(8-methyl-2-oxo-4-phenylchromen-7-yl) 3-(4-fluorophenyl)prop-2-enoate

C25H17FO4 — CID 4071237

IUPAC(8-methyl-2-oxo-4-phenylchromen-7-yl) 3-(4-fluorophenyl)prop-2-enoate
SMILESCc1c(OC(=O)C=Cc2ccc(F)cc2)ccc2c(-c3ccccc3)cc(=O)oc12
InChIInChI=1S/C25H17FO4/c1-16-22(29-23(27)14-9-17-7-10-19(26)11-8-17)13-12-20-21(15-24(28)30-25(16)20)18-5-3-2-4-6-18/h2-15H,1H3
InChIKeyKYYGCYOPGMELGZ-UHFFFAOYSA-N
MW400.41 g/mol
LogP5.53
Rot. Bonds4

About (8-methyl-2-oxo-4-phenylchromen-7-yl) 3-(4-fluorophenyl)prop-2-enoate

(8-methyl-2-oxo-4-phenylchromen-7-yl) 3-(4-fluorophenyl)prop-2-enoate (PubChem CID 4071237) has the molecular formula C25H17FO4 and a molecular weight of 400.41 g/mol. Its IUPAC name is (8-methyl-2-oxo-4-phenylchromen-7-yl) 3-(4-fluorophenyl)prop-2-enoate.

Molecular Properties

Compound Name(8-methyl-2-oxo-4-phenylchromen-7-yl) 3-(4-fluorophenyl)prop-2-enoate
PubChem CID4071237
Molecular FormulaC25H17FO4
Molecular Weight400.41 g/mol
Exact Mass400.11
IUPAC Name(8-methyl-2-oxo-4-phenylchromen-7-yl) 3-(4-fluorophenyl)prop-2-enoate
SMILESCc1c(OC(=O)C=Cc2ccc(F)cc2)ccc2c(-c3ccccc3)cc(=O)oc12
InChIInChI=1S/C25H17FO4/c1-16-22(29-23(27)14-9-17-7-10-19(26)11-8-17)13-12-20-21(15-24(28)30-25(16)20)18-5-3-2-4-6-18/h2-15H,1H3
InChIKeyKYYGCYOPGMELGZ-UHFFFAOYSA-N
XLogP5.53
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.41
LogP ≤ 55.53
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(4,8-dimethyl-2-oxochromen-7-yl) (E)-3-(4-fluorophenyl)prop-2-enoate
CID 7917069
(8-methyl-2-oxo-4-phenylchromen-7-yl) 3-(3-nitrophenyl)prop-2-enoate
CID 4285368
2-methyl-2-(8-methyl-2-oxo-4-phenylchromen-7-yl)oxypropanoic acid
CID 20991063
(2,3-dimethylphenyl) (E)-3-(4-fluorophenyl)prop-2-enoate
CID 6232920
(2R)-2-(8-methyl-2-oxo-4-phenylchromen-7-yl)oxy-2-phenylacetic acid
CID 978425
(8-methyl-2-oxo-4-phenylchromen-7-yl) 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 5196804
4-(4-fluorophenyl)-7-hydroxy-8-methylchromen-2-one
CID 59814860
(8-methyl-2-oxo-4-phenylchromen-7-yl) 1-oxo-3,4-dihydroisochromene-3-carboxylate
CID 42923081
5-methyl-2-[2-(8-methyl-2-oxo-4-phenylchromen-7-yl)oxyacetyl]-1H-pyrazol-3-one
CID 46933632
(8-methyl-2-oxo-4-phenylchromen-7-yl) benzenesulfonate
CID 2291880
7-[2-(4-bromophenyl)-2-oxoethoxy]-8-methyl-4-phenylchromen-2-one
CID 4914745
4-(4-methoxyphenyl)-8-methyl-7-(3-phenylprop-2-enoxy)chromen-2-one
CID 2926955

Frequently Asked Questions

What is the IUPAC name of (8-methyl-2-oxo-4-phenylchromen-7-yl) 3-(4-fluorophenyl)prop-2-enoate?
The IUPAC name of (8-methyl-2-oxo-4-phenylchromen-7-yl) 3-(4-fluorophenyl)prop-2-enoate (CID 4071237) is (8-methyl-2-oxo-4-phenylchromen-7-yl) 3-(4-fluorophenyl)prop-2-enoate.
What is the SMILES notation for (8-methyl-2-oxo-4-phenylchromen-7-yl) 3-(4-fluorophenyl)prop-2-enoate?
The canonical SMILES for (8-methyl-2-oxo-4-phenylchromen-7-yl) 3-(4-fluorophenyl)prop-2-enoate is Cc1c(OC(=O)C=Cc2ccc(F)cc2)ccc2c(-c3ccccc3)cc(=O)oc12.
What is the InChIKey of (8-methyl-2-oxo-4-phenylchromen-7-yl) 3-(4-fluorophenyl)prop-2-enoate?
The InChIKey is KYYGCYOPGMELGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17FO4/c1-16-22(29-23(27)14-9-17-7-10-19(26)11-8-17)13-12-20-21(15-24(28)30-25(16)20)18-5-3-2-4-6-18/h2-15H,1H3.
What are the key properties of (8-methyl-2-oxo-4-phenylchromen-7-yl) 3-(4-fluorophenyl)prop-2-enoate?
(8-methyl-2-oxo-4-phenylchromen-7-yl) 3-(4-fluorophenyl)prop-2-enoate has a molecular weight of 400.41 g/mol, XLogP of 5.53, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (8-methyl-2-oxo-4-phenylchromen-7-yl) 3-(4-fluorophenyl)prop-2-enoate is sourced from PubChem (CID 4071237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).