h5-19H,3-4H2,1-2H3,(H,33,34).
What are the key properties of ethyl 4-[7-(4-ethoxycarbonylphenyl)-2-(4-formylphenyl)-3H-benzimidazol-4-yl]benzoate?
ethyl 4-[7-(4-ethoxycarbonylphenyl)-2-(4-formylphenyl)-3H-benzimidazol-4-yl]benzoate has a molecular weight of 518.57 g/mol, XLogP of 6.73, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[7-(4-ethoxycarbonylphenyl)-2-(4-formylphenyl)-3H-benzimidazol-4-yl]benzoate is sourced from PubChem (CID 91667807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).