4-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzene-1,3-dicarboxylic acid

C34H30N4O4 — CID 59984617

IUPAC4-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzene-1,3-dicarboxylic acid
SMILESCCCc1nc2c(C)cc(-c3nc4ccccc4n3C)cc2n1Cc1ccc(-c2ccc(C(=O)O)cc2C(=O)O)cc1
InChIInChI=1S/C34H30N4O4/c1-4-7-30-36-31-20(2)16-24(32-35-27-8-5-6-9-28(27)37(32)3)18-29(31)38(30)19-21-10-12-22(13-11-21)25-15-14-23(33(39)40)17-26(25)34(41)42/h5-6,8-18H,4,7,19H2,1-3H3,(H,39,40)(H,41,42)
InChIKeyFXAQPYPJFQRSMT-UHFFFAOYSA-N
MW558.64 g/mol
LogP6.96
Rot. Bonds8

About 4-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzene-1,3-dicarboxylic acid

4-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzene-1,3-dicarboxylic acid (PubChem CID 59984617) has the molecular formula C34H30N4O4 and a molecular weight of 558.64 g/mol. Its IUPAC name is 4-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name4-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzene-1,3-dicarboxylic acid
PubChem CID59984617
Molecular FormulaC34H30N4O4
Molecular Weight558.64 g/mol
Exact Mass558.23
IUPAC Name4-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzene-1,3-dicarboxylic acid
SMILESCCCc1nc2c(C)cc(-c3nc4ccccc4n3C)cc2n1Cc1ccc(-c2ccc(C(=O)O)cc2C(=O)O)cc1
InChIInChI=1S/C34H30N4O4/c1-4-7-30-36-31-20(2)16-24(32-35-27-8-5-6-9-28(27)37(32)3)18-29(31)38(30)19-21-10-12-22(13-11-21)25-15-14-23(33(39)40)17-26(25)34(41)42/h5-6,8-18H,4,7,19H2,1-3H3,(H,39,40)(H,41,42)
InChIKeyFXAQPYPJFQRSMT-UHFFFAOYSA-N
XLogP6.96
TPSA110.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.64
LogP ≤ 56.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

CID 65999
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CID 2541
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CID 3025727
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CID 90202558
CID 90202558
CID 44373353
CID 44373353
CID 146525317
CID 146525317
CID 3050407
CID 3050407
CID 46927844
CID 46927844
CID 60148656
CID 60148656
CID 73347892
CID 73347892
CID 73347893
CID 73347893
CID 73353934
CID 73353934

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzene-1,3-dicarboxylic acid?
The IUPAC name of 4-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzene-1,3-dicarboxylic acid (CID 59984617) is 4-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzene-1,3-dicarboxylic acid.
What is the SMILES notation for 4-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzene-1,3-dicarboxylic acid?
The canonical SMILES for 4-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzene-1,3-dicarboxylic acid is CCCc1nc2c(C)cc(-c3nc4ccccc4n3C)cc2n1Cc1ccc(-c2ccc(C(=O)O)cc2C(=O)O)cc1.
What is the InChIKey of 4-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzene-1,3-dicarboxylic acid?
The InChIKey is FXAQPYPJFQRSMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H30N4O4/c1-4-7-30-36-31-20(2)16-24(32-35-27-8-5-6-9-28(27)37(32)3)18-29(31)38(30)19-21-10-12-22(13-11-21)25-15-14-23(33(39)40)17-26(25)34(41)42/h5-6,8-18H,4,7,19H2,1-3H3,(H,39,40)(H,41,42).
What are the key properties of 4-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzene-1,3-dicarboxylic acid?
4-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzene-1,3-dicarboxylic acid has a molecular weight of 558.64 g/mol, XLogP of 6.96, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 59984617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).