(4E,6E)-1-(4-hydroxyphenyl)-7-phenylhepta-4,6-dien-3-one

C19H18O2 — CID 641618

IUPAC(4E,6E)-1-(4-hydroxyphenyl)-7-phenylhepta-4,6-dien-3-one
SMILESO=C(/C=C/C=C/c1ccccc1)CCc1ccc(O)cc1
InChIInChI=1S/C19H18O2/c20-18(13-10-17-11-14-19(21)15-12-17)9-5-4-8-16-6-2-1-3-7-16/h1-9,11-12,14-15,21H,10,13H2/b8-4+,9-5+
InChIKeyGIXGHUAQPPUMRA-KBXRYBNXSA-N
MW278.35 g/mol
LogP4.16
Rot. Bonds6

About (4E,6E)-1-(4-hydroxyphenyl)-7-phenylhepta-4,6-dien-3-one

(4E,6E)-1-(4-hydroxyphenyl)-7-phenylhepta-4,6-dien-3-one (PubChem CID 641618) has the molecular formula C19H18O2 and a molecular weight of 278.35 g/mol. Its IUPAC name is (4E,6E)-1-(4-hydroxyphenyl)-7-phenylhepta-4,6-dien-3-one.

Molecular Properties

Compound Name(4E,6E)-1-(4-hydroxyphenyl)-7-phenylhepta-4,6-dien-3-one
PubChem CID641618
Molecular FormulaC19H18O2
Molecular Weight278.35 g/mol
Exact Mass278.13
IUPAC Name(4E,6E)-1-(4-hydroxyphenyl)-7-phenylhepta-4,6-dien-3-one
SMILESO=C(/C=C/C=C/c1ccccc1)CCc1ccc(O)cc1
InChIInChI=1S/C19H18O2/c20-18(13-10-17-11-14-19(21)15-12-17)9-5-4-8-16-6-2-1-3-7-16/h1-9,11-12,14-15,21H,10,13H2/b8-4+,9-5+
InChIKeyGIXGHUAQPPUMRA-KBXRYBNXSA-N
XLogP4.16
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4E,6E)-1-(4-hydroxyphenyl)-7-phenylhepta-4,6-dien-3-one?
The IUPAC name of (4E,6E)-1-(4-hydroxyphenyl)-7-phenylhepta-4,6-dien-3-one (CID 641618) is (4E,6E)-1-(4-hydroxyphenyl)-7-phenylhepta-4,6-dien-3-one.
What is the SMILES notation for (4E,6E)-1-(4-hydroxyphenyl)-7-phenylhepta-4,6-dien-3-one?
The canonical SMILES for (4E,6E)-1-(4-hydroxyphenyl)-7-phenylhepta-4,6-dien-3-one is O=C(/C=C/C=C/c1ccccc1)CCc1ccc(O)cc1.
What is the InChIKey of (4E,6E)-1-(4-hydroxyphenyl)-7-phenylhepta-4,6-dien-3-one?
The InChIKey is GIXGHUAQPPUMRA-KBXRYBNXSA-N. The full InChI is InChI=1S/C19H18O2/c20-18(13-10-17-11-14-19(21)15-12-17)9-5-4-8-16-6-2-1-3-7-16/h1-9,11-12,14-15,21H,10,13H2/b8-4+,9-5+.
What are the key properties of (4E,6E)-1-(4-hydroxyphenyl)-7-phenylhepta-4,6-dien-3-one?
(4E,6E)-1-(4-hydroxyphenyl)-7-phenylhepta-4,6-dien-3-one has a molecular weight of 278.35 g/mol, XLogP of 4.16, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4E,6E)-1-(4-hydroxyphenyl)-7-phenylhepta-4,6-dien-3-one is sourced from PubChem (CID 641618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).