methyl 3-[4-(4-chloro-N-methylanilino)benzoyl]-5-[(1-phenylcyclobutanecarbonyl)amino]benzoate

C33H29ClN2O4 — CID 91269171

IUPACmethyl 3-[4-(4-chloro-N-methylanilino)benzoyl]-5-[(1-phenylcyclobutanecarbonyl)amino]benzoate
SMILESCOC(=O)c1cc(NC(=O)C2(c3ccccc3)CCC2)cc(C(=O)c2ccc(N(C)c3ccc(Cl)cc3)cc2)c1
InChIInChI=1S/C33H29ClN2O4/c1-36(29-15-11-26(34)12-16-29)28-13-9-22(10-14-28)30(37)23-19-24(31(38)40-2)21-27(20-23)35-32(39)33(17-6-18-33)25-7-4-3-5-8-25/h3-5,7-16,19-21H,6,17-18H2,1-2H3,(H,35,39)
InChIKeyZUCINDCCFGDADO-UHFFFAOYSA-N
MW553.06 g/mol
LogP7.19
Rot. Bonds8

About methyl 3-[4-(4-chloro-N-methylanilino)benzoyl]-5-[(1-phenylcyclobutanecarbonyl)amino]benzoate

methyl 3-[4-(4-chloro-N-methylanilino)benzoyl]-5-[(1-phenylcyclobutanecarbonyl)amino]benzoate (PubChem CID 91269171) has the molecular formula C33H29ClN2O4 and a molecular weight of 553.06 g/mol. Its IUPAC name is methyl 3-[4-(4-chloro-N-methylanilino)benzoyl]-5-[(1-phenylcyclobutanecarbonyl)amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[4-(4-chloro-N-methylanilino)benzoyl]-5-[(1-phenylcyclobutanecarbonyl)amino]benzoate
PubChem CID91269171
Molecular FormulaC33H29ClN2O4
Molecular Weight553.06 g/mol
Exact Mass552.18
IUPAC Namemethyl 3-[4-(4-chloro-N-methylanilino)benzoyl]-5-[(1-phenylcyclobutanecarbonyl)amino]benzoate
SMILESCOC(=O)c1cc(NC(=O)C2(c3ccccc3)CCC2)cc(C(=O)c2ccc(N(C)c3ccc(Cl)cc3)cc2)c1
InChIInChI=1S/C33H29ClN2O4/c1-36(29-15-11-26(34)12-16-29)28-13-9-22(10-14-28)30(37)23-19-24(31(38)40-2)21-27(20-23)35-32(39)33(17-6-18-33)25-7-4-3-5-8-25/h3-5,7-16,19-21H,6,17-18H2,1-2H3,(H,35,39)
InChIKeyZUCINDCCFGDADO-UHFFFAOYSA-N
XLogP7.19
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.06
LogP ≤ 57.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 3-[4-(4-chloro-N-methylanilino)benzoyl]-5-[(1-phenylcyclobutanecarbonyl)amino]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 3-[4-(4-chloro-N-methylanilino)benzoyl]-5-(phenylcarbamoyl)benzoate
CID 66628498
methyl 4-chloro-3-[(1-phenylcyclobutanecarbonyl)amino]benzoate
CID 110438531
methyl 4-chloro-3-[(1-phenylcyclopentanecarbonyl)amino]benzoate
CID 100573422
methyl 4-chloro-3-[[1-(4-chlorophenyl)cyclobutanecarbonyl]amino]benzoate
CID 55338524
1-(4-chlorophenyl)-N-phenylcyclopentane-1-carboxamide
CID 22236982
methyl 3-[4-(4-chloro-N-methylanilino)benzoyl]-5-(3,4-difluorophenyl)sulfanylbenzoate
CID 66628654
N-(5-chloro-2-methylphenyl)-1-phenylcyclobutane-1-carboxamide
CID 27445227
N-(3-chloro-4-methylphenyl)-1-phenylcyclobutane-1-carboxamide
CID 110438526
methyl 3-[[[1-(4-chlorophenyl)cyclobutanecarbonyl]amino]methyl]-5-[(2-thiophen-3-ylacetyl)amino]benzoate
CID 26278096
methyl 3-(4-chlorobenzoyl)benzoate
CID 15984758
2-chloro-5-[[1-(4-chlorophenyl)cyclobutanecarbonyl]amino]-N,N-dimethylbenzamide
CID 55674742
methyl 2-[[4-[[1-(4-chlorophenyl)cyclobutanecarbonyl]amino]benzoyl]amino]acetate
CID 60606151

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-(4-chloro-N-methylanilino)benzoyl]-5-[(1-phenylcyclobutanecarbonyl)amino]benzoate?
The IUPAC name of methyl 3-[4-(4-chloro-N-methylanilino)benzoyl]-5-[(1-phenylcyclobutanecarbonyl)amino]benzoate (CID 91269171) is methyl 3-[4-(4-chloro-N-methylanilino)benzoyl]-5-[(1-phenylcyclobutanecarbonyl)amino]benzoate.
What is the SMILES notation for methyl 3-[4-(4-chloro-N-methylanilino)benzoyl]-5-[(1-phenylcyclobutanecarbonyl)amino]benzoate?
The canonical SMILES for methyl 3-[4-(4-chloro-N-methylanilino)benzoyl]-5-[(1-phenylcyclobutanecarbonyl)amino]benzoate is COC(=O)c1cc(NC(=O)C2(c3ccccc3)CCC2)cc(C(=O)c2ccc(N(C)c3ccc(Cl)cc3)cc2)c1.
What is the InChIKey of methyl 3-[4-(4-chloro-N-methylanilino)benzoyl]-5-[(1-phenylcyclobutanecarbonyl)amino]benzoate?
The InChIKey is ZUCINDCCFGDADO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29ClN2O4/c1-36(29-15-11-26(34)12-16-29)28-13-9-22(10-14-28)30(37)23-19-24(31(38)40-2)21-27(20-23)35-32(39)33(17-6-18-33)25-7-4-3-5-8-25/h3-5,7-16,19-21H,6,17-18H2,1-2H3,(H,35,39).
What are the key properties of methyl 3-[4-(4-chloro-N-methylanilino)benzoyl]-5-[(1-phenylcyclobutanecarbonyl)amino]benzoate?
methyl 3-[4-(4-chloro-N-methylanilino)benzoyl]-5-[(1-phenylcyclobutanecarbonyl)amino]benzoate has a molecular weight of 553.06 g/mol, XLogP of 7.19, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-(4-chloro-N-methylanilino)benzoyl]-5-[(1-phenylcyclobutanecarbonyl)amino]benzoate is sourced from PubChem (CID 91269171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).