N-[4-[5-[(3,4-dimethoxybenzoyl)amino]-1,3-benzoxazol-2-yl]phenyl]-3,4-dimethoxybenzamide

C31H27N3O7 — CID 53356241

IUPACN-[4-[5-[(3,4-dimethoxybenzoyl)amino]-1,3-benzoxazol-2-yl]phenyl]-3,4-dimethoxybenzamide
SMILESCOc1ccc(C(=O)Nc2ccc(-c3nc4cc(NC(=O)c5ccc(OC)c(OC)c5)ccc4o3)cc2)cc1OC
InChIInChI=1S/C31H27N3O7/c1-37-25-12-7-19(15-27(25)39-3)29(35)32-21-9-5-18(6-10-21)31-34-23-17-22(11-14-24(23)41-31)33-30(36)20-8-13-26(38-2)28(16-20)40-4/h5-17H,1-4H3,(H,32,35)(H,33,36)
InChIKeyRJWQVZTYULFYHZ-UHFFFAOYSA-N
MW553.57 g/mol
LogP6.03
Rot. Bonds9

About N-[4-[5-[(3,4-dimethoxybenzoyl)amino]-1,3-benzoxazol-2-yl]phenyl]-3,4-dimethoxybenzamide

N-[4-[5-[(3,4-dimethoxybenzoyl)amino]-1,3-benzoxazol-2-yl]phenyl]-3,4-dimethoxybenzamide (PubChem CID 53356241) has the molecular formula C31H27N3O7 and a molecular weight of 553.57 g/mol. Its IUPAC name is N-[4-[5-[(3,4-dimethoxybenzoyl)amino]-1,3-benzoxazol-2-yl]phenyl]-3,4-dimethoxybenzamide.

Molecular Properties

Compound NameN-[4-[5-[(3,4-dimethoxybenzoyl)amino]-1,3-benzoxazol-2-yl]phenyl]-3,4-dimethoxybenzamide
PubChem CID53356241
Molecular FormulaC31H27N3O7
Molecular Weight553.57 g/mol
Exact Mass553.18
IUPAC NameN-[4-[5-[(3,4-dimethoxybenzoyl)amino]-1,3-benzoxazol-2-yl]phenyl]-3,4-dimethoxybenzamide
SMILESCOc1ccc(C(=O)Nc2ccc(-c3nc4cc(NC(=O)c5ccc(OC)c(OC)c5)ccc4o3)cc2)cc1OC
InChIInChI=1S/C31H27N3O7/c1-37-25-12-7-19(15-27(25)39-3)29(35)32-21-9-5-18(6-10-21)31-34-23-17-22(11-14-24(23)41-31)33-30(36)20-8-13-26(38-2)28(16-20)40-4/h5-17H,1-4H3,(H,32,35)(H,33,36)
InChIKeyRJWQVZTYULFYHZ-UHFFFAOYSA-N
XLogP6.03
TPSA121.15 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.57
LogP ≤ 56.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

N-[4-(1,3-benzoxazol-2-yl)phenyl]-3,4-dimethoxybenzamide
CID 1114221
N-[4-[5-[(2R)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]-3,4-dimethoxybenzamide
CID 92847447
4-methoxy-N-[4-(5-methoxy-1,3-benzoxazol-2-yl)phenyl]benzamide
CID 5017384
3,4-dichloro-N-[2-(4-methoxyphenyl)-1,3-benzoxazol-5-yl]benzamide
CID 1338100
3,4-dichloro-N-[4-[5-[(3,4-dichlorobenzoyl)amino]-1,3-benzoxazol-2-yl]phenyl]benzamide
CID 53356242
N-[2-(3,4-dimethoxyphenyl)-1,3-benzoxazol-5-yl]-3-(2-methylpropoxy)benzamide
CID 17128533
N-[2-(4-methoxyphenyl)-1,3-benzoxazol-5-yl]pyridine-4-carboxamide
CID 25187792
N-[2-(3,4-dimethylphenyl)-1,3-benzoxazol-5-yl]-3,4-dimethylbenzamide
CID 3395409
N-[4-(5-benzamido-1,3-benzoxazol-2-yl)phenyl]benzamide
CID 53356244
N-[2-(3-bromo-4-methoxyphenyl)-1,3-benzoxazol-5-yl]-4-ethoxybenzamide
CID 1002508
N-[4-(5-chloro-1,3-benzoxazol-2-yl)phenyl]-4-methoxy-3-nitrobenzamide
CID 1101614
5-bromo-2-methoxy-N-[2-(4-methylphenyl)-1,3-benzoxazol-5-yl]benzamide
CID 1341227

Frequently Asked Questions

What is the IUPAC name of N-[4-[5-[(3,4-dimethoxybenzoyl)amino]-1,3-benzoxazol-2-yl]phenyl]-3,4-dimethoxybenzamide?
The IUPAC name of N-[4-[5-[(3,4-dimethoxybenzoyl)amino]-1,3-benzoxazol-2-yl]phenyl]-3,4-dimethoxybenzamide (CID 53356241) is N-[4-[5-[(3,4-dimethoxybenzoyl)amino]-1,3-benzoxazol-2-yl]phenyl]-3,4-dimethoxybenzamide.
What is the SMILES notation for N-[4-[5-[(3,4-dimethoxybenzoyl)amino]-1,3-benzoxazol-2-yl]phenyl]-3,4-dimethoxybenzamide?
The canonical SMILES for N-[4-[5-[(3,4-dimethoxybenzoyl)amino]-1,3-benzoxazol-2-yl]phenyl]-3,4-dimethoxybenzamide is COc1ccc(C(=O)Nc2ccc(-c3nc4cc(NC(=O)c5ccc(OC)c(OC)c5)ccc4o3)cc2)cc1OC.
What is the InChIKey of N-[4-[5-[(3,4-dimethoxybenzoyl)amino]-1,3-benzoxazol-2-yl]phenyl]-3,4-dimethoxybenzamide?
The InChIKey is RJWQVZTYULFYHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27N3O7/c1-37-25-12-7-19(15-27(25)39-3)29(35)32-21-9-5-18(6-10-21)31-34-23-17-22(11-14-24(23)41-31)33-30(36)20-8-13-26(38-2)28(16-20)40-4/h5-17H,1-4H3,(H,32,35)(H,33,36).
What are the key properties of N-[4-[5-[(3,4-dimethoxybenzoyl)amino]-1,3-benzoxazol-2-yl]phenyl]-3,4-dimethoxybenzamide?
N-[4-[5-[(3,4-dimethoxybenzoyl)amino]-1,3-benzoxazol-2-yl]phenyl]-3,4-dimethoxybenzamide has a molecular weight of 553.57 g/mol, XLogP of 6.03, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[5-[(3,4-dimethoxybenzoyl)amino]-1,3-benzoxazol-2-yl]phenyl]-3,4-dimethoxybenzamide is sourced from PubChem (CID 53356241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).