2-[1-[[7-(4-methoxy-N-methylanilino)-3,4-dihydro-2H-chromen-4-yl]methyl]benzimidazol-2-yl]pyridine-4-carboxylic acid

C31H28N4O4 — CID 130361513

IUPAC2-[1-[[7-(4-methoxy-N-methylanilino)-3,4-dihydro-2H-chromen-4-yl]methyl]benzimidazol-2-yl]pyridine-4-carboxylic acid
SMILESCOc1ccc(N(C)c2ccc3c(c2)OCCC3Cn2c(-c3cc(C(=O)O)ccn3)nc3ccccc32)cc1
InChIInChI=1S/C31H28N4O4/c1-34(22-7-10-24(38-2)11-8-22)23-9-12-25-21(14-16-39-29(25)18-23)19-35-28-6-4-3-5-26(28)33-30(35)27-17-20(31(36)37)13-15-32-27/h3-13,15,17-18,21H,14,16,19H2,1-2H3,(H,36,37)
InChIKeyNFKPVHPGZSIQDD-UHFFFAOYSA-N
MW520.59 g/mol
LogP6.14
Rot. Bonds7

About 2-[1-[[7-(4-methoxy-N-methylanilino)-3,4-dihydro-2H-chromen-4-yl]methyl]benzimidazol-2-yl]pyridine-4-carboxylic acid

2-[1-[[7-(4-methoxy-N-methylanilino)-3,4-dihydro-2H-chromen-4-yl]methyl]benzimidazol-2-yl]pyridine-4-carboxylic acid (PubChem CID 130361513) has the molecular formula C31H28N4O4 and a molecular weight of 520.59 g/mol. Its IUPAC name is 2-[1-[[7-(4-methoxy-N-methylanilino)-3,4-dihydro-2H-chromen-4-yl]methyl]benzimidazol-2-yl]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-[1-[[7-(4-methoxy-N-methylanilino)-3,4-dihydro-2H-chromen-4-yl]methyl]benzimidazol-2-yl]pyridine-4-carboxylic acid
PubChem CID130361513
Molecular FormulaC31H28N4O4
Molecular Weight520.59 g/mol
Exact Mass520.21
IUPAC Name2-[1-[[7-(4-methoxy-N-methylanilino)-3,4-dihydro-2H-chromen-4-yl]methyl]benzimidazol-2-yl]pyridine-4-carboxylic acid
SMILESCOc1ccc(N(C)c2ccc3c(c2)OCCC3Cn2c(-c3cc(C(=O)O)ccn3)nc3ccccc32)cc1
InChIInChI=1S/C31H28N4O4/c1-34(22-7-10-24(38-2)11-8-22)23-9-12-25-21(14-16-39-29(25)18-23)19-35-28-6-4-3-5-26(28)33-30(35)27-17-20(31(36)37)13-15-32-27/h3-13,15,17-18,21H,14,16,19H2,1-2H3,(H,36,37)
InChIKeyNFKPVHPGZSIQDD-UHFFFAOYSA-N
XLogP6.14
TPSA89.71 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.59
LogP ≤ 56.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[[7-(4-methoxy-N-methylanilino)-3,4-dihydro-2H-chromen-4-yl]methyl]benzimidazol-2-yl]pyridine-4-carboxylic acid?
The IUPAC name of 2-[1-[[7-(4-methoxy-N-methylanilino)-3,4-dihydro-2H-chromen-4-yl]methyl]benzimidazol-2-yl]pyridine-4-carboxylic acid (CID 130361513) is 2-[1-[[7-(4-methoxy-N-methylanilino)-3,4-dihydro-2H-chromen-4-yl]methyl]benzimidazol-2-yl]pyridine-4-carboxylic acid.
What is the SMILES notation for 2-[1-[[7-(4-methoxy-N-methylanilino)-3,4-dihydro-2H-chromen-4-yl]methyl]benzimidazol-2-yl]pyridine-4-carboxylic acid?
The canonical SMILES for 2-[1-[[7-(4-methoxy-N-methylanilino)-3,4-dihydro-2H-chromen-4-yl]methyl]benzimidazol-2-yl]pyridine-4-carboxylic acid is COc1ccc(N(C)c2ccc3c(c2)OCCC3Cn2c(-c3cc(C(=O)O)ccn3)nc3ccccc32)cc1.
What is the InChIKey of 2-[1-[[7-(4-methoxy-N-methylanilino)-3,4-dihydro-2H-chromen-4-yl]methyl]benzimidazol-2-yl]pyridine-4-carboxylic acid?
The InChIKey is NFKPVHPGZSIQDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28N4O4/c1-34(22-7-10-24(38-2)11-8-22)23-9-12-25-21(14-16-39-29(25)18-23)19-35-28-6-4-3-5-26(28)33-30(35)27-17-20(31(36)37)13-15-32-27/h3-13,15,17-18,21H,14,16,19H2,1-2H3,(H,36,37).
What are the key properties of 2-[1-[[7-(4-methoxy-N-methylanilino)-3,4-dihydro-2H-chromen-4-yl]methyl]benzimidazol-2-yl]pyridine-4-carboxylic acid?
2-[1-[[7-(4-methoxy-N-methylanilino)-3,4-dihydro-2H-chromen-4-yl]methyl]benzimidazol-2-yl]pyridine-4-carboxylic acid has a molecular weight of 520.59 g/mol, XLogP of 6.14, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[7-(4-methoxy-N-methylanilino)-3,4-dihydro-2H-chromen-4-yl]methyl]benzimidazol-2-yl]pyridine-4-carboxylic acid is sourced from PubChem (CID 130361513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).