(4-chloro-3-fluorophenyl) 4-[(E)-hept-2-enoyl]oxybenzoate

C20H18ClFO4 — CID 18993850

IUPAC(4-chloro-3-fluorophenyl) 4-[(E)-hept-2-enoyl]oxybenzoate
SMILESCCCC/C=C/C(=O)Oc1ccc(C(=O)Oc2ccc(Cl)c(F)c2)cc1
InChIInChI=1S/C20H18ClFO4/c1-2-3-4-5-6-19(23)25-15-9-7-14(8-10-15)20(24)26-16-11-12-17(21)18(22)13-16/h5-13H,2-4H2,1H3/b6-5+
InChIKeyYAHKWOZCZMWZCL-AATRIKPKSA-N
MW376.81 g/mol
LogP5.35
Rot. Bonds7

About (4-chloro-3-fluorophenyl) 4-[(E)-hept-2-enoyl]oxybenzoate

(4-chloro-3-fluorophenyl) 4-[(E)-hept-2-enoyl]oxybenzoate (PubChem CID 18993850) has the molecular formula C20H18ClFO4 and a molecular weight of 376.81 g/mol. Its IUPAC name is (4-chloro-3-fluorophenyl) 4-[(E)-hept-2-enoyl]oxybenzoate.

Molecular Properties

Compound Name(4-chloro-3-fluorophenyl) 4-[(E)-hept-2-enoyl]oxybenzoate
PubChem CID18993850
Molecular FormulaC20H18ClFO4
Molecular Weight376.81 g/mol
Exact Mass376.09
IUPAC Name(4-chloro-3-fluorophenyl) 4-[(E)-hept-2-enoyl]oxybenzoate
SMILESCCCC/C=C/C(=O)Oc1ccc(C(=O)Oc2ccc(Cl)c(F)c2)cc1
InChIInChI=1S/C20H18ClFO4/c1-2-3-4-5-6-19(23)25-15-9-7-14(8-10-15)20(24)26-16-11-12-17(21)18(22)13-16/h5-13H,2-4H2,1H3/b6-5+
InChIKeyYAHKWOZCZMWZCL-AATRIKPKSA-N
XLogP5.35
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.81
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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'}

Analyze (4-chloro-3-fluorophenyl) 4-[(E)-hept-2-enoyl]oxybenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4-cyano-3-fluorophenyl) 4-[(E)-hept-2-enoyl]oxybenzoate
CID 18993858
(3,4,5-trifluorophenyl) 4-[(E)-undec-2-enoyl]oxybenzoate
CID 18993843
(4-methoxyphenyl) 4-oct-2-enoyloxybenzoate
CID 54408453
(3,4-difluorophenyl) 4-[(E)-but-2-enoyl]oxybenzoate
CID 18993852
butyl 4-chloro-3-fluorobenzoate
CID 107989502
4-O-[4-chloro-3-[4-(4-tetradecoxyphenoxy)carbonylbenzoyl]oxyphenyl] 1-O-(4-tetradecoxyphenyl) benzene-1,4-dicarboxylate
CID 102185339
(4-ethyl-3-fluorophenyl) 4-ethylbenzoate
CID 22089451
(3-fluoro-4-octoxyphenyl) 4-ethoxybenzoate
CID 54114159
(4-ethylphenyl) 4-chlorobenzoate
CID 695931
[3-fluoro-4-(5-pentylthiophen-2-yl)phenyl] (E)-oct-2-enoate
CID 23432207
(3-fluoro-4-hexoxyphenyl) 4-hexoxybenzoate
CID 54470472
(3-fluoro-4-octoxyphenyl) 4-decoxybenzoate;(3-fluoro-4-octoxyphenyl) 4-undecoxybenzoate
CID 88595179

Frequently Asked Questions

What is the IUPAC name of (4-chloro-3-fluorophenyl) 4-[(E)-hept-2-enoyl]oxybenzoate?
The IUPAC name of (4-chloro-3-fluorophenyl) 4-[(E)-hept-2-enoyl]oxybenzoate (CID 18993850) is (4-chloro-3-fluorophenyl) 4-[(E)-hept-2-enoyl]oxybenzoate.
What is the SMILES notation for (4-chloro-3-fluorophenyl) 4-[(E)-hept-2-enoyl]oxybenzoate?
The canonical SMILES for (4-chloro-3-fluorophenyl) 4-[(E)-hept-2-enoyl]oxybenzoate is CCCC/C=C/C(=O)Oc1ccc(C(=O)Oc2ccc(Cl)c(F)c2)cc1.
What is the InChIKey of (4-chloro-3-fluorophenyl) 4-[(E)-hept-2-enoyl]oxybenzoate?
The InChIKey is YAHKWOZCZMWZCL-AATRIKPKSA-N. The full InChI is InChI=1S/C20H18ClFO4/c1-2-3-4-5-6-19(23)25-15-9-7-14(8-10-15)20(24)26-16-11-12-17(21)18(22)13-16/h5-13H,2-4H2,1H3/b6-5+.
What are the key properties of (4-chloro-3-fluorophenyl) 4-[(E)-hept-2-enoyl]oxybenzoate?
(4-chloro-3-fluorophenyl) 4-[(E)-hept-2-enoyl]oxybenzoate has a molecular weight of 376.81 g/mol, XLogP of 5.35, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-3-fluorophenyl) 4-[(E)-hept-2-enoyl]oxybenzoate is sourced from PubChem (CID 18993850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).