methyl 3-[4-(4-chloro-N-methylanilino)benzoyl]-5-(phenylcarbamoyl)benzoate

C29H23ClN2O4 — CID 66628498

IUPACmethyl 3-[4-(4-chloro-N-methylanilino)benzoyl]-5-(phenylcarbamoyl)benzoate
SMILESCOC(=O)c1cc(C(=O)Nc2ccccc2)cc(C(=O)c2ccc(N(C)c3ccc(Cl)cc3)cc2)c1
InChIInChI=1S/C29H23ClN2O4/c1-32(26-14-10-23(30)11-15-26)25-12-8-19(9-13-25)27(33)20-16-21(18-22(17-20)29(35)36-2)28(34)31-24-6-4-3-5-7-24/h3-18H,1-2H3,(H,31,34)
InChIKeyNDFBBCDWLZXJKX-UHFFFAOYSA-N
MW498.97 g/mol
LogP6.38
Rot. Bonds7

About methyl 3-[4-(4-chloro-N-methylanilino)benzoyl]-5-(phenylcarbamoyl)benzoate

methyl 3-[4-(4-chloro-N-methylanilino)benzoyl]-5-(phenylcarbamoyl)benzoate (PubChem CID 66628498) has the molecular formula C29H23ClN2O4 and a molecular weight of 498.97 g/mol. Its IUPAC name is methyl 3-[4-(4-chloro-N-methylanilino)benzoyl]-5-(phenylcarbamoyl)benzoate.

Molecular Properties

Compound Namemethyl 3-[4-(4-chloro-N-methylanilino)benzoyl]-5-(phenylcarbamoyl)benzoate
PubChem CID66628498
Molecular FormulaC29H23ClN2O4
Molecular Weight498.97 g/mol
Exact Mass498.13
IUPAC Namemethyl 3-[4-(4-chloro-N-methylanilino)benzoyl]-5-(phenylcarbamoyl)benzoate
SMILESCOC(=O)c1cc(C(=O)Nc2ccccc2)cc(C(=O)c2ccc(N(C)c3ccc(Cl)cc3)cc2)c1
InChIInChI=1S/C29H23ClN2O4/c1-32(26-14-10-23(30)11-15-26)25-12-8-19(9-13-25)27(33)20-16-21(18-22(17-20)29(35)36-2)28(34)31-24-6-4-3-5-7-24/h3-18H,1-2H3,(H,31,34)
InChIKeyNDFBBCDWLZXJKX-UHFFFAOYSA-N
XLogP6.38
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.97
LogP ≤ 56.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-[4-(4-chloro-N-methylanilino)benzoyl]-5-[(1-phenylcyclobutanecarbonyl)amino]benzoate
CID 91269171
3,5-dichloro-N-[4-(N-methylanilino)phenyl]benzamide
CID 22886497
methyl 3-[4-(4-chloro-N-methylanilino)benzoyl]-5-(3,4-difluorophenyl)sulfanylbenzoate
CID 66628654
methyl 3-(4-chlorobenzoyl)benzoate
CID 15984758
methyl 4-[[5-(N-methylanilino)pyridine-2-carbonyl]amino]benzoate
CID 109197694
methyl 3-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-5-phenoxybenzoate
CID 66628309
methyl 3-[(4-chlorophenyl)carbamoyl]-5-nitrobenzoate
CID 690575
3,5-dichloro-N-[4-(4-chlorobenzoyl)phenyl]benzamide
CID 14146500
methyl 4-[[3-[methyl(phenyl)carbamoyl]phenyl]carbamoyl]benzoate
CID 17227914
methyl 4-(4-methoxycarbonyl-N-methylanilino)benzoate
CID 11335546
4-chloro-N-[3-(dimethylamino)phenyl]benzamide
CID 2310755
N-(4-anilinophenyl)-4-chlorobenzamide
CID 681104

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-(4-chloro-N-methylanilino)benzoyl]-5-(phenylcarbamoyl)benzoate?
The IUPAC name of methyl 3-[4-(4-chloro-N-methylanilino)benzoyl]-5-(phenylcarbamoyl)benzoate (CID 66628498) is methyl 3-[4-(4-chloro-N-methylanilino)benzoyl]-5-(phenylcarbamoyl)benzoate.
What is the SMILES notation for methyl 3-[4-(4-chloro-N-methylanilino)benzoyl]-5-(phenylcarbamoyl)benzoate?
The canonical SMILES for methyl 3-[4-(4-chloro-N-methylanilino)benzoyl]-5-(phenylcarbamoyl)benzoate is COC(=O)c1cc(C(=O)Nc2ccccc2)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-(phenylcarbamoyl)benzoate?
The InChIKey is NDFBBCDWLZXJKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23ClN2O4/c1-32(26-14-10-23(30)11-15-26)25-12-8-19(9-13-25)27(33)20-16-21(18-22(17-20)29(35)36-2)28(34)31-24-6-4-3-5-7-24/h3-18H,1-2H3,(H,31,34).
What are the key properties of methyl 3-[4-(4-chloro-N-methylanilino)benzoyl]-5-(phenylcarbamoyl)benzoate?
methyl 3-[4-(4-chloro-N-methylanilino)benzoyl]-5-(phenylcarbamoyl)benzoate has a molecular weight of 498.97 g/mol, XLogP of 6.38, 7 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-(phenylcarbamoyl)benzoate is sourced from PubChem (CID 66628498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).