methyl 2-chloro-4-fluorobenzoate;methyl 2-chloro-4-phenoxybenzoate;phenol

C28H23Cl2FO6 — CID 157480353

IUPACmethyl 2-chloro-4-fluorobenzoate;methyl 2-chloro-4-phenoxybenzoate;phenol
SMILESCOC(=O)c1ccc(F)cc1Cl.COC(=O)c1ccc(Oc2ccccc2)cc1Cl.Oc1ccccc1
InChIInChI=1S/C14H11ClO3.C8H6ClFO2.C6H6O/c1-17-14(16)12-8-7-11(9-13(12)15)18-10-5-3-2-4-6-10;1-12-8(11)6-3-2-5(10)4-7(6)9;7-6-4-2-1-3-5-6/h2-9H,1H3;2-4H,1H3;1-5,7H
InChIKeyBWBZKVTVRUECCP-UHFFFAOYSA-N
MW545.39 g/mol
LogP7.58
Rot. Bonds4

About methyl 2-chloro-4-fluorobenzoate;methyl 2-chloro-4-phenoxybenzoate;phenol

methyl 2-chloro-4-fluorobenzoate;methyl 2-chloro-4-phenoxybenzoate;phenol (PubChem CID 157480353) has the molecular formula C28H23Cl2FO6 and a molecular weight of 545.39 g/mol. Its IUPAC name is methyl 2-chloro-4-fluorobenzoate;methyl 2-chloro-4-phenoxybenzoate;phenol.

Molecular Properties

Compound Namemethyl 2-chloro-4-fluorobenzoate;methyl 2-chloro-4-phenoxybenzoate;phenol
PubChem CID157480353
Molecular FormulaC28H23Cl2FO6
Molecular Weight545.39 g/mol
Exact Mass544.09
IUPAC Namemethyl 2-chloro-4-fluorobenzoate;methyl 2-chloro-4-phenoxybenzoate;phenol
SMILESCOC(=O)c1ccc(F)cc1Cl.COC(=O)c1ccc(Oc2ccccc2)cc1Cl.Oc1ccccc1
InChIInChI=1S/C14H11ClO3.C8H6ClFO2.C6H6O/c1-17-14(16)12-8-7-11(9-13(12)15)18-10-5-3-2-4-6-10;1-12-8(11)6-3-2-5(10)4-7(6)9;7-6-4-2-1-3-5-6/h2-9H,1H3;2-4H,1H3;1-5,7H
InChIKeyBWBZKVTVRUECCP-UHFFFAOYSA-N
XLogP7.58
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.39
LogP ≤ 57.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 2-chloro-4-fluorobenzoate;methyl 2-chloro-4-phenoxybenzoate;phenol 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

methyl 2-[(2-chloro-4-fluorobenzoyl)amino]benzoate
CID 17418027
2-methoxycarbonyl-4-phenoxybenzoic acid
CID 142601044
2-chloro-4-[3-(4-fluorophenoxy)phenoxy]benzamide
CID 141362722
methyl 2-ethyl-4-phenoxybenzoate
CID 154641333
methyl 2-methoxy-5-phenoxybenzoate
CID 82552164
methyl 2-ethenyl-4-phenoxybenzoate
CID 154641334
methyl 2-chloro-4-(2-fluorophenyl)benzoate
CID 75488279
methyl 2-[N-acetyl-4-(3-phenylmethoxyphenoxy)anilino]-4-fluorobenzoate
CID 70258261
methyl 4-(2-chloro-4-fluorobenzoyl)benzoate
CID 175059139
(2,4-difluorophenyl)-(4-phenoxyphenyl)methanone
CID 146007872
methyl 4-phenoxy-2-(propan-2-ylamino)benzoate
CID 72725192
methyl 2-chloro-4-(3-fluoro-5-hydroxyphenyl)benzoate
CID 53219725

Frequently Asked Questions

What is the IUPAC name of methyl 2-chloro-4-fluorobenzoate;methyl 2-chloro-4-phenoxybenzoate;phenol?
The IUPAC name of methyl 2-chloro-4-fluorobenzoate;methyl 2-chloro-4-phenoxybenzoate;phenol (CID 157480353) is methyl 2-chloro-4-fluorobenzoate;methyl 2-chloro-4-phenoxybenzoate;phenol.
What is the SMILES notation for methyl 2-chloro-4-fluorobenzoate;methyl 2-chloro-4-phenoxybenzoate;phenol?
The canonical SMILES for methyl 2-chloro-4-fluorobenzoate;methyl 2-chloro-4-phenoxybenzoate;phenol is COC(=O)c1ccc(F)cc1Cl.COC(=O)c1ccc(Oc2ccccc2)cc1Cl.Oc1ccccc1.
What is the InChIKey of methyl 2-chloro-4-fluorobenzoate;methyl 2-chloro-4-phenoxybenzoate;phenol?
The InChIKey is BWBZKVTVRUECCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClO3.C8H6ClFO2.C6H6O/c1-17-14(16)12-8-7-11(9-13(12)15)18-10-5-3-2-4-6-10;1-12-8(11)6-3-2-5(10)4-7(6)9;7-6-4-2-1-3-5-6/h2-9H,1H3;2-4H,1H3;1-5,7H.
What are the key properties of methyl 2-chloro-4-fluorobenzoate;methyl 2-chloro-4-phenoxybenzoate;phenol?
methyl 2-chloro-4-fluorobenzoate;methyl 2-chloro-4-phenoxybenzoate;phenol has a molecular weight of 545.39 g/mol, XLogP of 7.58, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-chloro-4-fluorobenzoate;methyl 2-chloro-4-phenoxybenzoate;phenol is sourced from PubChem (CID 157480353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).