benzhydryl 4-(3-methylanilino)-4-oxobutanoate

C24H23NO3 — CID 126185876

IUPACbenzhydryl 4-(3-methylanilino)-4-oxobutanoate
SMILESCc1cccc(NC(=O)CCC(=O)OC(c2ccccc2)c2ccccc2)c1
InChIInChI=1S/C24H23NO3/c1-18-9-8-14-21(17-18)25-22(26)15-16-23(27)28-24(19-10-4-2-5-11-19)20-12-6-3-7-13-20/h2-14,17,24H,15-16H2,1H3,(H,25,26)
InChIKeyRYPLSESZVHQSHF-UHFFFAOYSA-N
MW373.45 g/mol
LogP5.05
Rot. Bonds7

About benzhydryl 4-(3-methylanilino)-4-oxobutanoate

benzhydryl 4-(3-methylanilino)-4-oxobutanoate (PubChem CID 126185876) has the molecular formula C24H23NO3 and a molecular weight of 373.45 g/mol. Its IUPAC name is benzhydryl 4-(3-methylanilino)-4-oxobutanoate.

Molecular Properties

Compound Namebenzhydryl 4-(3-methylanilino)-4-oxobutanoate
PubChem CID126185876
Molecular FormulaC24H23NO3
Molecular Weight373.45 g/mol
Exact Mass373.17
IUPAC Namebenzhydryl 4-(3-methylanilino)-4-oxobutanoate
SMILESCc1cccc(NC(=O)CCC(=O)OC(c2ccccc2)c2ccccc2)c1
InChIInChI=1S/C24H23NO3/c1-18-9-8-14-21(17-18)25-22(26)15-16-23(27)28-24(19-10-4-2-5-11-19)20-12-6-3-7-13-20/h2-14,17,24H,15-16H2,1H3,(H,25,26)
InChIKeyRYPLSESZVHQSHF-UHFFFAOYSA-N
XLogP5.05
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.45
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of benzhydryl 4-(3-methylanilino)-4-oxobutanoate?
The IUPAC name of benzhydryl 4-(3-methylanilino)-4-oxobutanoate (CID 126185876) is benzhydryl 4-(3-methylanilino)-4-oxobutanoate.
What is the SMILES notation for benzhydryl 4-(3-methylanilino)-4-oxobutanoate?
The canonical SMILES for benzhydryl 4-(3-methylanilino)-4-oxobutanoate is Cc1cccc(NC(=O)CCC(=O)OC(c2ccccc2)c2ccccc2)c1.
What is the InChIKey of benzhydryl 4-(3-methylanilino)-4-oxobutanoate?
The InChIKey is RYPLSESZVHQSHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23NO3/c1-18-9-8-14-21(17-18)25-22(26)15-16-23(27)28-24(19-10-4-2-5-11-19)20-12-6-3-7-13-20/h2-14,17,24H,15-16H2,1H3,(H,25,26).
What are the key properties of benzhydryl 4-(3-methylanilino)-4-oxobutanoate?
benzhydryl 4-(3-methylanilino)-4-oxobutanoate has a molecular weight of 373.45 g/mol, XLogP of 5.05, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzhydryl 4-(3-methylanilino)-4-oxobutanoate is sourced from PubChem (CID 126185876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).