(2E,4E)-5-bromo-1-naphthalen-2-yl-4-phenylhexa-2,4-dien-1-one

C22H17BrO — CID 130330850

IUPAC(2E,4E)-5-bromo-1-naphthalen-2-yl-4-phenylhexa-2,4-dien-1-one
SMILESC/C(Br)=C(/C=C/C(=O)c1ccc2ccccc2c1)c1ccccc1
InChIInChI=1S/C22H17BrO/c1-16(23)21(18-8-3-2-4-9-18)13-14-22(24)20-12-11-17-7-5-6-10-19(17)15-20/h2-15H,1H3/b14-13+,21-16+
InChIKeySAQQMIKBQLLVCG-VXUIJSMJSA-N
MW377.28 g/mol
LogP6.40
Rot. Bonds4

About (2E,4E)-5-bromo-1-naphthalen-2-yl-4-phenylhexa-2,4-dien-1-one

(2E,4E)-5-bromo-1-naphthalen-2-yl-4-phenylhexa-2,4-dien-1-one (PubChem CID 130330850) has the molecular formula C22H17BrO and a molecular weight of 377.28 g/mol. Its IUPAC name is (2E,4E)-5-bromo-1-naphthalen-2-yl-4-phenylhexa-2,4-dien-1-one.

Molecular Properties

Compound Name(2E,4E)-5-bromo-1-naphthalen-2-yl-4-phenylhexa-2,4-dien-1-one
PubChem CID130330850
Molecular FormulaC22H17BrO
Molecular Weight377.28 g/mol
Exact Mass376.05
IUPAC Name(2E,4E)-5-bromo-1-naphthalen-2-yl-4-phenylhexa-2,4-dien-1-one
SMILESC/C(Br)=C(/C=C/C(=O)c1ccc2ccccc2c1)c1ccccc1
InChIInChI=1S/C22H17BrO/c1-16(23)21(18-8-3-2-4-9-18)13-14-22(24)20-12-11-17-7-5-6-10-19(17)15-20/h2-15H,1H3/b14-13+,21-16+
InChIKeySAQQMIKBQLLVCG-VXUIJSMJSA-N
XLogP6.40
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.28
LogP ≤ 56.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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

(2E,4Z)-5-bromo-1-(3-chlorophenyl)-4-phenylhexa-2,4-dien-1-one
CID 130330797
(E)-1-naphthalen-2-ylpent-2-ene-1,4-dione
CID 102019956
1-(4-methylphenyl)-4-naphthalen-2-ylbut-2-ene-1,4-dione
CID 139710300
(2E,4Z)-5-bromo-4-phenyl-1-thiophen-3-ylhexa-2,4-dien-1-one
CID 137446500
(E)-3-hydroxy-1-naphthalen-2-ylprop-2-en-1-one
CID 12782042
1-naphthalen-2-yl-3-[3-(3-naphthalen-2-yl-3-oxoprop-1-enyl)phenyl]prop-2-en-1-one
CID 5009926
(E)-1-naphthalen-2-yl-3-[4-[(E)-3-naphthalen-2-yl-3-oxoprop-1-enyl]phenyl]prop-2-en-1-one
CID 10939059
(E)-1-naphthalen-2-ylhex-2-en-1-one
CID 22625485
(E)-3-naphthalen-1-yl-1-naphthalen-2-ylprop-2-en-1-one
CID 6143927
(Z)-3-(4-acetylanilino)-1-naphthalen-2-ylprop-2-en-1-one
CID 5345610
naphthalen-2-yl(phenyl)(113C)methanone
CID 101359138
(E)-3-(3-chloro-4-hydroxyphenyl)-1-naphthalen-2-ylprop-2-en-1-one
CID 52771858

Frequently Asked Questions

What is the IUPAC name of (2E,4E)-5-bromo-1-naphthalen-2-yl-4-phenylhexa-2,4-dien-1-one?
The IUPAC name of (2E,4E)-5-bromo-1-naphthalen-2-yl-4-phenylhexa-2,4-dien-1-one (CID 130330850) is (2E,4E)-5-bromo-1-naphthalen-2-yl-4-phenylhexa-2,4-dien-1-one.
What is the SMILES notation for (2E,4E)-5-bromo-1-naphthalen-2-yl-4-phenylhexa-2,4-dien-1-one?
The canonical SMILES for (2E,4E)-5-bromo-1-naphthalen-2-yl-4-phenylhexa-2,4-dien-1-one is C/C(Br)=C(/C=C/C(=O)c1ccc2ccccc2c1)c1ccccc1.
What is the InChIKey of (2E,4E)-5-bromo-1-naphthalen-2-yl-4-phenylhexa-2,4-dien-1-one?
The InChIKey is SAQQMIKBQLLVCG-VXUIJSMJSA-N. The full InChI is InChI=1S/C22H17BrO/c1-16(23)21(18-8-3-2-4-9-18)13-14-22(24)20-12-11-17-7-5-6-10-19(17)15-20/h2-15H,1H3/b14-13+,21-16+.
What are the key properties of (2E,4E)-5-bromo-1-naphthalen-2-yl-4-phenylhexa-2,4-dien-1-one?
(2E,4E)-5-bromo-1-naphthalen-2-yl-4-phenylhexa-2,4-dien-1-one has a molecular weight of 377.28 g/mol, XLogP of 6.40, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-5-bromo-1-naphthalen-2-yl-4-phenylhexa-2,4-dien-1-one is sourced from PubChem (CID 130330850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).