chloroform;methyl 4-[2-[2,3-difluoro-4-[2-(4-methoxycarbonylphenyl)ethynyl]phenyl]ethynyl]benzoate

C27H17Cl3F2O4 — CID 139125287

IUPACchloroform;methyl 4-[2-[2,3-difluoro-4-[2-(4-methoxycarbonylphenyl)ethynyl]phenyl]ethynyl]benzoate
SMILESCOC(=O)c1ccc(C#Cc2ccc(C#Cc3ccc(C(=O)OC)cc3)c(F)c2F)cc1.ClC(Cl)Cl
InChIInChI=1S/C26H16F2O4.CHCl3/c1-31-25(29)21-11-5-17(6-12-21)3-9-19-15-16-20(24(28)23(19)27)10-4-18-7-13-22(14-8-18)26(30)32-2;2-1(3)4/h5-8,11-16H,1-2H3;1H
InChIKeyDNIQZDUAJQHMCC-UHFFFAOYSA-N
MW549.78 g/mol
LogP6.32
Rot. Bonds2

About chloroform;methyl 4-[2-[2,3-difluoro-4-[2-(4-methoxycarbonylphenyl)ethynyl]phenyl]ethynyl]benzoate

chloroform;methyl 4-[2-[2,3-difluoro-4-[2-(4-methoxycarbonylphenyl)ethynyl]phenyl]ethynyl]benzoate (PubChem CID 139125287) has the molecular formula C27H17Cl3F2O4 and a molecular weight of 549.78 g/mol. Its IUPAC name is chloroform;methyl 4-[2-[2,3-difluoro-4-[2-(4-methoxycarbonylphenyl)ethynyl]phenyl]ethynyl]benzoate.

Molecular Properties

Compound Namechloroform;methyl 4-[2-[2,3-difluoro-4-[2-(4-methoxycarbonylphenyl)ethynyl]phenyl]ethynyl]benzoate
PubChem CID139125287
Molecular FormulaC27H17Cl3F2O4
Molecular Weight549.78 g/mol
Exact Mass548.02
IUPAC Namechloroform;methyl 4-[2-[2,3-difluoro-4-[2-(4-methoxycarbonylphenyl)ethynyl]phenyl]ethynyl]benzoate
SMILESCOC(=O)c1ccc(C#Cc2ccc(C#Cc3ccc(C(=O)OC)cc3)c(F)c2F)cc1.ClC(Cl)Cl
InChIInChI=1S/C26H16F2O4.CHCl3/c1-31-25(29)21-11-5-17(6-12-21)3-9-19-15-16-20(24(28)23(19)27)10-4-18-7-13-22(14-8-18)26(30)32-2;2-1(3)4/h5-8,11-16H,1-2H3;1H
InChIKeyDNIQZDUAJQHMCC-UHFFFAOYSA-N
XLogP6.32
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.78
LogP ≤ 56.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze chloroform;methyl 4-[2-[2,3-difluoro-4-[2-(4-methoxycarbonylphenyl)ethynyl]phenyl]ethynyl]benzoate 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 4-[2-[3,5-bis[2-(4-methoxycarbonylphenyl)ethynyl]phenyl]ethynyl]benzoate
CID 67068299
methyl 4-(3-hydroxybut-1-ynyl)benzoate
CID 23006394
methyl 4-[2-[4,5-dimethoxy-2-[2-(4-methoxyphenyl)ethynyl]phenyl]ethynyl]benzoate
CID 170457022
methyl 3-methyl-4-(2-phenylethynyl)benzoate
CID 122226326
methyl 4-[2-[2-(3-bromoprop-1-ynyl)phenyl]ethynyl]benzoate
CID 170457195
methyl 4-buta-1,3-diynylbenzoate
CID 15492919
methyl 4-(2-bromoethynyl)benzoate;propan-2-one
CID 153322482
sodium;hydride;methyl 4-fluorobenzoate
CID 174143193
methyl 4-[5-fluoro-3-phenyl-2-(2-phenylethynyl)phenyl]benzoate
CID 102492554
methyl 4-[2-tri(propan-2-yl)silylethynyl]benzoate
CID 162416896
methyl 4-[2-(2-formamidophenyl)ethynyl]benzoate
CID 44521601
[4-[2-(2,3-difluoro-4-propoxyphenyl)ethynyl]phenyl] 4-fluorobenzoate
CID 101068820

Frequently Asked Questions

What is the IUPAC name of chloroform;methyl 4-[2-[2,3-difluoro-4-[2-(4-methoxycarbonylphenyl)ethynyl]phenyl]ethynyl]benzoate?
The IUPAC name of chloroform;methyl 4-[2-[2,3-difluoro-4-[2-(4-methoxycarbonylphenyl)ethynyl]phenyl]ethynyl]benzoate (CID 139125287) is chloroform;methyl 4-[2-[2,3-difluoro-4-[2-(4-methoxycarbonylphenyl)ethynyl]phenyl]ethynyl]benzoate.
What is the SMILES notation for chloroform;methyl 4-[2-[2,3-difluoro-4-[2-(4-methoxycarbonylphenyl)ethynyl]phenyl]ethynyl]benzoate?
The canonical SMILES for chloroform;methyl 4-[2-[2,3-difluoro-4-[2-(4-methoxycarbonylphenyl)ethynyl]phenyl]ethynyl]benzoate is COC(=O)c1ccc(C#Cc2ccc(C#Cc3ccc(C(=O)OC)cc3)c(F)c2F)cc1.ClC(Cl)Cl.
What is the InChIKey of chloroform;methyl 4-[2-[2,3-difluoro-4-[2-(4-methoxycarbonylphenyl)ethynyl]phenyl]ethynyl]benzoate?
The InChIKey is DNIQZDUAJQHMCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H16F2O4.CHCl3/c1-31-25(29)21-11-5-17(6-12-21)3-9-19-15-16-20(24(28)23(19)27)10-4-18-7-13-22(14-8-18)26(30)32-2;2-1(3)4/h5-8,11-16H,1-2H3;1H.
What are the key properties of chloroform;methyl 4-[2-[2,3-difluoro-4-[2-(4-methoxycarbonylphenyl)ethynyl]phenyl]ethynyl]benzoate?
chloroform;methyl 4-[2-[2,3-difluoro-4-[2-(4-methoxycarbonylphenyl)ethynyl]phenyl]ethynyl]benzoate has a molecular weight of 549.78 g/mol, XLogP of 6.32, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for chloroform;methyl 4-[2-[2,3-difluoro-4-[2-(4-methoxycarbonylphenyl)ethynyl]phenyl]ethynyl]benzoate is sourced from PubChem (CID 139125287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).