2-cyclohexa-1,5-dien-1-yl-5-hydroxy-7-methoxy-8-(3-oxobut-1-enyl)-2,3-dihydrochromen-4-one

C20H20O5 — CID 162938573

IUPAC2-cyclohexa-1,5-dien-1-yl-5-hydroxy-7-methoxy-8-(3-oxobut-1-enyl)-2,3-dihydrochromen-4-one
SMILESCOc1cc(O)c2c(c1C=CC(C)=O)OC(C1=CCCC=C1)CC2=O
InChIInChI=1S/C20H20O5/c1-12(21)8-9-14-18(24-2)11-16(23)19-15(22)10-17(25-20(14)19)13-6-4-3-5-7-13/h4,6-9,11,17,23H,3,5,10H2,1-2H3
InChIKeyROJIBFWBJFUCSO-UHFFFAOYSA-N
MW340.38 g/mol
LogP3.61
Rot. Bonds4

About 2-cyclohexa-1,5-dien-1-yl-5-hydroxy-7-methoxy-8-(3-oxobut-1-enyl)-2,3-dihydrochromen-4-one

2-cyclohexa-1,5-dien-1-yl-5-hydroxy-7-methoxy-8-(3-oxobut-1-enyl)-2,3-dihydrochromen-4-one (PubChem CID 162938573) has the molecular formula C20H20O5 and a molecular weight of 340.38 g/mol. Its IUPAC name is 2-cyclohexa-1,5-dien-1-yl-5-hydroxy-7-methoxy-8-(3-oxobut-1-enyl)-2,3-dihydrochromen-4-one.

Molecular Properties

Compound Name2-cyclohexa-1,5-dien-1-yl-5-hydroxy-7-methoxy-8-(3-oxobut-1-enyl)-2,3-dihydrochromen-4-one
PubChem CID162938573
Molecular FormulaC20H20O5
Molecular Weight340.38 g/mol
Exact Mass340.13
IUPAC Name2-cyclohexa-1,5-dien-1-yl-5-hydroxy-7-methoxy-8-(3-oxobut-1-enyl)-2,3-dihydrochromen-4-one
SMILESCOc1cc(O)c2c(c1C=CC(C)=O)OC(C1=CCCC=C1)CC2=O
InChIInChI=1S/C20H20O5/c1-12(21)8-9-14-18(24-2)11-16(23)19-15(22)10-17(25-20(14)19)13-6-4-3-5-7-13/h4,6-9,11,17,23H,3,5,10H2,1-2H3
InChIKeyROJIBFWBJFUCSO-UHFFFAOYSA-N
XLogP3.61
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.38
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-cyclohexa-1,5-dien-1-yl-5-hydroxy-7-methoxy-8-(3-oxobut-1-enyl)-2,3-dihydrochromen-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one
CID 14259000
(2S)-8-[(Z,3R)-3-hydroxybut-1-enyl]-5,7-dimethoxy-2-phenyl-2,3-dihydrochromen-4-one
CID 132987788
2-(3,4-dihydroxyphenyl)-5-hydroxy-7-methoxy-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one
CID 42608077
(2S)-5-hydroxy-7-methoxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one
CID 42608075
2-(4-bromophenyl)-7-hydroxy-5-methoxy-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one
CID 166172034
(2S)-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-8-methyl-2,3-dihydrochromen-4-one
CID 141392806
5,7-dihydroxy-2-(4-hydroxy-2-methoxyphenyl)-8-[2-(1-hydroxypropan-2-yl)-5-methylhex-4-enyl]-2,3-dihydrochromen-4-one
CID 74819413
5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-7-methoxy-6,8-bis(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one
CID 71504671
8-(cyclopropylmethyl)-5-hydroxy-7-methoxy-2-(4-methoxyphenyl)-2,3-dihydrochromen-4-one
CID 175366050
(2S)-2-[3,4-dimethoxy-5-(3-methylbut-2-enyl)phenyl]-5,7-dihydroxy-2,3-dihydrochromen-4-one
CID 162789454
(2S)-8-[(2E)-3,7-dimethylocta-2,6-dienyl]-5,7-dihydroxy-2-(4-methoxyphenyl)-2,3-dihydrochromen-4-one
CID 101480805
(2R)-7-hydroxy-2-(4-hydroxy-2-methoxyphenyl)-5-methoxy-8-[(2R)-5-methyl-2-prop-1-en-2-ylhex-4-enyl]-2,3-dihydrochromen-4-one
CID 162995713

Frequently Asked Questions

What is the IUPAC name of 2-cyclohexa-1,5-dien-1-yl-5-hydroxy-7-methoxy-8-(3-oxobut-1-enyl)-2,3-dihydrochromen-4-one?
The IUPAC name of 2-cyclohexa-1,5-dien-1-yl-5-hydroxy-7-methoxy-8-(3-oxobut-1-enyl)-2,3-dihydrochromen-4-one (CID 162938573) is 2-cyclohexa-1,5-dien-1-yl-5-hydroxy-7-methoxy-8-(3-oxobut-1-enyl)-2,3-dihydrochromen-4-one.
What is the SMILES notation for 2-cyclohexa-1,5-dien-1-yl-5-hydroxy-7-methoxy-8-(3-oxobut-1-enyl)-2,3-dihydrochromen-4-one?
The canonical SMILES for 2-cyclohexa-1,5-dien-1-yl-5-hydroxy-7-methoxy-8-(3-oxobut-1-enyl)-2,3-dihydrochromen-4-one is COc1cc(O)c2c(c1C=CC(C)=O)OC(C1=CCCC=C1)CC2=O.
What is the InChIKey of 2-cyclohexa-1,5-dien-1-yl-5-hydroxy-7-methoxy-8-(3-oxobut-1-enyl)-2,3-dihydrochromen-4-one?
The InChIKey is ROJIBFWBJFUCSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20O5/c1-12(21)8-9-14-18(24-2)11-16(23)19-15(22)10-17(25-20(14)19)13-6-4-3-5-7-13/h4,6-9,11,17,23H,3,5,10H2,1-2H3.
What are the key properties of 2-cyclohexa-1,5-dien-1-yl-5-hydroxy-7-methoxy-8-(3-oxobut-1-enyl)-2,3-dihydrochromen-4-one?
2-cyclohexa-1,5-dien-1-yl-5-hydroxy-7-methoxy-8-(3-oxobut-1-enyl)-2,3-dihydrochromen-4-one has a molecular weight of 340.38 g/mol, XLogP of 3.61, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexa-1,5-dien-1-yl-5-hydroxy-7-methoxy-8-(3-oxobut-1-enyl)-2,3-dihydrochromen-4-one is sourced from PubChem (CID 162938573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).