(1E,4Z,6E)-1,7-bis(4-bromo-3-methoxyphenyl)-5-hydroxyhepta-1,4,6-trien-3-one

C21H18Br2O4 — CID 53316517

IUPAC(1E,4Z,6E)-1,7-bis(4-bromo-3-methoxyphenyl)-5-hydroxyhepta-1,4,6-trien-3-one
SMILESCOc1cc(/C=C/C(=O)/C=C(O)/C=C/c2ccc(Br)c(OC)c2)ccc1Br
InChIInChI=1S/C21H18Br2O4/c1-26-20-11-14(5-9-18(20)22)3-7-16(24)13-17(25)8-4-15-6-10-19(23)21(12-15)27-2/h3-13,24H,1-2H3/b7-3+,8-4+,16-13-
InChIKeyGBKUGZYITRCTET-KOBPDPAPSA-N
MW494.18 g/mol
LogP5.97
Rot. Bonds7

About (1E,4Z,6E)-1,7-bis(4-bromo-3-methoxyphenyl)-5-hydroxyhepta-1,4,6-trien-3-one

(1E,4Z,6E)-1,7-bis(4-bromo-3-methoxyphenyl)-5-hydroxyhepta-1,4,6-trien-3-one (PubChem CID 53316517) has the molecular formula C21H18Br2O4 and a molecular weight of 494.18 g/mol. Its IUPAC name is (1E,4Z,6E)-1,7-bis(4-bromo-3-methoxyphenyl)-5-hydroxyhepta-1,4,6-trien-3-one.

Molecular Properties

Compound Name(1E,4Z,6E)-1,7-bis(4-bromo-3-methoxyphenyl)-5-hydroxyhepta-1,4,6-trien-3-one
PubChem CID53316517
Molecular FormulaC21H18Br2O4
Molecular Weight494.18 g/mol
Exact Mass491.96
IUPAC Name(1E,4Z,6E)-1,7-bis(4-bromo-3-methoxyphenyl)-5-hydroxyhepta-1,4,6-trien-3-one
SMILESCOc1cc(/C=C/C(=O)/C=C(O)/C=C/c2ccc(Br)c(OC)c2)ccc1Br
InChIInChI=1S/C21H18Br2O4/c1-26-20-11-14(5-9-18(20)22)3-7-16(24)13-17(25)8-4-15-6-10-19(23)21(12-15)27-2/h3-13,24H,1-2H3/b7-3+,8-4+,16-13-
InChIKeyGBKUGZYITRCTET-KOBPDPAPSA-N
XLogP5.97
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.18
LogP ≤ 55.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'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 (1E,4Z,6E)-1,7-bis(4-bromo-3-methoxyphenyl)-5-hydroxyhepta-1,4,6-trien-3-one?
The IUPAC name of (1E,4Z,6E)-1,7-bis(4-bromo-3-methoxyphenyl)-5-hydroxyhepta-1,4,6-trien-3-one (CID 53316517) is (1E,4Z,6E)-1,7-bis(4-bromo-3-methoxyphenyl)-5-hydroxyhepta-1,4,6-trien-3-one.
What is the SMILES notation for (1E,4Z,6E)-1,7-bis(4-bromo-3-methoxyphenyl)-5-hydroxyhepta-1,4,6-trien-3-one?
The canonical SMILES for (1E,4Z,6E)-1,7-bis(4-bromo-3-methoxyphenyl)-5-hydroxyhepta-1,4,6-trien-3-one is COc1cc(/C=C/C(=O)/C=C(O)/C=C/c2ccc(Br)c(OC)c2)ccc1Br.
What is the InChIKey of (1E,4Z,6E)-1,7-bis(4-bromo-3-methoxyphenyl)-5-hydroxyhepta-1,4,6-trien-3-one?
The InChIKey is GBKUGZYITRCTET-KOBPDPAPSA-N. The full InChI is InChI=1S/C21H18Br2O4/c1-26-20-11-14(5-9-18(20)22)3-7-16(24)13-17(25)8-4-15-6-10-19(23)21(12-15)27-2/h3-13,24H,1-2H3/b7-3+,8-4+,16-13-.
What are the key properties of (1E,4Z,6E)-1,7-bis(4-bromo-3-methoxyphenyl)-5-hydroxyhepta-1,4,6-trien-3-one?
(1E,4Z,6E)-1,7-bis(4-bromo-3-methoxyphenyl)-5-hydroxyhepta-1,4,6-trien-3-one has a molecular weight of 494.18 g/mol, XLogP of 5.97, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,4Z,6E)-1,7-bis(4-bromo-3-methoxyphenyl)-5-hydroxyhepta-1,4,6-trien-3-one is sourced from PubChem (CID 53316517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).