1-[7-hydroxy-5-methoxy-2-methyl-2-(4-methylpent-3-enyl)chromen-8-yl]-3-phenylprop-2-en-1-one

C26H28O4 — CID 5256732

IUPAC1-[7-hydroxy-5-methoxy-2-methyl-2-(4-methylpent-3-enyl)chromen-8-yl]-3-phenylprop-2-en-1-one
SMILESCOc1cc(O)c(C(=O)C=Cc2ccccc2)c2c1C=CC(C)(CCC=C(C)C)O2
InChIInChI=1S/C26H28O4/c1-18(2)9-8-15-26(3)16-14-20-23(29-4)17-22(28)24(25(20)30-26)21(27)13-12-19-10-6-5-7-11-19/h5-7,9-14,16-17,28H,8,15H2,1-4H3
InChIKeyCTWSWRSNFKNYMF-UHFFFAOYSA-N
MW404.51 g/mol
LogP6.21
Rot. Bonds7

About 1-[7-hydroxy-5-methoxy-2-methyl-2-(4-methylpent-3-enyl)chromen-8-yl]-3-phenylprop-2-en-1-one

1-[7-hydroxy-5-methoxy-2-methyl-2-(4-methylpent-3-enyl)chromen-8-yl]-3-phenylprop-2-en-1-one (PubChem CID 5256732) has the molecular formula C26H28O4 and a molecular weight of 404.51 g/mol. Its IUPAC name is 1-[7-hydroxy-5-methoxy-2-methyl-2-(4-methylpent-3-enyl)chromen-8-yl]-3-phenylprop-2-en-1-one.

Molecular Properties

Compound Name1-[7-hydroxy-5-methoxy-2-methyl-2-(4-methylpent-3-enyl)chromen-8-yl]-3-phenylprop-2-en-1-one
PubChem CID5256732
Molecular FormulaC26H28O4
Molecular Weight404.51 g/mol
Exact Mass404.20
IUPAC Name1-[7-hydroxy-5-methoxy-2-methyl-2-(4-methylpent-3-enyl)chromen-8-yl]-3-phenylprop-2-en-1-one
SMILESCOc1cc(O)c(C(=O)C=Cc2ccccc2)c2c1C=CC(C)(CCC=C(C)C)O2
InChIInChI=1S/C26H28O4/c1-18(2)9-8-15-26(3)16-14-20-23(29-4)17-22(28)24(25(20)30-26)21(27)13-12-19-10-6-5-7-11-19/h5-7,9-14,16-17,28H,8,15H2,1-4H3
InChIKeyCTWSWRSNFKNYMF-UHFFFAOYSA-N
XLogP6.21
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.51
LogP ≤ 56.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[(2S)-5-hydroxy-2-methyl-2-(4-methylpent-3-enyl)chromen-6-yl]-3-phenylprop-2-en-1-one
CID 163042098
1-(7-hydroxy-5-methoxy-2,2-dimethylchromen-6-yl)-3-phenylprop-2-en-1-one
CID 73195975
(2S)-5-hydroxy-2-methyl-2-(4-methylpent-3-enyl)-7-[(E)-2-phenylethenyl]chromene-6-carboxylic acid
CID 75593459
1-[5,7-dimethoxy-2-methyl-2-(4-methylpent-3-enyl)chromen-6-yl]ethanone
CID 126659202
(E)-3-(1-benzofuran-5-yl)-1-[7-hydroxy-2-methyl-2-(4-methylpent-3-enyl)chromen-8-yl]prop-2-en-1-one
CID 171343287
(E)-1-[(2S)-5-hydroxy-7-methoxy-2-methyl-1,3-benzodioxol-4-yl]-3-phenylprop-2-en-1-one
CID 163193742
(E)-1-[(1S,4R,5S,13S)-9-hydroxy-1,5-dimethyl-5-(4-methylpent-3-enyl)-6,15-dioxatetracyclo[9.3.1.04,13.07,12]pentadeca-7(12),8,10-trien-10-yl]-3-phenylprop-2-en-1-one
CID 25068112
5-hydroxy-2-methyl-2-(4-methylpent-3-enyl)-7-propylchromene-8-carboxylic acid;methane
CID 160826547
(E)-1-[3,6-dihydroxy-2-methoxy-4-(3-methylbut-2-enoxy)phenyl]-3-phenylprop-2-en-1-one
CID 24970523
5-hydroxy-2-methyl-2-(4-methylpent-3-enyl)-7-pentylchromene-8-carboxylic acid
CID 130433429
4-hydroxy-3-[(E)-3-[5-hydroxy-2-methyl-2-(4-methylpent-3-enyl)chromen-6-yl]-3-oxoprop-1-enyl]benzaldehyde
CID 71545493
(E)-1-(2,4-dihydroxy-3,6-dimethoxyphenyl)-3-phenylprop-2-en-1-one
CID 7152435

Frequently Asked Questions

What is the IUPAC name of 1-[7-hydroxy-5-methoxy-2-methyl-2-(4-methylpent-3-enyl)chromen-8-yl]-3-phenylprop-2-en-1-one?
The IUPAC name of 1-[7-hydroxy-5-methoxy-2-methyl-2-(4-methylpent-3-enyl)chromen-8-yl]-3-phenylprop-2-en-1-one (CID 5256732) is 1-[7-hydroxy-5-methoxy-2-methyl-2-(4-methylpent-3-enyl)chromen-8-yl]-3-phenylprop-2-en-1-one.
What is the SMILES notation for 1-[7-hydroxy-5-methoxy-2-methyl-2-(4-methylpent-3-enyl)chromen-8-yl]-3-phenylprop-2-en-1-one?
The canonical SMILES for 1-[7-hydroxy-5-methoxy-2-methyl-2-(4-methylpent-3-enyl)chromen-8-yl]-3-phenylprop-2-en-1-one is COc1cc(O)c(C(=O)C=Cc2ccccc2)c2c1C=CC(C)(CCC=C(C)C)O2.
What is the InChIKey of 1-[7-hydroxy-5-methoxy-2-methyl-2-(4-methylpent-3-enyl)chromen-8-yl]-3-phenylprop-2-en-1-one?
The InChIKey is CTWSWRSNFKNYMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28O4/c1-18(2)9-8-15-26(3)16-14-20-23(29-4)17-22(28)24(25(20)30-26)21(27)13-12-19-10-6-5-7-11-19/h5-7,9-14,16-17,28H,8,15H2,1-4H3.
What are the key properties of 1-[7-hydroxy-5-methoxy-2-methyl-2-(4-methylpent-3-enyl)chromen-8-yl]-3-phenylprop-2-en-1-one?
1-[7-hydroxy-5-methoxy-2-methyl-2-(4-methylpent-3-enyl)chromen-8-yl]-3-phenylprop-2-en-1-one has a molecular weight of 404.51 g/mol, XLogP of 6.21, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-hydroxy-5-methoxy-2-methyl-2-(4-methylpent-3-enyl)chromen-8-yl]-3-phenylprop-2-en-1-one is sourced from PubChem (CID 5256732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).