(4S)-3-methylidene-4-[2-(4-methylphenyl)-2-oxoethyl]-4H-chromen-2-one

C19H16O3 — CID 135027642

IUPAC(4S)-3-methylidene-4-[2-(4-methylphenyl)-2-oxoethyl]-4H-chromen-2-one
SMILESC=C1C(=O)Oc2ccccc2[C@@H]1CC(=O)c1ccc(C)cc1
InChIInChI=1S/C19H16O3/c1-12-7-9-14(10-8-12)17(20)11-16-13(2)19(21)22-18-6-4-3-5-15(16)18/h3-10,16H,2,11H2,1H3/t16-/m1/s1
InChIKeyRMSRMVXLSDEXDG-MRXNPFEDSA-N
MW292.33 g/mol
LogP3.83
Rot. Bonds3

About (4S)-3-methylidene-4-[2-(4-methylphenyl)-2-oxoethyl]-4H-chromen-2-one

(4S)-3-methylidene-4-[2-(4-methylphenyl)-2-oxoethyl]-4H-chromen-2-one (PubChem CID 135027642) has the molecular formula C19H16O3 and a molecular weight of 292.33 g/mol. Its IUPAC name is (4S)-3-methylidene-4-[2-(4-methylphenyl)-2-oxoethyl]-4H-chromen-2-one.

Molecular Properties

Compound Name(4S)-3-methylidene-4-[2-(4-methylphenyl)-2-oxoethyl]-4H-chromen-2-one
PubChem CID135027642
Molecular FormulaC19H16O3
Molecular Weight292.33 g/mol
Exact Mass292.11
IUPAC Name(4S)-3-methylidene-4-[2-(4-methylphenyl)-2-oxoethyl]-4H-chromen-2-one
SMILESC=C1C(=O)Oc2ccccc2[C@@H]1CC(=O)c1ccc(C)cc1
InChIInChI=1S/C19H16O3/c1-12-7-9-14(10-8-12)17(20)11-16-13(2)19(21)22-18-6-4-3-5-15(16)18/h3-10,16H,2,11H2,1H3/t16-/m1/s1
InChIKeyRMSRMVXLSDEXDG-MRXNPFEDSA-N
XLogP3.83
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.33
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (4S)-3-methylidene-4-[2-(4-methylphenyl)-2-oxoethyl]-4H-chromen-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[2-(4-methylphenyl)-2-oxoethyl]-3,4-dihydrochromen-2-one
CID 102279128
1-phenyl-2-(9H-xanthen-9-yl)ethanone
CID 12510354
4-hydroxy-3-methylidene-4H-chromen-2-one
CID 21477201
2-(9H-xanthen-9-yl)acetic acid
CID 834662
3,3-dimethyl-9-[2-(4-nitrophenyl)-2-oxoethyl]-4,9-dihydro-2H-xanthen-1-one
CID 139262394
2-[(1R,2R,3S)-2-(4-methylbenzoyl)-3-(nitromethyl)-2,3-dihydro-1H-inden-1-yl]-1-(4-methylphenyl)ethanone
CID 122220498
(4S)-4-phenacyl-3-phenyl-4H-1,3-benzoxazin-2-one
CID 138971729
(1R,1aR,7bS)-1a-acetyl-1-ethyl-1-(4-methylbenzoyl)-7bH-cyclopropa[c]chromen-2-one
CID 98358706
(1S,1aR,7bR)-1a-acetyl-1-ethyl-1-(4-methylbenzoyl)-7bH-cyclopropa[c]chromen-2-one
CID 6546658
(3R)-3-(4-methylphenyl)-3H-1-benzofuran-2-one
CID 99644827
(1S,1aS,7bS)-1-ethyl-1-(4-methylbenzoyl)-2-oxo-7bH-cyclopropa[c]chromene-1a-carboxylate
CID 7586863
2-methyl-4-[2-(4-methylphenyl)-2-oxoethyl]-1,4-benzoxazin-3-one
CID 3227578

Frequently Asked Questions

What is the IUPAC name of (4S)-3-methylidene-4-[2-(4-methylphenyl)-2-oxoethyl]-4H-chromen-2-one?
The IUPAC name of (4S)-3-methylidene-4-[2-(4-methylphenyl)-2-oxoethyl]-4H-chromen-2-one (CID 135027642) is (4S)-3-methylidene-4-[2-(4-methylphenyl)-2-oxoethyl]-4H-chromen-2-one.
What is the SMILES notation for (4S)-3-methylidene-4-[2-(4-methylphenyl)-2-oxoethyl]-4H-chromen-2-one?
The canonical SMILES for (4S)-3-methylidene-4-[2-(4-methylphenyl)-2-oxoethyl]-4H-chromen-2-one is C=C1C(=O)Oc2ccccc2[C@@H]1CC(=O)c1ccc(C)cc1.
What is the InChIKey of (4S)-3-methylidene-4-[2-(4-methylphenyl)-2-oxoethyl]-4H-chromen-2-one?
The InChIKey is RMSRMVXLSDEXDG-MRXNPFEDSA-N. The full InChI is InChI=1S/C19H16O3/c1-12-7-9-14(10-8-12)17(20)11-16-13(2)19(21)22-18-6-4-3-5-15(16)18/h3-10,16H,2,11H2,1H3/t16-/m1/s1.
What are the key properties of (4S)-3-methylidene-4-[2-(4-methylphenyl)-2-oxoethyl]-4H-chromen-2-one?
(4S)-3-methylidene-4-[2-(4-methylphenyl)-2-oxoethyl]-4H-chromen-2-one has a molecular weight of 292.33 g/mol, XLogP of 3.83, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-3-methylidene-4-[2-(4-methylphenyl)-2-oxoethyl]-4H-chromen-2-one is sourced from PubChem (CID 135027642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).