2-[4-(2-diethoxyphosphorylethenyl)-2,6-dimethylphenyl]-N-quinolin-2-yl-3H-benzimidazole-5-carboxamide

C31H31N4O4P — CID 91558660

IUPAC2-[4-(2-diethoxyphosphorylethenyl)-2,6-dimethylphenyl]-N-quinolin-2-yl-3H-benzimidazole-5-carboxamide
SMILESCCOP(=O)(C=Cc1cc(C)c(-c2nc3ccc(C(=O)Nc4ccc5ccccc5n4)cc3[nH]2)c(C)c1)OCC
InChIInChI=1S/C31H31N4O4P/c1-5-38-40(37,39-6-2)16-15-22-17-20(3)29(21(4)18-22)30-33-26-13-11-24(19-27(26)34-30)31(36)35-28-14-12-23-9-7-8-10-25(23)32-28/h7-19H,5-6H2,1-4H3,(H,33,34)(H,32,35,36)
InChIKeyHEIFOUCBNFWFKY-UHFFFAOYSA-N
MW554.59 g/mol
LogP7.88
Rot. Bonds9

About 2-[4-(2-diethoxyphosphorylethenyl)-2,6-dimethylphenyl]-N-quinolin-2-yl-3H-benzimidazole-5-carboxamide

2-[4-(2-diethoxyphosphorylethenyl)-2,6-dimethylphenyl]-N-quinolin-2-yl-3H-benzimidazole-5-carboxamide (PubChem CID 91558660) has the molecular formula C31H31N4O4P and a molecular weight of 554.59 g/mol. Its IUPAC name is 2-[4-(2-diethoxyphosphorylethenyl)-2,6-dimethylphenyl]-N-quinolin-2-yl-3H-benzimidazole-5-carboxamide.

Molecular Properties

Compound Name2-[4-(2-diethoxyphosphorylethenyl)-2,6-dimethylphenyl]-N-quinolin-2-yl-3H-benzimidazole-5-carboxamide
PubChem CID91558660
Molecular FormulaC31H31N4O4P
Molecular Weight554.59 g/mol
Exact Mass554.21
IUPAC Name2-[4-(2-diethoxyphosphorylethenyl)-2,6-dimethylphenyl]-N-quinolin-2-yl-3H-benzimidazole-5-carboxamide
SMILESCCOP(=O)(C=Cc1cc(C)c(-c2nc3ccc(C(=O)Nc4ccc5ccccc5n4)cc3[nH]2)c(C)c1)OCC
InChIInChI=1S/C31H31N4O4P/c1-5-38-40(37,39-6-2)16-15-22-17-20(3)29(21(4)18-22)30-33-26-13-11-24(19-27(26)34-30)31(36)35-28-14-12-23-9-7-8-10-25(23)32-28/h7-19H,5-6H2,1-4H3,(H,33,34)(H,32,35,36)
InChIKeyHEIFOUCBNFWFKY-UHFFFAOYSA-N
XLogP7.88
TPSA106.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.59
LogP ≤ 57.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(2,6-dichlorophenyl)-N-quinolin-2-yl-3H-benzimidazole-5-carboxamide
CID 66965626
2-(2,6-dichloro-4-methoxyphenyl)-N-quinolin-2-yl-3H-benzimidazole-5-carboxamide
CID 173123224
methyl 2-[3,5-dichloro-4-[6-(quinolin-2-ylcarbamoyl)-1H-benzimidazol-2-yl]phenoxy]acetate
CID 66965705
2-(4-acetamido-2,6-dimethylphenyl)-N-(3,4-dimethylphenyl)-3H-benzimidazole-5-carboxamide
CID 66965611
N-quinolin-2-ylnaphthalene-2-carboxamide
CID 46811579
2-(4-amino-2,6-dimethylphenyl)-N-(3,4-dimethylphenyl)-3H-benzimidazole-5-carboxamide
CID 141205717
2-[4-[6-[(3,4-dimethylphenyl)carbamoyl]-1H-benzimidazol-2-yl]-3,5-dimethylanilino]acetic acid
CID 66965549
ethyl (E)-3-[4-[[2-(2,6-dichlorophenyl)-3H-benzimidazole-5-carbonyl]amino]phenyl]prop-2-enoate
CID 66965564
N-quinolin-2-yl-1H-indole-5-carboxamide
CID 134151071
ethyl N-[2-(2,6-dimethylphenyl)-3H-benzimidazol-5-yl]carbamate
CID 25065962
methyl 2-(2-hydroxynaphthalen-1-yl)-3H-benzimidazole-5-carboxylate
CID 136663206
N-(4-tert-butylphenyl)-2-(2,6-dimethylphenyl)-3H-benzimidazole-5-carboxamide
CID 66965561

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-diethoxyphosphorylethenyl)-2,6-dimethylphenyl]-N-quinolin-2-yl-3H-benzimidazole-5-carboxamide?
The IUPAC name of 2-[4-(2-diethoxyphosphorylethenyl)-2,6-dimethylphenyl]-N-quinolin-2-yl-3H-benzimidazole-5-carboxamide (CID 91558660) is 2-[4-(2-diethoxyphosphorylethenyl)-2,6-dimethylphenyl]-N-quinolin-2-yl-3H-benzimidazole-5-carboxamide.
What is the SMILES notation for 2-[4-(2-diethoxyphosphorylethenyl)-2,6-dimethylphenyl]-N-quinolin-2-yl-3H-benzimidazole-5-carboxamide?
The canonical SMILES for 2-[4-(2-diethoxyphosphorylethenyl)-2,6-dimethylphenyl]-N-quinolin-2-yl-3H-benzimidazole-5-carboxamide is CCOP(=O)(C=Cc1cc(C)c(-c2nc3ccc(C(=O)Nc4ccc5ccccc5n4)cc3[nH]2)c(C)c1)OCC.
What is the InChIKey of 2-[4-(2-diethoxyphosphorylethenyl)-2,6-dimethylphenyl]-N-quinolin-2-yl-3H-benzimidazole-5-carboxamide?
The InChIKey is HEIFOUCBNFWFKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31N4O4P/c1-5-38-40(37,39-6-2)16-15-22-17-20(3)29(21(4)18-22)30-33-26-13-11-24(19-27(26)34-30)31(36)35-28-14-12-23-9-7-8-10-25(23)32-28/h7-19H,5-6H2,1-4H3,(H,33,34)(H,32,35,36).
What are the key properties of 2-[4-(2-diethoxyphosphorylethenyl)-2,6-dimethylphenyl]-N-quinolin-2-yl-3H-benzimidazole-5-carboxamide?
2-[4-(2-diethoxyphosphorylethenyl)-2,6-dimethylphenyl]-N-quinolin-2-yl-3H-benzimidazole-5-carboxamide has a molecular weight of 554.59 g/mol, XLogP of 7.88, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-diethoxyphosphorylethenyl)-2,6-dimethylphenyl]-N-quinolin-2-yl-3H-benzimidazole-5-carboxamide is sourced from PubChem (CID 91558660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).