3-[5-[(E)-3-(4-chlorophenyl)prop-2-enoyl]-6-methyl-2-pyridinyl]chromen-2-one

C24H16ClNO3 — CID 171933643

IUPAC3-[5-[(E)-3-(4-chlorophenyl)prop-2-enoyl]-6-methyl-2-pyridinyl]chromen-2-one
SMILESCc1nc(-c2cc3ccccc3oc2=O)ccc1C(=O)/C=C/c1ccc(Cl)cc1
InChIInChI=1S/C24H16ClNO3/c1-15-19(22(27)13-8-16-6-9-18(25)10-7-16)11-12-21(26-15)20-14-17-4-2-3-5-23(17)29-24(20)28/h2-14H,1H3/b13-8+
InChIKeyITILELBTCQVTDC-MDWZMJQESA-N
MW401.85 g/mol
LogP5.71
Rot. Bonds4

About 3-[5-[(E)-3-(4-chlorophenyl)prop-2-enoyl]-6-methyl-2-pyridinyl]chromen-2-one

3-[5-[(E)-3-(4-chlorophenyl)prop-2-enoyl]-6-methyl-2-pyridinyl]chromen-2-one (PubChem CID 171933643) has the molecular formula C24H16ClNO3 and a molecular weight of 401.85 g/mol. Its IUPAC name is 3-[5-[(E)-3-(4-chlorophenyl)prop-2-enoyl]-6-methyl-2-pyridinyl]chromen-2-one.

Molecular Properties

Compound Name3-[5-[(E)-3-(4-chlorophenyl)prop-2-enoyl]-6-methyl-2-pyridinyl]chromen-2-one
PubChem CID171933643
Molecular FormulaC24H16ClNO3
Molecular Weight401.85 g/mol
Exact Mass401.08
IUPAC Name3-[5-[(E)-3-(4-chlorophenyl)prop-2-enoyl]-6-methyl-2-pyridinyl]chromen-2-one
SMILESCc1nc(-c2cc3ccccc3oc2=O)ccc1C(=O)/C=C/c1ccc(Cl)cc1
InChIInChI=1S/C24H16ClNO3/c1-15-19(22(27)13-8-16-6-9-18(25)10-7-16)11-12-21(26-15)20-14-17-4-2-3-5-23(17)29-24(20)28/h2-14H,1H3/b13-8+
InChIKeyITILELBTCQVTDC-MDWZMJQESA-N
XLogP5.71
TPSA60.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.85
LogP ≤ 55.71
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-[5-[(E)-3-(4-fluorophenyl)prop-2-enoyl]-6-methyl-2-pyridinyl]chromen-2-one
CID 171933644
3-(5-acetyl-6-methyl-2-pyridinyl)chromen-2-one
CID 23248661
ethyl 2-methyl-6-(2-oxochromen-3-yl)pyridine-3-carboxylate
CID 23248660
(E)-3-(4-chlorophenyl)-1-(2,5-dimethylfuran-3-yl)prop-2-en-1-one
CID 9033858
6-chloro-3-[(E)-3-(4-methylphenyl)prop-2-enoyl]chromen-2-one
CID 6266245
3-[(E)-3-[4-(N-phenylanilino)phenyl]prop-2-enoyl]chromen-2-one
CID 87326307
3-(4-chlorophenyl)-1-(2-methylphenyl)prop-2-en-1-one
CID 582919
3-[(E)-3-(4-chloroanilino)prop-2-enoyl]chromen-2-one
CID 175672888
N-[3-chloro-4-(2-oxochromen-3-yl)phenyl]-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 4689219
3-[4-acetyl-1-(4-chlorophenyl)-5-methylpyrrol-2-yl]chromen-2-one
CID 102442482
3-[(E)-3-(1,3-dimethylpyrazol-4-yl)prop-2-enoyl]chromen-2-one
CID 53491221
(E)-1-(5-chloro-2-methylphenyl)-3-phenylprop-2-en-1-one
CID 146005953

Frequently Asked Questions

What is the IUPAC name of 3-[5-[(E)-3-(4-chlorophenyl)prop-2-enoyl]-6-methyl-2-pyridinyl]chromen-2-one?
The IUPAC name of 3-[5-[(E)-3-(4-chlorophenyl)prop-2-enoyl]-6-methyl-2-pyridinyl]chromen-2-one (CID 171933643) is 3-[5-[(E)-3-(4-chlorophenyl)prop-2-enoyl]-6-methyl-2-pyridinyl]chromen-2-one.
What is the SMILES notation for 3-[5-[(E)-3-(4-chlorophenyl)prop-2-enoyl]-6-methyl-2-pyridinyl]chromen-2-one?
The canonical SMILES for 3-[5-[(E)-3-(4-chlorophenyl)prop-2-enoyl]-6-methyl-2-pyridinyl]chromen-2-one is Cc1nc(-c2cc3ccccc3oc2=O)ccc1C(=O)/C=C/c1ccc(Cl)cc1.
What is the InChIKey of 3-[5-[(E)-3-(4-chlorophenyl)prop-2-enoyl]-6-methyl-2-pyridinyl]chromen-2-one?
The InChIKey is ITILELBTCQVTDC-MDWZMJQESA-N. The full InChI is InChI=1S/C24H16ClNO3/c1-15-19(22(27)13-8-16-6-9-18(25)10-7-16)11-12-21(26-15)20-14-17-4-2-3-5-23(17)29-24(20)28/h2-14H,1H3/b13-8+.
What are the key properties of 3-[5-[(E)-3-(4-chlorophenyl)prop-2-enoyl]-6-methyl-2-pyridinyl]chromen-2-one?
3-[5-[(E)-3-(4-chlorophenyl)prop-2-enoyl]-6-methyl-2-pyridinyl]chromen-2-one has a molecular weight of 401.85 g/mol, XLogP of 5.71, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(E)-3-(4-chlorophenyl)prop-2-enoyl]-6-methyl-2-pyridinyl]chromen-2-one is sourced from PubChem (CID 171933643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).