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

C27H26O4 — CID 171343287

IUPAC(E)-3-(1-benzofuran-5-yl)-1-[7-hydroxy-2-methyl-2-(4-methylpent-3-enyl)chromen-8-yl]prop-2-en-1-one
SMILESCC(C)=CCCC1(C)C=Cc2ccc(O)c(C(=O)/C=C/c3ccc4occc4c3)c2O1
InChIInChI=1S/C27H26O4/c1-18(2)5-4-14-27(3)15-12-20-8-10-23(29)25(26(20)31-27)22(28)9-6-19-7-11-24-21(17-19)13-16-30-24/h5-13,15-17,29H,4,14H2,1-3H3/b9-6+
InChIKeyQVEFLBBSTAZSMY-RMKNXTFCSA-N
MW414.50 g/mol
LogP6.95
Rot. Bonds6

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

(E)-3-(1-benzofuran-5-yl)-1-[7-hydroxy-2-methyl-2-(4-methylpent-3-enyl)chromen-8-yl]prop-2-en-1-one (PubChem CID 171343287) has the molecular formula C27H26O4 and a molecular weight of 414.50 g/mol. Its IUPAC name is (E)-3-(1-benzofuran-5-yl)-1-[7-hydroxy-2-methyl-2-(4-methylpent-3-enyl)chromen-8-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(1-benzofuran-5-yl)-1-[7-hydroxy-2-methyl-2-(4-methylpent-3-enyl)chromen-8-yl]prop-2-en-1-one
PubChem CID171343287
Molecular FormulaC27H26O4
Molecular Weight414.50 g/mol
Exact Mass414.18
IUPAC Name(E)-3-(1-benzofuran-5-yl)-1-[7-hydroxy-2-methyl-2-(4-methylpent-3-enyl)chromen-8-yl]prop-2-en-1-one
SMILESCC(C)=CCCC1(C)C=Cc2ccc(O)c(C(=O)/C=C/c3ccc4occc4c3)c2O1
InChIInChI=1S/C27H26O4/c1-18(2)5-4-14-27(3)15-12-20-8-10-23(29)25(26(20)31-27)22(28)9-6-19-7-11-24-21(17-19)13-16-30-24/h5-13,15-17,29H,4,14H2,1-3H3/b9-6+
InChIKeyQVEFLBBSTAZSMY-RMKNXTFCSA-N
XLogP6.95
TPSA59.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.50
LogP ≤ 56.95
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-[7-hydroxy-5-methoxy-2-methyl-2-(4-methylpent-3-enyl)chromen-8-yl]-3-phenylprop-2-en-1-one
CID 5256732
3-(1-benzofuran-5-yl)-1-(2-hydroxyphenyl)prop-2-en-1-one
CID 142655195
4-hydroxy-3-[(E)-3-[5-hydroxy-2-methyl-2-(4-methylpent-3-enyl)chromen-6-yl]-3-oxoprop-1-enyl]benzaldehyde
CID 71545493
methyl 2-[(2R)-6-hydroxy-2-methyl-2-(4-methylpent-3-enyl)chromen-8-yl]acetate
CID 162940293
1-[(2S)-5-hydroxy-2-methyl-2-(4-methylpent-3-enyl)chromen-6-yl]-3-phenylprop-2-en-1-one
CID 163042098
(2R)-2,7-dimethyl-2-(4-methylpent-3-enyl)chromen-6-ol
CID 134968550
(2R)-2-methyl-2-(4-methylpent-3-enyl)chromene
CID 177454161
5-hydroxy-2-methyl-2-(4-methylpent-3-enyl)-7-propylchromene-8-carboxylic acid;methane
CID 160826547
3-(1-benzofuran-5-yl)-1-[2-hydroxy-4-methyl-6-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)thian-2-yl]oxyphenyl]prop-2-en-1-one
CID 69201931
5-hydroxy-2-methyl-2-(4-methylpent-3-enyl)-7-pentylchromene-8-carboxylic acid
CID 130433429
1-[3,5-dihydroxy-2-methyl-2-(4-methylpent-3-enyl)-3,4-dihydrochromen-8-yl]-3-(4-hydroxyphenyl)prop-2-en-1-one
CID 69473521
(9R,10R)-10-hydroxy-9-methoxy-10-(4-methoxyphenyl)-2-methyl-2-(4-methylpent-3-enyl)-7,9-dihydropyrano[2,3-f]quinolin-8-one
CID 102571573

Frequently Asked Questions

What is the IUPAC name of (E)-3-(1-benzofuran-5-yl)-1-[7-hydroxy-2-methyl-2-(4-methylpent-3-enyl)chromen-8-yl]prop-2-en-1-one?
The IUPAC name of (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) is (E)-3-(1-benzofuran-5-yl)-1-[7-hydroxy-2-methyl-2-(4-methylpent-3-enyl)chromen-8-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-(1-benzofuran-5-yl)-1-[7-hydroxy-2-methyl-2-(4-methylpent-3-enyl)chromen-8-yl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(1-benzofuran-5-yl)-1-[7-hydroxy-2-methyl-2-(4-methylpent-3-enyl)chromen-8-yl]prop-2-en-1-one is CC(C)=CCCC1(C)C=Cc2ccc(O)c(C(=O)/C=C/c3ccc4occc4c3)c2O1.
What is the InChIKey of (E)-3-(1-benzofuran-5-yl)-1-[7-hydroxy-2-methyl-2-(4-methylpent-3-enyl)chromen-8-yl]prop-2-en-1-one?
The InChIKey is QVEFLBBSTAZSMY-RMKNXTFCSA-N. The full InChI is InChI=1S/C27H26O4/c1-18(2)5-4-14-27(3)15-12-20-8-10-23(29)25(26(20)31-27)22(28)9-6-19-7-11-24-21(17-19)13-16-30-24/h5-13,15-17,29H,4,14H2,1-3H3/b9-6+.
What are the key properties of (E)-3-(1-benzofuran-5-yl)-1-[7-hydroxy-2-methyl-2-(4-methylpent-3-enyl)chromen-8-yl]prop-2-en-1-one?
(E)-3-(1-benzofuran-5-yl)-1-[7-hydroxy-2-methyl-2-(4-methylpent-3-enyl)chromen-8-yl]prop-2-en-1-one has a molecular weight of 414.50 g/mol, XLogP of 6.95, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1-benzofuran-5-yl)-1-[7-hydroxy-2-methyl-2-(4-methylpent-3-enyl)chromen-8-yl]prop-2-en-1-one is sourced from PubChem (CID 171343287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).