2-[4-[[6-[(3,4-dimethoxyphenyl)methylcarbamoyl]-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid

C35H35N3O5 — CID 57380415

IUPAC2-[4-[[6-[(3,4-dimethoxyphenyl)methylcarbamoyl]-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid
SMILESCCCc1nc2c(C)cc(C(=O)NCc3ccc(OC)c(OC)c3)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIInChI=1S/C35H35N3O5/c1-5-8-32-37-33-22(2)17-26(34(39)36-20-24-13-16-30(42-3)31(18-24)43-4)19-29(33)38(32)21-23-11-14-25(15-12-23)27-9-6-7-10-28(27)35(40)41/h6-7,9-19H,5,8,20-21H2,1-4H3,(H,36,39)(H,40,41)
InChIKeySTQJLCIXSTXFST-UHFFFAOYSA-N
MW577.68 g/mol
LogP6.66
Rot. Bonds11

About 2-[4-[[6-[(3,4-dimethoxyphenyl)methylcarbamoyl]-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid

2-[4-[[6-[(3,4-dimethoxyphenyl)methylcarbamoyl]-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid (PubChem CID 57380415) has the molecular formula C35H35N3O5 and a molecular weight of 577.68 g/mol. Its IUPAC name is 2-[4-[[6-[(3,4-dimethoxyphenyl)methylcarbamoyl]-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-[4-[[6-[(3,4-dimethoxyphenyl)methylcarbamoyl]-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid
PubChem CID57380415
Molecular FormulaC35H35N3O5
Molecular Weight577.68 g/mol
Exact Mass577.26
IUPAC Name2-[4-[[6-[(3,4-dimethoxyphenyl)methylcarbamoyl]-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid
SMILESCCCc1nc2c(C)cc(C(=O)NCc3ccc(OC)c(OC)c3)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIInChI=1S/C35H35N3O5/c1-5-8-32-37-33-22(2)17-26(34(39)36-20-24-13-16-30(42-3)31(18-24)43-4)19-29(33)38(32)21-23-11-14-25(15-12-23)27-9-6-7-10-28(27)35(40)41/h6-7,9-19H,5,8,20-21H2,1-4H3,(H,36,39)(H,40,41)
InChIKeySTQJLCIXSTXFST-UHFFFAOYSA-N
XLogP6.66
TPSA102.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.68
LogP ≤ 56.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[6-[(3,4-dimethoxyphenyl)methylcarbamoyl]-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid?
The IUPAC name of 2-[4-[[6-[(3,4-dimethoxyphenyl)methylcarbamoyl]-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid (CID 57380415) is 2-[4-[[6-[(3,4-dimethoxyphenyl)methylcarbamoyl]-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid.
What is the SMILES notation for 2-[4-[[6-[(3,4-dimethoxyphenyl)methylcarbamoyl]-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid?
The canonical SMILES for 2-[4-[[6-[(3,4-dimethoxyphenyl)methylcarbamoyl]-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid is CCCc1nc2c(C)cc(C(=O)NCc3ccc(OC)c(OC)c3)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1.
What is the InChIKey of 2-[4-[[6-[(3,4-dimethoxyphenyl)methylcarbamoyl]-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid?
The InChIKey is STQJLCIXSTXFST-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H35N3O5/c1-5-8-32-37-33-22(2)17-26(34(39)36-20-24-13-16-30(42-3)31(18-24)43-4)19-29(33)38(32)21-23-11-14-25(15-12-23)27-9-6-7-10-28(27)35(40)41/h6-7,9-19H,5,8,20-21H2,1-4H3,(H,36,39)(H,40,41).
What are the key properties of 2-[4-[[6-[(3,4-dimethoxyphenyl)methylcarbamoyl]-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid?
2-[4-[[6-[(3,4-dimethoxyphenyl)methylcarbamoyl]-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid has a molecular weight of 577.68 g/mol, XLogP of 6.66, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[6-[(3,4-dimethoxyphenyl)methylcarbamoyl]-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid is sourced from PubChem (CID 57380415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).