(E)-1-[7-hydroxy-2,2-dimethyl-8-(3-methylbut-2-enyl)chromen-6-yl]-3-phenylprop-2-en-1-one

C25H26O3 — CID 42607519

IUPAC(E)-1-[7-hydroxy-2,2-dimethyl-8-(3-methylbut-2-enyl)chromen-6-yl]-3-phenylprop-2-en-1-one
SMILESCC(C)=CCc1c(O)c(C(=O)/C=C/c2ccccc2)cc2c1OC(C)(C)C=C2
InChIInChI=1S/C25H26O3/c1-17(2)10-12-20-23(27)21(16-19-14-15-25(3,4)28-24(19)20)22(26)13-11-18-8-6-5-7-9-18/h5-11,13-16,27H,12H2,1-4H3/b13-11+
InChIKeyUKLAAWWFUMSUTQ-ACCUITESSA-N
MW374.48 g/mol
LogP5.98
Rot. Bonds5

About (E)-1-[7-hydroxy-2,2-dimethyl-8-(3-methylbut-2-enyl)chromen-6-yl]-3-phenylprop-2-en-1-one

(E)-1-[7-hydroxy-2,2-dimethyl-8-(3-methylbut-2-enyl)chromen-6-yl]-3-phenylprop-2-en-1-one (PubChem CID 42607519) has the molecular formula C25H26O3 and a molecular weight of 374.48 g/mol. Its IUPAC name is (E)-1-[7-hydroxy-2,2-dimethyl-8-(3-methylbut-2-enyl)chromen-6-yl]-3-phenylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[7-hydroxy-2,2-dimethyl-8-(3-methylbut-2-enyl)chromen-6-yl]-3-phenylprop-2-en-1-one
PubChem CID42607519
Molecular FormulaC25H26O3
Molecular Weight374.48 g/mol
Exact Mass374.19
IUPAC Name(E)-1-[7-hydroxy-2,2-dimethyl-8-(3-methylbut-2-enyl)chromen-6-yl]-3-phenylprop-2-en-1-one
SMILESCC(C)=CCc1c(O)c(C(=O)/C=C/c2ccccc2)cc2c1OC(C)(C)C=C2
InChIInChI=1S/C25H26O3/c1-17(2)10-12-20-23(27)21(16-19-14-15-25(3,4)28-24(19)20)22(26)13-11-18-8-6-5-7-9-18/h5-11,13-16,27H,12H2,1-4H3/b13-11+
InChIKeyUKLAAWWFUMSUTQ-ACCUITESSA-N
XLogP5.98
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.48
LogP ≤ 55.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

3-(2,4-dihydroxyphenyl)-1-[7-hydroxy-2,2-dimethyl-8-(3-methylbut-2-enyl)chromen-6-yl]prop-2-en-1-one
CID 74819190
1-(5,8-dihydroxy-2,2-dimethylchromen-6-yl)-3-phenylprop-2-en-1-one
CID 85402242
(E)-1-[6-(2-carbazol-9-ylethyl)-2,2-dimethylchromen-8-yl]-3-phenylprop-2-en-1-one
CID 73388376
(E)-3-(1,3-benzodioxol-5-yl)-1-[5-hydroxy-2,2-dimethyl-8-(3-methylbut-2-enyl)chromen-6-yl]prop-2-en-1-one
CID 102511796
[5,7-dihydroxy-2,2-dimethyl-8-(3-methylbut-2-enyl)chromen-6-yl]-phenylmethanone
CID 91993519
7-hydroxy-8-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]-2,2-dimethyl-6-(3-methylbut-2-enyl)chromen-5-olate
CID 25245323
1-[(2S)-5-hydroxy-2-methyl-2-(4-methylpent-3-enyl)chromen-6-yl]-3-phenylprop-2-en-1-one
CID 163042098
(8S)-2,2-dimethyl-10-(3-methylbut-2-enyl)-8-phenyl-7,8-dihydropyrano[3,2-g]chromen-6-one
CID 162875405
(E)-3-phenyl-1-[2,4,6-trihydroxy-3-(3-methylbut-2-enyl)phenyl]prop-2-en-1-one
CID 11992148
(7R,8R)-7-hydroxy-8-(4-hydroxyphenyl)-2,2-dimethyl-10-(3-methylbut-2-enyl)-7,8-dihydropyrano[3,2-g]chromen-6-one
CID 162821291
5-hydroxy-8,8-dimethyl-6-(3-methylbut-2-enyl)-2-phenyl-2,3-dihydropyrano[2,3-h]chromen-4-one
CID 42607884
(5,7-dihydroxy-2,2-dimethylchromen-8-yl)-[3-hydroxy-2-(3-methylbut-2-enyl)phenyl]methanone
CID 10523817

Frequently Asked Questions

What is the IUPAC name of (E)-1-[7-hydroxy-2,2-dimethyl-8-(3-methylbut-2-enyl)chromen-6-yl]-3-phenylprop-2-en-1-one?
The IUPAC name of (E)-1-[7-hydroxy-2,2-dimethyl-8-(3-methylbut-2-enyl)chromen-6-yl]-3-phenylprop-2-en-1-one (CID 42607519) is (E)-1-[7-hydroxy-2,2-dimethyl-8-(3-methylbut-2-enyl)chromen-6-yl]-3-phenylprop-2-en-1-one.
What is the SMILES notation for (E)-1-[7-hydroxy-2,2-dimethyl-8-(3-methylbut-2-enyl)chromen-6-yl]-3-phenylprop-2-en-1-one?
The canonical SMILES for (E)-1-[7-hydroxy-2,2-dimethyl-8-(3-methylbut-2-enyl)chromen-6-yl]-3-phenylprop-2-en-1-one is CC(C)=CCc1c(O)c(C(=O)/C=C/c2ccccc2)cc2c1OC(C)(C)C=C2.
What is the InChIKey of (E)-1-[7-hydroxy-2,2-dimethyl-8-(3-methylbut-2-enyl)chromen-6-yl]-3-phenylprop-2-en-1-one?
The InChIKey is UKLAAWWFUMSUTQ-ACCUITESSA-N. The full InChI is InChI=1S/C25H26O3/c1-17(2)10-12-20-23(27)21(16-19-14-15-25(3,4)28-24(19)20)22(26)13-11-18-8-6-5-7-9-18/h5-11,13-16,27H,12H2,1-4H3/b13-11+.
What are the key properties of (E)-1-[7-hydroxy-2,2-dimethyl-8-(3-methylbut-2-enyl)chromen-6-yl]-3-phenylprop-2-en-1-one?
(E)-1-[7-hydroxy-2,2-dimethyl-8-(3-methylbut-2-enyl)chromen-6-yl]-3-phenylprop-2-en-1-one has a molecular weight of 374.48 g/mol, XLogP of 5.98, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[7-hydroxy-2,2-dimethyl-8-(3-methylbut-2-enyl)chromen-6-yl]-3-phenylprop-2-en-1-one is sourced from PubChem (CID 42607519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).