(2E,4E)-1-(3-bromophenyl)-5-(furan-2-yl)-4-methylpenta-2,4-dien-1-one

C16H13BrO2 — CID 19551056

IUPAC(2E,4E)-1-(3-bromophenyl)-5-(furan-2-yl)-4-methylpenta-2,4-dien-1-one
SMILESCC(/C=C/C(=O)c1cccc(Br)c1)=C\c1ccco1
InChIInChI=1S/C16H13BrO2/c1-12(10-15-6-3-9-19-15)7-8-16(18)13-4-2-5-14(17)11-13/h2-11H,1H3/b8-7+,12-10+
InChIKeyZWDQOJQHAPLPRR-DCXZXJRMSA-N
MW317.18 g/mol
LogP4.88
Rot. Bonds4

About (2E,4E)-1-(3-bromophenyl)-5-(furan-2-yl)-4-methylpenta-2,4-dien-1-one

(2E,4E)-1-(3-bromophenyl)-5-(furan-2-yl)-4-methylpenta-2,4-dien-1-one (PubChem CID 19551056) has the molecular formula C16H13BrO2 and a molecular weight of 317.18 g/mol. Its IUPAC name is (2E,4E)-1-(3-bromophenyl)-5-(furan-2-yl)-4-methylpenta-2,4-dien-1-one.

Molecular Properties

Compound Name(2E,4E)-1-(3-bromophenyl)-5-(furan-2-yl)-4-methylpenta-2,4-dien-1-one
PubChem CID19551056
Molecular FormulaC16H13BrO2
Molecular Weight317.18 g/mol
Exact Mass316.01
IUPAC Name(2E,4E)-1-(3-bromophenyl)-5-(furan-2-yl)-4-methylpenta-2,4-dien-1-one
SMILESCC(/C=C/C(=O)c1cccc(Br)c1)=C\c1ccco1
InChIInChI=1S/C16H13BrO2/c1-12(10-15-6-3-9-19-15)7-8-16(18)13-4-2-5-14(17)11-13/h2-11H,1H3/b8-7+,12-10+
InChIKeyZWDQOJQHAPLPRR-DCXZXJRMSA-N
XLogP4.88
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.18
LogP ≤ 54.88
H-Bond Donors ≤ 50
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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Related Compounds

N-[(E)-3-amino-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]-3-bromobenzamide
CID 2294220
(2E,4E)-1-(1,3-dimethylpyrazol-4-yl)-5-(furan-2-yl)-4-methylpenta-2,4-dien-1-one
CID 19556586
1-(3-bromophenyl)-3-(dimethylamino)prop-2-en-1-one
CID 2806204
1-(3-bromophenyl)-3-(3,5-dibromophenyl)prop-2-en-1-one
CID 123139887
2-[[2-[(3-bromobenzoyl)amino]-3-(furan-2-yl)prop-2-enoyl]amino]acetic acid
CID 3292544
1-(3-bromophenyl)-3-ethoxyprop-2-en-1-one
CID 76951500
(E)-1-(3-bromophenyl)-3-(4-methoxyphenyl)prop-2-en-1-one
CID 5346014
2-bromo-1-(3-bromophenyl)-2-methylpropan-1-one
CID 95403688
3-bromobenzoic acid;ethane
CID 143530590
1-(3-bromophenyl)-5,5-dichloropenta-2,4-dien-1-one
CID 71346907
(E)-N-(3-bromophenyl)-3-(furan-2-yl)prop-2-enamide
CID 963809
(E)-3-(7-bromonaphthalen-2-yl)-1-(3-bromophenyl)prop-2-en-1-one
CID 122677119

Frequently Asked Questions

What is the IUPAC name of (2E,4E)-1-(3-bromophenyl)-5-(furan-2-yl)-4-methylpenta-2,4-dien-1-one?
The IUPAC name of (2E,4E)-1-(3-bromophenyl)-5-(furan-2-yl)-4-methylpenta-2,4-dien-1-one (CID 19551056) is (2E,4E)-1-(3-bromophenyl)-5-(furan-2-yl)-4-methylpenta-2,4-dien-1-one.
What is the SMILES notation for (2E,4E)-1-(3-bromophenyl)-5-(furan-2-yl)-4-methylpenta-2,4-dien-1-one?
The canonical SMILES for (2E,4E)-1-(3-bromophenyl)-5-(furan-2-yl)-4-methylpenta-2,4-dien-1-one is CC(/C=C/C(=O)c1cccc(Br)c1)=C\c1ccco1.
What is the InChIKey of (2E,4E)-1-(3-bromophenyl)-5-(furan-2-yl)-4-methylpenta-2,4-dien-1-one?
The InChIKey is ZWDQOJQHAPLPRR-DCXZXJRMSA-N. The full InChI is InChI=1S/C16H13BrO2/c1-12(10-15-6-3-9-19-15)7-8-16(18)13-4-2-5-14(17)11-13/h2-11H,1H3/b8-7+,12-10+.
What are the key properties of (2E,4E)-1-(3-bromophenyl)-5-(furan-2-yl)-4-methylpenta-2,4-dien-1-one?
(2E,4E)-1-(3-bromophenyl)-5-(furan-2-yl)-4-methylpenta-2,4-dien-1-one has a molecular weight of 317.18 g/mol, XLogP of 4.88, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-1-(3-bromophenyl)-5-(furan-2-yl)-4-methylpenta-2,4-dien-1-one is sourced from PubChem (CID 19551056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).