(3E)-3-[amino-(3-methylphenyl)methylidene]-4-phenyloxolan-2-one

C18H17NO2 — CID 102266194

IUPAC(3E)-3-[amino-(3-methylphenyl)methylidene]-4-phenyloxolan-2-one
SMILESCc1cccc(/C(N)=C2\C(=O)OCC2c2ccccc2)c1
InChIInChI=1S/C18H17NO2/c1-12-6-5-9-14(10-12)17(19)16-15(11-21-18(16)20)13-7-3-2-4-8-13/h2-10,15H,11,19H2,1H3/b17-16+
InChIKeyDOFAQRCEVJWKRL-WUKNDPDISA-N
MW279.34 g/mol
LogP3.01
Rot. Bonds2

About (3E)-3-[amino-(3-methylphenyl)methylidene]-4-phenyloxolan-2-one

(3E)-3-[amino-(3-methylphenyl)methylidene]-4-phenyloxolan-2-one (PubChem CID 102266194) has the molecular formula C18H17NO2 and a molecular weight of 279.34 g/mol. Its IUPAC name is (3E)-3-[amino-(3-methylphenyl)methylidene]-4-phenyloxolan-2-one.

Molecular Properties

Compound Name(3E)-3-[amino-(3-methylphenyl)methylidene]-4-phenyloxolan-2-one
PubChem CID102266194
Molecular FormulaC18H17NO2
Molecular Weight279.34 g/mol
Exact Mass279.13
IUPAC Name(3E)-3-[amino-(3-methylphenyl)methylidene]-4-phenyloxolan-2-one
SMILESCc1cccc(/C(N)=C2\C(=O)OCC2c2ccccc2)c1
InChIInChI=1S/C18H17NO2/c1-12-6-5-9-14(10-12)17(19)16-15(11-21-18(16)20)13-7-3-2-4-8-13/h2-10,15H,11,19H2,1H3/b17-16+
InChIKeyDOFAQRCEVJWKRL-WUKNDPDISA-N
XLogP3.01
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(3Z,4S)-3-(hydroxymethylidene)-4-phenyloxolan-2-one
CID 6339971
3-(3-methylbenzoyl)oxolane-2,4-dione
CID 90932997
3-methylbenzoic acid
CID 7418
3-(3-methylphenyl)oxolane-2,5-dione
CID 71683747
8-(3-methylbenzoyl)-3-phenyl-1,8-diazaspiro[4.5]decan-2-one
CID 72865421
1-[(3-methylbenzoyl)amino]-2-phenylcyclopropane-1-carboxylic acid
CID 84559404
3-methylbenzamide;2-methylpropane
CID 160767336
3-methylbenzoic acid;3-methylideneoxiran-2-one
CID 174975521
bis(3-methylphenyl)methanone
CID 17848
(4S)-2-methyl-9-(3-methylbenzoyl)-4-phenyl-2,9-diazaspiro[5.5]undecan-3-one
CID 97194947
(4-amino-4,5-dihydro-1,3-thiazol-2-yl)-(3-methylphenyl)methanone
CID 154476324
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(3-methylphenyl)methanone
CID 120745523

Frequently Asked Questions

What is the IUPAC name of (3E)-3-[amino-(3-methylphenyl)methylidene]-4-phenyloxolan-2-one?
The IUPAC name of (3E)-3-[amino-(3-methylphenyl)methylidene]-4-phenyloxolan-2-one (CID 102266194) is (3E)-3-[amino-(3-methylphenyl)methylidene]-4-phenyloxolan-2-one.
What is the SMILES notation for (3E)-3-[amino-(3-methylphenyl)methylidene]-4-phenyloxolan-2-one?
The canonical SMILES for (3E)-3-[amino-(3-methylphenyl)methylidene]-4-phenyloxolan-2-one is Cc1cccc(/C(N)=C2\C(=O)OCC2c2ccccc2)c1.
What is the InChIKey of (3E)-3-[amino-(3-methylphenyl)methylidene]-4-phenyloxolan-2-one?
The InChIKey is DOFAQRCEVJWKRL-WUKNDPDISA-N. The full InChI is InChI=1S/C18H17NO2/c1-12-6-5-9-14(10-12)17(19)16-15(11-21-18(16)20)13-7-3-2-4-8-13/h2-10,15H,11,19H2,1H3/b17-16+.
What are the key properties of (3E)-3-[amino-(3-methylphenyl)methylidene]-4-phenyloxolan-2-one?
(3E)-3-[amino-(3-methylphenyl)methylidene]-4-phenyloxolan-2-one has a molecular weight of 279.34 g/mol, XLogP of 3.01, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[amino-(3-methylphenyl)methylidene]-4-phenyloxolan-2-one is sourced from PubChem (CID 102266194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).