benzhydryl 4-(2-methyl-4-nitroanilino)-4-oxobutanoate

C24H22N2O5 — CID 2940631

IUPACbenzhydryl 4-(2-methyl-4-nitroanilino)-4-oxobutanoate
SMILESCc1cc([N+](=O)[O-])ccc1NC(=O)CCC(=O)OC(c1ccccc1)c1ccccc1
InChIInChI=1S/C24H22N2O5/c1-17-16-20(26(29)30)12-13-21(17)25-22(27)14-15-23(28)31-24(18-8-4-2-5-9-18)19-10-6-3-7-11-19/h2-13,16,24H,14-15H2,1H3,(H,25,27)
InChIKeyOYNDABSYBCFDBX-UHFFFAOYSA-N
MW418.45 g/mol
LogP4.95
Rot. Bonds8

About benzhydryl 4-(2-methyl-4-nitroanilino)-4-oxobutanoate

benzhydryl 4-(2-methyl-4-nitroanilino)-4-oxobutanoate (PubChem CID 2940631) has the molecular formula C24H22N2O5 and a molecular weight of 418.45 g/mol. Its IUPAC name is benzhydryl 4-(2-methyl-4-nitroanilino)-4-oxobutanoate.

Molecular Properties

Compound Namebenzhydryl 4-(2-methyl-4-nitroanilino)-4-oxobutanoate
PubChem CID2940631
Molecular FormulaC24H22N2O5
Molecular Weight418.45 g/mol
Exact Mass418.15
IUPAC Namebenzhydryl 4-(2-methyl-4-nitroanilino)-4-oxobutanoate
SMILESCc1cc([N+](=O)[O-])ccc1NC(=O)CCC(=O)OC(c1ccccc1)c1ccccc1
InChIInChI=1S/C24H22N2O5/c1-17-16-20(26(29)30)12-13-21(17)25-22(27)14-15-23(28)31-24(18-8-4-2-5-9-18)19-10-6-3-7-11-19/h2-13,16,24H,14-15H2,1H3,(H,25,27)
InChIKeyOYNDABSYBCFDBX-UHFFFAOYSA-N
XLogP4.95
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.45
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

benzhydryl 4-(4-methyl-2-nitroanilino)-4-oxobutanoate
CID 9172228
methyl 4-(2-methyl-4-nitroanilino)-4-oxobutanoate
CID 2844064
benzhydryl 4-(3-nitroanilino)-4-oxobutanoate
CID 1310271
3-amino-N-(2-methyl-4-nitrophenyl)propanamide
CID 43424697
2-methoxy-N-(2-methyl-4-nitrophenyl)-2-phenylacetamide
CID 23790591
N-(2-methyl-4-nitrophenyl)-2-phenylbutanamide
CID 2891424
[2-(2-methyl-4-nitroanilino)-2-oxoethyl] (2S,3S)-3-methyl-2-phenylpentanoate
CID 7772205
5-amino-4-methyl-N-(2-methyl-4-nitrophenyl)pentanamide
CID 82011572
[2-(2-methyl-4-nitroanilino)-2-oxoethyl] 2-(2-methylphenyl)sulfanylacetate
CID 7555285
1-[(2R)-2-hydroxy-2-phenylethyl]-3-(2-methyl-4-nitrophenyl)urea
CID 99702023
(2R)-N-(2-methyl-4-nitrophenyl)-2-phenyl-2-phenylsulfanylacetamide
CID 7183598
benzhydryl 4-(3-methylanilino)-4-oxobutanoate
CID 126185876

Frequently Asked Questions

What is the IUPAC name of benzhydryl 4-(2-methyl-4-nitroanilino)-4-oxobutanoate?
The IUPAC name of benzhydryl 4-(2-methyl-4-nitroanilino)-4-oxobutanoate (CID 2940631) is benzhydryl 4-(2-methyl-4-nitroanilino)-4-oxobutanoate.
What is the SMILES notation for benzhydryl 4-(2-methyl-4-nitroanilino)-4-oxobutanoate?
The canonical SMILES for benzhydryl 4-(2-methyl-4-nitroanilino)-4-oxobutanoate is Cc1cc([N+](=O)[O-])ccc1NC(=O)CCC(=O)OC(c1ccccc1)c1ccccc1.
What is the InChIKey of benzhydryl 4-(2-methyl-4-nitroanilino)-4-oxobutanoate?
The InChIKey is OYNDABSYBCFDBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N2O5/c1-17-16-20(26(29)30)12-13-21(17)25-22(27)14-15-23(28)31-24(18-8-4-2-5-9-18)19-10-6-3-7-11-19/h2-13,16,24H,14-15H2,1H3,(H,25,27).
What are the key properties of benzhydryl 4-(2-methyl-4-nitroanilino)-4-oxobutanoate?
benzhydryl 4-(2-methyl-4-nitroanilino)-4-oxobutanoate has a molecular weight of 418.45 g/mol, XLogP of 4.95, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzhydryl 4-(2-methyl-4-nitroanilino)-4-oxobutanoate is sourced from PubChem (CID 2940631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).