(3R)-4-(4-chloroanilino)-3-[(4-methylphenyl)methyl]-4-oxobutanoate

C18H17ClNO3- — CID 6940823

IUPAC(3R)-4-(4-chloroanilino)-3-[(4-methylphenyl)methyl]-4-oxobutanoate
SMILESCc1ccc(C[C@H](CC(=O)[O-])C(=O)Nc2ccc(Cl)cc2)cc1
InChIInChI=1S/C18H18ClNO3/c1-12-2-4-13(5-3-12)10-14(11-17(21)22)18(23)20-16-8-6-15(19)7-9-16/h2-9,14H,10-11H2,1H3,(H,20,23)(H,21,22)/p-1/t14-/m1/s1
InChIKeyIKWJFAZZSCWTDM-CQSZACIVSA-M
MW330.79 g/mol
LogP2.59
Rot. Bonds6

About (3R)-4-(4-chloroanilino)-3-[(4-methylphenyl)methyl]-4-oxobutanoate

(3R)-4-(4-chloroanilino)-3-[(4-methylphenyl)methyl]-4-oxobutanoate (PubChem CID 6940823) has the molecular formula C18H17ClNO3- and a molecular weight of 330.79 g/mol. Its IUPAC name is (3R)-4-(4-chloroanilino)-3-[(4-methylphenyl)methyl]-4-oxobutanoate.

Molecular Properties

Compound Name(3R)-4-(4-chloroanilino)-3-[(4-methylphenyl)methyl]-4-oxobutanoate
PubChem CID6940823
Molecular FormulaC18H17ClNO3-
Molecular Weight330.79 g/mol
Exact Mass330.09
IUPAC Name(3R)-4-(4-chloroanilino)-3-[(4-methylphenyl)methyl]-4-oxobutanoate
SMILESCc1ccc(C[C@H](CC(=O)[O-])C(=O)Nc2ccc(Cl)cc2)cc1
InChIInChI=1S/C18H18ClNO3/c1-12-2-4-13(5-3-12)10-14(11-17(21)22)18(23)20-16-8-6-15(19)7-9-16/h2-9,14H,10-11H2,1H3,(H,20,23)(H,21,22)/p-1/t14-/m1/s1
InChIKeyIKWJFAZZSCWTDM-CQSZACIVSA-M
XLogP2.59
TPSA69.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.79
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3R)-3-[(4-chlorophenyl)methyl]-4-(4-nitroanilino)-4-oxobutanoate
CID 7446194
4-(4-chloroanilino)-3-[(4-chlorophenyl)methyl]-4-oxobutanoic acid
CID 3122015
4-(4-methoxyanilino)-3-[(4-methoxyphenyl)methyl]-4-oxobutanoate
CID 4248992
(3R)-3-[(4-methylphenyl)methyl]-4-(3-nitroanilino)-4-oxobutanoate
CID 7364016
(3R)-3-[(3,5-dimethylphenyl)methyl]-4-(4-fluoroanilino)-4-oxobutanoate
CID 7387430
(3S)-4-anilino-3-[(4-methylphenyl)methyl]-4-oxobutanoic acid
CID 761482
4-anilino-3-[(4-methylphenyl)methyl]-4-oxobutanoic acid
CID 2853882
(3S)-3-[(4-chlorophenyl)methyl]-4-(2-iodoanilino)-4-oxobutanoate
CID 6967220
(3R)-4-(2,6-dimethoxyanilino)-3-[(4-methylphenyl)methyl]-4-oxobutanoate
CID 7745730
(3R)-3-benzyl-4-(4-methoxyanilino)-4-oxobutanoate
CID 6936206
(2R)-2-benzyl-4-hydrazinyl-N-(4-methylphenyl)-4-oxobutanamide
CID 6940528
(2S)-2-benzyl-4-hydrazinyl-N-(4-methylphenyl)-4-oxobutanamide
CID 6940527

Frequently Asked Questions

What is the IUPAC name of (3R)-4-(4-chloroanilino)-3-[(4-methylphenyl)methyl]-4-oxobutanoate?
The IUPAC name of (3R)-4-(4-chloroanilino)-3-[(4-methylphenyl)methyl]-4-oxobutanoate (CID 6940823) is (3R)-4-(4-chloroanilino)-3-[(4-methylphenyl)methyl]-4-oxobutanoate.
What is the SMILES notation for (3R)-4-(4-chloroanilino)-3-[(4-methylphenyl)methyl]-4-oxobutanoate?
The canonical SMILES for (3R)-4-(4-chloroanilino)-3-[(4-methylphenyl)methyl]-4-oxobutanoate is Cc1ccc(C[C@H](CC(=O)[O-])C(=O)Nc2ccc(Cl)cc2)cc1.
What is the InChIKey of (3R)-4-(4-chloroanilino)-3-[(4-methylphenyl)methyl]-4-oxobutanoate?
The InChIKey is IKWJFAZZSCWTDM-CQSZACIVSA-M. The full InChI is InChI=1S/C18H18ClNO3/c1-12-2-4-13(5-3-12)10-14(11-17(21)22)18(23)20-16-8-6-15(19)7-9-16/h2-9,14H,10-11H2,1H3,(H,20,23)(H,21,22)/p-1/t14-/m1/s1.
What are the key properties of (3R)-4-(4-chloroanilino)-3-[(4-methylphenyl)methyl]-4-oxobutanoate?
(3R)-4-(4-chloroanilino)-3-[(4-methylphenyl)methyl]-4-oxobutanoate has a molecular weight of 330.79 g/mol, XLogP of 2.59, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4-(4-chloroanilino)-3-[(4-methylphenyl)methyl]-4-oxobutanoate is sourced from PubChem (CID 6940823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).