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

C22H23ClO3 — CID 6382757

IUPAC[4-[(E)-3-oxonon-1-enyl]phenyl] 4-chlorobenzoate
SMILESCCCCCCC(=O)/C=C/c1ccc(OC(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C22H23ClO3/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+
InChIKeyMFAJMFUIWIMWLG-VGOFMYFVSA-N
MW370.88 g/mol
LogP6.11
Rot. Bonds9

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

[4-[(E)-3-oxonon-1-enyl]phenyl] 4-chlorobenzoate (PubChem CID 6382757) has the molecular formula C22H23ClO3 and a molecular weight of 370.88 g/mol. Its IUPAC name is [4-[(E)-3-oxonon-1-enyl]phenyl] 4-chlorobenzoate.

Molecular Properties

Compound Name[4-[(E)-3-oxonon-1-enyl]phenyl] 4-chlorobenzoate
PubChem CID6382757
Molecular FormulaC22H23ClO3
Molecular Weight370.88 g/mol
Exact Mass370.13
IUPAC Name[4-[(E)-3-oxonon-1-enyl]phenyl] 4-chlorobenzoate
SMILESCCCCCCC(=O)/C=C/c1ccc(OC(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C22H23ClO3/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+
InChIKeyMFAJMFUIWIMWLG-VGOFMYFVSA-N
XLogP6.11
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.88
LogP ≤ 56.11
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-bromobenzoate
CID 6376988
[4-[(dodecanoylhydrazinylidene)methyl]phenyl] 4-chlorobenzoate
CID 3458071
[4-[(hexadecanoylhydrazinylidene)methyl]phenyl] 4-chlorobenzoate
CID 75609861
[4-[[[2-(decanoylamino)acetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
CID 4056292
[4-[(E)-3-(4-octoxyphenyl)prop-2-enoyl]phenyl] 4-tetradecoxybenzoate
CID 177385649
1-(4-chlorophenyl)-3-(4-octadecoxyphenyl)prop-2-en-1-one
CID 139681232
(4-chlorophenyl)methyl 4-[(E)-3-(4-hexoxyphenyl)prop-2-enoyl]oxybenzoate
CID 132561723
(Z)-1-phenyltetradec-1-en-3-one
CID 98536945
1-phenylundec-1-en-3-one
CID 3805572
[4-[(4-chlorophenyl)methylideneamino]phenyl] 4-pentoxybenzoate
CID 4071198
[4-[(E)-3-[(4-chlorophenyl)methoxy]-3-oxoprop-1-enyl]phenyl] 4-ethoxybenzoate
CID 132584492
(4-ethylphenyl) 4-chlorobenzoate
CID 695931

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-3-oxonon-1-enyl]phenyl] 4-chlorobenzoate?
The IUPAC name of [4-[(E)-3-oxonon-1-enyl]phenyl] 4-chlorobenzoate (CID 6382757) is [4-[(E)-3-oxonon-1-enyl]phenyl] 4-chlorobenzoate.
What is the SMILES notation for [4-[(E)-3-oxonon-1-enyl]phenyl] 4-chlorobenzoate?
The canonical SMILES for [4-[(E)-3-oxonon-1-enyl]phenyl] 4-chlorobenzoate is CCCCCCC(=O)/C=C/c1ccc(OC(=O)c2ccc(Cl)cc2)cc1.
What is the InChIKey of [4-[(E)-3-oxonon-1-enyl]phenyl] 4-chlorobenzoate?
The InChIKey is MFAJMFUIWIMWLG-VGOFMYFVSA-N. The full InChI is InChI=1S/C22H23ClO3/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-chlorobenzoate?
[4-[(E)-3-oxonon-1-enyl]phenyl] 4-chlorobenzoate has a molecular weight of 370.88 g/mol, XLogP of 6.11, 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-chlorobenzoate is sourced from PubChem (CID 6382757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).