3-[3-(4-methoxyphenyl)-3-oxoprop-1-enyl]-6-methylchromen-4-one

C20H16O4 — CID 2900899

IUPAC3-[3-(4-methoxyphenyl)-3-oxoprop-1-enyl]-6-methylchromen-4-one
SMILESCOc1ccc(C(=O)C=Cc2coc3ccc(C)cc3c2=O)cc1
InChIInChI=1S/C20H16O4/c1-13-3-10-19-17(11-13)20(22)15(12-24-19)6-9-18(21)14-4-7-16(23-2)8-5-14/h3-12H,1-2H3
InChIKeyNLVORUBNQNGROV-UHFFFAOYSA-N
MW320.34 g/mol
LogP4.01
Rot. Bonds4

About 3-[3-(4-methoxyphenyl)-3-oxoprop-1-enyl]-6-methylchromen-4-one

3-[3-(4-methoxyphenyl)-3-oxoprop-1-enyl]-6-methylchromen-4-one (PubChem CID 2900899) has the molecular formula C20H16O4 and a molecular weight of 320.34 g/mol. Its IUPAC name is 3-[3-(4-methoxyphenyl)-3-oxoprop-1-enyl]-6-methylchromen-4-one.

Molecular Properties

Compound Name3-[3-(4-methoxyphenyl)-3-oxoprop-1-enyl]-6-methylchromen-4-one
PubChem CID2900899
Molecular FormulaC20H16O4
Molecular Weight320.34 g/mol
Exact Mass320.10
IUPAC Name3-[3-(4-methoxyphenyl)-3-oxoprop-1-enyl]-6-methylchromen-4-one
SMILESCOc1ccc(C(=O)C=Cc2coc3ccc(C)cc3c2=O)cc1
InChIInChI=1S/C20H16O4/c1-13-3-10-19-17(11-13)20(22)15(12-24-19)6-9-18(21)14-4-7-16(23-2)8-5-14/h3-12H,1-2H3
InChIKeyNLVORUBNQNGROV-UHFFFAOYSA-N
XLogP4.01
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.34
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(5-methyl-1-benzofuran-3-yl)-1-phenylprop-2-en-1-one
CID 135057388
(E)-N-(4-methoxy-2-nitrophenyl)-3-(6-methyl-4-oxochromen-3-yl)prop-2-enamide
CID 108805071
(E)-N-ethyl-3-(6-methyl-4-oxochromen-3-yl)prop-2-enamide
CID 108792993
S-(4-methylphenyl) (E)-3-(7-methoxy-4-oxochromen-3-yl)prop-2-enethioate
CID 71656227
(E)-3-(7-methoxy-4-oxochromen-3-yl)prop-2-enoate
CID 6953675
3-[[(E)-3-(6-methyl-4-oxochromen-3-yl)prop-2-enoyl]amino]benzoic acid
CID 108792883
3-hydroxy-2-[[(E)-3-(6-methyl-4-oxochromen-3-yl)prop-2-enoyl]amino]butanoic acid
CID 108793027
methyl 3-(2,6-dichlorophenyl)-5-[[(E)-3-(6-methyl-4-oxochromen-3-yl)prop-2-enoyl]amino]-1,2-oxazole-4-carboxylate
CID 108746325
2-methyl-2-[[(E)-3-(6-methyl-4-oxochromen-3-yl)prop-2-enoyl]amino]butanoic acid
CID 108804969
(E)-N-(3-chloro-4-methylphenyl)-3-(6-methyl-4-oxochromen-3-yl)prop-2-enamide
CID 108792892
(E)-3-(6-methyl-4-oxochromen-3-yl)-N-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 108804960
(E)-3-(6-methoxynaphthalen-2-yl)-1-(4-methylphenyl)prop-2-en-1-one
CID 7946120

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-methoxyphenyl)-3-oxoprop-1-enyl]-6-methylchromen-4-one?
The IUPAC name of 3-[3-(4-methoxyphenyl)-3-oxoprop-1-enyl]-6-methylchromen-4-one (CID 2900899) is 3-[3-(4-methoxyphenyl)-3-oxoprop-1-enyl]-6-methylchromen-4-one.
What is the SMILES notation for 3-[3-(4-methoxyphenyl)-3-oxoprop-1-enyl]-6-methylchromen-4-one?
The canonical SMILES for 3-[3-(4-methoxyphenyl)-3-oxoprop-1-enyl]-6-methylchromen-4-one is COc1ccc(C(=O)C=Cc2coc3ccc(C)cc3c2=O)cc1.
What is the InChIKey of 3-[3-(4-methoxyphenyl)-3-oxoprop-1-enyl]-6-methylchromen-4-one?
The InChIKey is NLVORUBNQNGROV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16O4/c1-13-3-10-19-17(11-13)20(22)15(12-24-19)6-9-18(21)14-4-7-16(23-2)8-5-14/h3-12H,1-2H3.
What are the key properties of 3-[3-(4-methoxyphenyl)-3-oxoprop-1-enyl]-6-methylchromen-4-one?
3-[3-(4-methoxyphenyl)-3-oxoprop-1-enyl]-6-methylchromen-4-one has a molecular weight of 320.34 g/mol, XLogP of 4.01, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-methoxyphenyl)-3-oxoprop-1-enyl]-6-methylchromen-4-one is sourced from PubChem (CID 2900899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).