N-[4-[6-[(3,5-dichlorobenzoyl)amino]-1H-benzimidazol-2-yl]phenyl]-3,4,5-trimethoxybenzamide

C30H24Cl2N4O5 — CID 20694991

IUPACN-[4-[6-[(3,5-dichlorobenzoyl)amino]-1H-benzimidazol-2-yl]phenyl]-3,4,5-trimethoxybenzamide
SMILESCOc1cc(C(=O)Nc2ccc(-c3nc4ccc(NC(=O)c5cc(Cl)cc(Cl)c5)cc4[nH]3)cc2)cc(OC)c1OC
InChIInChI=1S/C30H24Cl2N4O5/c1-39-25-12-18(13-26(40-2)27(25)41-3)30(38)33-21-6-4-16(5-7-21)28-35-23-9-8-22(15-24(23)36-28)34-29(37)17-10-19(31)14-20(32)11-17/h4-15H,1-3H3,(H,33,38)(H,34,37)(H,35,36)
InChIKeyQCNUBQJTCMJCIW-UHFFFAOYSA-N
MW591.45 g/mol
LogP7.07
Rot. Bonds8

About N-[4-[6-[(3,5-dichlorobenzoyl)amino]-1H-benzimidazol-2-yl]phenyl]-3,4,5-trimethoxybenzamide

N-[4-[6-[(3,5-dichlorobenzoyl)amino]-1H-benzimidazol-2-yl]phenyl]-3,4,5-trimethoxybenzamide (PubChem CID 20694991) has the molecular formula C30H24Cl2N4O5 and a molecular weight of 591.45 g/mol. Its IUPAC name is N-[4-[6-[(3,5-dichlorobenzoyl)amino]-1H-benzimidazol-2-yl]phenyl]-3,4,5-trimethoxybenzamide.

Molecular Properties

Compound NameN-[4-[6-[(3,5-dichlorobenzoyl)amino]-1H-benzimidazol-2-yl]phenyl]-3,4,5-trimethoxybenzamide
PubChem CID20694991
Molecular FormulaC30H24Cl2N4O5
Molecular Weight591.45 g/mol
Exact Mass590.11
IUPAC NameN-[4-[6-[(3,5-dichlorobenzoyl)amino]-1H-benzimidazol-2-yl]phenyl]-3,4,5-trimethoxybenzamide
SMILESCOc1cc(C(=O)Nc2ccc(-c3nc4ccc(NC(=O)c5cc(Cl)cc(Cl)c5)cc4[nH]3)cc2)cc(OC)c1OC
InChIInChI=1S/C30H24Cl2N4O5/c1-39-25-12-18(13-26(40-2)27(25)41-3)30(38)33-21-6-4-16(5-7-21)28-35-23-9-8-22(15-24(23)36-28)34-29(37)17-10-19(31)14-20(32)11-17/h4-15H,1-3H3,(H,33,38)(H,34,37)(H,35,36)
InChIKeyQCNUBQJTCMJCIW-UHFFFAOYSA-N
XLogP7.07
TPSA114.57 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.45
LogP ≤ 57.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-[6-[(3,5-dichlorobenzoyl)amino]-1H-benzimidazol-2-yl]phenyl]-3,4,5-trimethoxybenzamide?
The IUPAC name of N-[4-[6-[(3,5-dichlorobenzoyl)amino]-1H-benzimidazol-2-yl]phenyl]-3,4,5-trimethoxybenzamide (CID 20694991) is N-[4-[6-[(3,5-dichlorobenzoyl)amino]-1H-benzimidazol-2-yl]phenyl]-3,4,5-trimethoxybenzamide.
What is the SMILES notation for N-[4-[6-[(3,5-dichlorobenzoyl)amino]-1H-benzimidazol-2-yl]phenyl]-3,4,5-trimethoxybenzamide?
The canonical SMILES for N-[4-[6-[(3,5-dichlorobenzoyl)amino]-1H-benzimidazol-2-yl]phenyl]-3,4,5-trimethoxybenzamide is COc1cc(C(=O)Nc2ccc(-c3nc4ccc(NC(=O)c5cc(Cl)cc(Cl)c5)cc4[nH]3)cc2)cc(OC)c1OC.
What is the InChIKey of N-[4-[6-[(3,5-dichlorobenzoyl)amino]-1H-benzimidazol-2-yl]phenyl]-3,4,5-trimethoxybenzamide?
The InChIKey is QCNUBQJTCMJCIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24Cl2N4O5/c1-39-25-12-18(13-26(40-2)27(25)41-3)30(38)33-21-6-4-16(5-7-21)28-35-23-9-8-22(15-24(23)36-28)34-29(37)17-10-19(31)14-20(32)11-17/h4-15H,1-3H3,(H,33,38)(H,34,37)(H,35,36).
What are the key properties of N-[4-[6-[(3,5-dichlorobenzoyl)amino]-1H-benzimidazol-2-yl]phenyl]-3,4,5-trimethoxybenzamide?
N-[4-[6-[(3,5-dichlorobenzoyl)amino]-1H-benzimidazol-2-yl]phenyl]-3,4,5-trimethoxybenzamide has a molecular weight of 591.45 g/mol, XLogP of 7.07, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[6-[(3,5-dichlorobenzoyl)amino]-1H-benzimidazol-2-yl]phenyl]-3,4,5-trimethoxybenzamide is sourced from PubChem (CID 20694991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).