[4-[(E)-3-oxonon-1-enyl]phenyl] 4-bromobenzoate

C22H23BrO3 — CID 6376988

IUPAC[4-[(E)-3-oxonon-1-enyl]phenyl] 4-bromobenzoate
SMILESCCCCCCC(=O)/C=C/c1ccc(OC(=O)c2ccc(Br)cc2)cc1
InChIInChI=1S/C22H23BrO3/c1-2-3-4-5-6-20(24)14-7-17-8-15-21(16-9-17)26-22(25)18-10-12-19(23)13-11-18/h7-16H,2-6H2,1H3/b14-7+
InChIKeyJQTJNQOWKSWYOR-VGOFMYFVSA-N
MW415.33 g/mol
LogP6.22
Rot. Bonds9

About [4-[(E)-3-oxonon-1-enyl]phenyl] 4-bromobenzoate

[4-[(E)-3-oxonon-1-enyl]phenyl] 4-bromobenzoate (PubChem CID 6376988) has the molecular formula C22H23BrO3 and a molecular weight of 415.33 g/mol. Its IUPAC name is [4-[(E)-3-oxonon-1-enyl]phenyl] 4-bromobenzoate.

Molecular Properties

Compound Name[4-[(E)-3-oxonon-1-enyl]phenyl] 4-bromobenzoate
PubChem CID6376988
Molecular FormulaC22H23BrO3
Molecular Weight415.33 g/mol
Exact Mass414.08
IUPAC Name[4-[(E)-3-oxonon-1-enyl]phenyl] 4-bromobenzoate
SMILESCCCCCCC(=O)/C=C/c1ccc(OC(=O)c2ccc(Br)cc2)cc1
InChIInChI=1S/C22H23BrO3/c1-2-3-4-5-6-20(24)14-7-17-8-15-21(16-9-17)26-22(25)18-10-12-19(23)13-11-18/h7-16H,2-6H2,1H3/b14-7+
InChIKeyJQTJNQOWKSWYOR-VGOFMYFVSA-N
XLogP6.22
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.33
LogP ≤ 56.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[4-[(E)-3-oxonon-1-enyl]phenyl] 4-chlorobenzoate
CID 6382757
[4-[(Z)-(decanoylhydrazinylidene)methyl]phenyl] 4-bromobenzoate
CID 6380374
[4-[(Z)-(hexadecanoylhydrazinylidene)methyl]phenyl] 4-bromobenzoate
CID 98296299
[4-[(Z)-[[2-(decanoylamino)acetyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate
CID 6181750
[4-[(E)-3-(4-octoxyphenyl)prop-2-enoyl]phenyl] 4-tetradecoxybenzoate
CID 177385649
[4-[(pentanoylhydrazinylidene)methyl]phenyl] 4-bromobenzoate
CID 171132245
(4-hexylphenyl) (E)-3-(4-bromophenyl)prop-2-enoate
CID 6278165
[4-[(E)-3-(4-methylphenyl)prop-2-enoyl]phenyl] 4-bromobenzoate
CID 6267484
1-phenylundec-1-en-3-one
CID 3805572
(Z)-1-phenyltetradec-1-en-3-one
CID 98536945
[4-[(E)-3-(4-methylphenyl)-3-oxoprop-1-enyl]phenyl] decanoate
CID 6011290
undecyl 4-[3-(4-butoxyphenoxy)-3-oxoprop-1-enyl]benzoate
CID 91550878

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-3-oxonon-1-enyl]phenyl] 4-bromobenzoate?
The IUPAC name of [4-[(E)-3-oxonon-1-enyl]phenyl] 4-bromobenzoate (CID 6376988) is [4-[(E)-3-oxonon-1-enyl]phenyl] 4-bromobenzoate.
What is the SMILES notation for [4-[(E)-3-oxonon-1-enyl]phenyl] 4-bromobenzoate?
The canonical SMILES for [4-[(E)-3-oxonon-1-enyl]phenyl] 4-bromobenzoate is CCCCCCC(=O)/C=C/c1ccc(OC(=O)c2ccc(Br)cc2)cc1.
What is the InChIKey of [4-[(E)-3-oxonon-1-enyl]phenyl] 4-bromobenzoate?
The InChIKey is JQTJNQOWKSWYOR-VGOFMYFVSA-N. The full InChI is InChI=1S/C22H23BrO3/c1-2-3-4-5-6-20(24)14-7-17-8-15-21(16-9-17)26-22(25)18-10-12-19(23)13-11-18/h7-16H,2-6H2,1H3/b14-7+.
What are the key properties of [4-[(E)-3-oxonon-1-enyl]phenyl] 4-bromobenzoate?
[4-[(E)-3-oxonon-1-enyl]phenyl] 4-bromobenzoate has a molecular weight of 415.33 g/mol, XLogP of 6.22, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-3-oxonon-1-enyl]phenyl] 4-bromobenzoate is sourced from PubChem (CID 6376988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).