3-[(E)-3-[2-(dimethylamino)phenyl]prop-2-enoyl]chromen-2-one

C20H17NO3 — CID 22365756

IUPAC3-[(E)-3-[2-(dimethylamino)phenyl]prop-2-enoyl]chromen-2-one
SMILESCN(C)c1ccccc1/C=C/C(=O)c1cc2ccccc2oc1=O
InChIInChI=1S/C20H17NO3/c1-21(2)17-9-5-3-7-14(17)11-12-18(22)16-13-15-8-4-6-10-19(15)24-20(16)23/h3-13H,1-2H3/b12-11+
InChIKeyCXDDPVWCGFLDEZ-VAWYXSNFSA-N
MW319.36 g/mol
LogP3.76
Rot. Bonds4

About 3-[(E)-3-[2-(dimethylamino)phenyl]prop-2-enoyl]chromen-2-one

3-[(E)-3-[2-(dimethylamino)phenyl]prop-2-enoyl]chromen-2-one (PubChem CID 22365756) has the molecular formula C20H17NO3 and a molecular weight of 319.36 g/mol. Its IUPAC name is 3-[(E)-3-[2-(dimethylamino)phenyl]prop-2-enoyl]chromen-2-one.

Molecular Properties

Compound Name3-[(E)-3-[2-(dimethylamino)phenyl]prop-2-enoyl]chromen-2-one
PubChem CID22365756
Molecular FormulaC20H17NO3
Molecular Weight319.36 g/mol
Exact Mass319.12
IUPAC Name3-[(E)-3-[2-(dimethylamino)phenyl]prop-2-enoyl]chromen-2-one
SMILESCN(C)c1ccccc1/C=C/C(=O)c1cc2ccccc2oc1=O
InChIInChI=1S/C20H17NO3/c1-21(2)17-9-5-3-7-14(17)11-12-18(22)16-13-15-8-4-6-10-19(15)24-20(16)23/h3-13H,1-2H3/b12-11+
InChIKeyCXDDPVWCGFLDEZ-VAWYXSNFSA-N
XLogP3.76
TPSA50.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 53.76
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-[(E)-3-(4-oxochromen-3-yl)prop-2-enoyl]chromen-2-one
CID 177419808
3-[(E)-3-(1,3-dimethylpyrazol-4-yl)prop-2-enoyl]chromen-2-one
CID 53491221
3-[(E)-3-[4-(N-phenylanilino)phenyl]prop-2-enoyl]chromen-2-one
CID 87326307
3-[(E)-3-(1-ethyl-5-methylpyrazol-4-yl)prop-2-enoyl]chromen-2-one
CID 53491228
2-oxochromene-3-carboxylic acid
CID 161011590
3-[3-(1-benzofuran-2-yl)prop-2-enoyl]-7-(diethylamino)chromen-2-one
CID 88769453
3-[(E)-3-(1-butylindol-3-yl)prop-2-enoyl]chromen-2-one
CID 172653630
6-bromo-3-[3-(2-methoxyphenyl)prop-2-enoyl]chromen-2-one
CID 4001987
3-[(E)-3-(3-nitrophenyl)prop-2-enoyl]chromen-2-one
CID 6010921
7-(diethylamino)-3-[(E)-3-(2-methoxyphenyl)prop-2-enoyl]chromen-2-one
CID 102079905
3-[(E)-3-[3-(1,5-dimethylpyrazol-4-yl)-1-phenylpyrazol-4-yl]prop-2-enoyl]chromen-2-one
CID 53491316
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

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-3-[2-(dimethylamino)phenyl]prop-2-enoyl]chromen-2-one?
The IUPAC name of 3-[(E)-3-[2-(dimethylamino)phenyl]prop-2-enoyl]chromen-2-one (CID 22365756) is 3-[(E)-3-[2-(dimethylamino)phenyl]prop-2-enoyl]chromen-2-one.
What is the SMILES notation for 3-[(E)-3-[2-(dimethylamino)phenyl]prop-2-enoyl]chromen-2-one?
The canonical SMILES for 3-[(E)-3-[2-(dimethylamino)phenyl]prop-2-enoyl]chromen-2-one is CN(C)c1ccccc1/C=C/C(=O)c1cc2ccccc2oc1=O.
What is the InChIKey of 3-[(E)-3-[2-(dimethylamino)phenyl]prop-2-enoyl]chromen-2-one?
The InChIKey is CXDDPVWCGFLDEZ-VAWYXSNFSA-N. The full InChI is InChI=1S/C20H17NO3/c1-21(2)17-9-5-3-7-14(17)11-12-18(22)16-13-15-8-4-6-10-19(15)24-20(16)23/h3-13H,1-2H3/b12-11+.
What are the key properties of 3-[(E)-3-[2-(dimethylamino)phenyl]prop-2-enoyl]chromen-2-one?
3-[(E)-3-[2-(dimethylamino)phenyl]prop-2-enoyl]chromen-2-one has a molecular weight of 319.36 g/mol, XLogP of 3.76, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-3-[2-(dimethylamino)phenyl]prop-2-enoyl]chromen-2-one is sourced from PubChem (CID 22365756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).