2-[(E)-3-(4-bromophenyl)prop-2-enoyl]-3-hydroxy-5-methoxy-4,6,6-tripropylcyclohexa-2,4-dien-1-one

C25H31BrO4 — CID 16736600

IUPAC2-[(E)-3-(4-bromophenyl)prop-2-enoyl]-3-hydroxy-5-methoxy-4,6,6-tripropylcyclohexa-2,4-dien-1-one
SMILESCCCC1=C(OC)C(CCC)(CCC)C(=O)C(C(=O)/C=C/c2ccc(Br)cc2)=C1O
InChIInChI=1S/C25H31BrO4/c1-5-8-19-22(28)21(20(27)14-11-17-9-12-18(26)13-10-17)23(29)25(15-6-2,16-7-3)24(19)30-4/h9-14,28H,5-8,15-16H2,1-4H3/b14-11+
InChIKeyQDDRISLQRCSSDB-SDNWHVSQSA-N
MW475.42 g/mol
LogP6.71
Rot. Bonds10

About 2-[(E)-3-(4-bromophenyl)prop-2-enoyl]-3-hydroxy-5-methoxy-4,6,6-tripropylcyclohexa-2,4-dien-1-one

2-[(E)-3-(4-bromophenyl)prop-2-enoyl]-3-hydroxy-5-methoxy-4,6,6-tripropylcyclohexa-2,4-dien-1-one (PubChem CID 16736600) has the molecular formula C25H31BrO4 and a molecular weight of 475.42 g/mol. Its IUPAC name is 2-[(E)-3-(4-bromophenyl)prop-2-enoyl]-3-hydroxy-5-methoxy-4,6,6-tripropylcyclohexa-2,4-dien-1-one.

Molecular Properties

Compound Name2-[(E)-3-(4-bromophenyl)prop-2-enoyl]-3-hydroxy-5-methoxy-4,6,6-tripropylcyclohexa-2,4-dien-1-one
PubChem CID16736600
Molecular FormulaC25H31BrO4
Molecular Weight475.42 g/mol
Exact Mass474.14
IUPAC Name2-[(E)-3-(4-bromophenyl)prop-2-enoyl]-3-hydroxy-5-methoxy-4,6,6-tripropylcyclohexa-2,4-dien-1-one
SMILESCCCC1=C(OC)C(CCC)(CCC)C(=O)C(C(=O)/C=C/c2ccc(Br)cc2)=C1O
InChIInChI=1S/C25H31BrO4/c1-5-8-19-22(28)21(20(27)14-11-17-9-12-18(26)13-10-17)23(29)25(15-6-2,16-7-3)24(19)30-4/h9-14,28H,5-8,15-16H2,1-4H3/b14-11+
InChIKeyQDDRISLQRCSSDB-SDNWHVSQSA-N
XLogP6.71
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.42
LogP ≤ 56.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-3-(4-bromophenyl)prop-2-enoyl]-3-hydroxy-5-methoxy-4,6,6-tripropylcyclohexa-2,4-dien-1-one?
The IUPAC name of 2-[(E)-3-(4-bromophenyl)prop-2-enoyl]-3-hydroxy-5-methoxy-4,6,6-tripropylcyclohexa-2,4-dien-1-one (CID 16736600) is 2-[(E)-3-(4-bromophenyl)prop-2-enoyl]-3-hydroxy-5-methoxy-4,6,6-tripropylcyclohexa-2,4-dien-1-one.
What is the SMILES notation for 2-[(E)-3-(4-bromophenyl)prop-2-enoyl]-3-hydroxy-5-methoxy-4,6,6-tripropylcyclohexa-2,4-dien-1-one?
The canonical SMILES for 2-[(E)-3-(4-bromophenyl)prop-2-enoyl]-3-hydroxy-5-methoxy-4,6,6-tripropylcyclohexa-2,4-dien-1-one is CCCC1=C(OC)C(CCC)(CCC)C(=O)C(C(=O)/C=C/c2ccc(Br)cc2)=C1O.
What is the InChIKey of 2-[(E)-3-(4-bromophenyl)prop-2-enoyl]-3-hydroxy-5-methoxy-4,6,6-tripropylcyclohexa-2,4-dien-1-one?
The InChIKey is QDDRISLQRCSSDB-SDNWHVSQSA-N. The full InChI is InChI=1S/C25H31BrO4/c1-5-8-19-22(28)21(20(27)14-11-17-9-12-18(26)13-10-17)23(29)25(15-6-2,16-7-3)24(19)30-4/h9-14,28H,5-8,15-16H2,1-4H3/b14-11+.
What are the key properties of 2-[(E)-3-(4-bromophenyl)prop-2-enoyl]-3-hydroxy-5-methoxy-4,6,6-tripropylcyclohexa-2,4-dien-1-one?
2-[(E)-3-(4-bromophenyl)prop-2-enoyl]-3-hydroxy-5-methoxy-4,6,6-tripropylcyclohexa-2,4-dien-1-one has a molecular weight of 475.42 g/mol, XLogP of 6.71, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-3-(4-bromophenyl)prop-2-enoyl]-3-hydroxy-5-methoxy-4,6,6-tripropylcyclohexa-2,4-dien-1-one is sourced from PubChem (CID 16736600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).