3-[(E)-3-[4-(N-phenylanilino)phenyl]prop-2-enoyl]chromen-2-one

C30H21NO3 — CID 87326307

IUPAC3-[(E)-3-[4-(N-phenylanilino)phenyl]prop-2-enoyl]chromen-2-one
SMILESO=C(/C=C/c1ccc(N(c2ccccc2)c2ccccc2)cc1)c1cc2ccccc2oc1=O
InChIInChI=1S/C30H21NO3/c32-28(27-21-23-9-7-8-14-29(23)34-30(27)33)20-17-22-15-18-26(19-16-22)31(24-10-3-1-4-11-24)25-12-5-2-6-13-25/h1-21H/b20-17+
InChIKeyCDBORZFZRIFDGV-LVZFUZTISA-N
MW443.50 g/mol
LogP7.16
Rot. Bonds6

About 3-[(E)-3-[4-(N-phenylanilino)phenyl]prop-2-enoyl]chromen-2-one

3-[(E)-3-[4-(N-phenylanilino)phenyl]prop-2-enoyl]chromen-2-one (PubChem CID 87326307) has the molecular formula C30H21NO3 and a molecular weight of 443.50 g/mol. Its IUPAC name is 3-[(E)-3-[4-(N-phenylanilino)phenyl]prop-2-enoyl]chromen-2-one.

Molecular Properties

Compound Name3-[(E)-3-[4-(N-phenylanilino)phenyl]prop-2-enoyl]chromen-2-one
PubChem CID87326307
Molecular FormulaC30H21NO3
Molecular Weight443.50 g/mol
Exact Mass443.15
IUPAC Name3-[(E)-3-[4-(N-phenylanilino)phenyl]prop-2-enoyl]chromen-2-one
SMILESO=C(/C=C/c1ccc(N(c2ccccc2)c2ccccc2)cc1)c1cc2ccccc2oc1=O
InChIInChI=1S/C30H21NO3/c32-28(27-21-23-9-7-8-14-29(23)34-30(27)33)20-17-22-15-18-26(19-16-22)31(24-10-3-1-4-11-24)25-12-5-2-6-13-25/h1-21H/b20-17+
InChIKeyCDBORZFZRIFDGV-LVZFUZTISA-N
XLogP7.16
TPSA50.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.50
LogP ≤ 57.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-acetylchromen-2-one;(4-formylphenyl)boronic acid;[4-[(E)-3-oxo-3-(2-oxochromen-3-yl)prop-1-enyl]phenyl]boronic acid
CID 160520806
4-[3-[7-(diethylamino)-2-oxochromen-3-yl]-3-oxoprop-1-enyl]benzoic acid
CID 78626318
3-[3-(1-benzofuran-2-yl)prop-2-enoyl]-7-(diethylamino)chromen-2-one
CID 88769453
2-oxochromene-3-carboxylic acid
CID 161011590
3-[(E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoyl]chromen-2-one
CID 7066931
3-[(E)-3-[2-(dimethylamino)phenyl]prop-2-enoyl]chromen-2-one
CID 22365756
3-[(E)-3-(3-nitrophenyl)prop-2-enoyl]chromen-2-one
CID 6010921
1-(1,3-benzoxazol-2-yl)-3-[4-(N-phenylanilino)phenyl]prop-2-en-1-one
CID 74005289
(E)-1-naphthalen-2-yl-3-[4-(N-phenylanilino)phenyl]prop-2-en-1-one
CID 6151728
3-[(E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoyl]chromen-2-one
CID 8829049
3-[(E)-3-(4-oxochromen-3-yl)prop-2-enoyl]chromen-2-one
CID 177419808
2-[(E)-3-[4-(N-phenylanilino)phenyl]prop-2-enoyl]benzaldehyde
CID 173476667

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-3-[4-(N-phenylanilino)phenyl]prop-2-enoyl]chromen-2-one?
The IUPAC name of 3-[(E)-3-[4-(N-phenylanilino)phenyl]prop-2-enoyl]chromen-2-one (CID 87326307) is 3-[(E)-3-[4-(N-phenylanilino)phenyl]prop-2-enoyl]chromen-2-one.
What is the SMILES notation for 3-[(E)-3-[4-(N-phenylanilino)phenyl]prop-2-enoyl]chromen-2-one?
The canonical SMILES for 3-[(E)-3-[4-(N-phenylanilino)phenyl]prop-2-enoyl]chromen-2-one is O=C(/C=C/c1ccc(N(c2ccccc2)c2ccccc2)cc1)c1cc2ccccc2oc1=O.
What is the InChIKey of 3-[(E)-3-[4-(N-phenylanilino)phenyl]prop-2-enoyl]chromen-2-one?
The InChIKey is CDBORZFZRIFDGV-LVZFUZTISA-N. The full InChI is InChI=1S/C30H21NO3/c32-28(27-21-23-9-7-8-14-29(23)34-30(27)33)20-17-22-15-18-26(19-16-22)31(24-10-3-1-4-11-24)25-12-5-2-6-13-25/h1-21H/b20-17+.
What are the key properties of 3-[(E)-3-[4-(N-phenylanilino)phenyl]prop-2-enoyl]chromen-2-one?
3-[(E)-3-[4-(N-phenylanilino)phenyl]prop-2-enoyl]chromen-2-one has a molecular weight of 443.50 g/mol, XLogP of 7.16, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-3-[4-(N-phenylanilino)phenyl]prop-2-enoyl]chromen-2-one is sourced from PubChem (CID 87326307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).