2-[[2-chloro-4-(3-ethoxyphenyl)-6-fluorophenyl]carbamoyl]benzoic acid;4,5-dichloro-2-[[2-chloro-4-(3-ethoxyphenyl)-6-fluorophenyl]carbamoyl]benzoic acid

C44H32Cl4F2N2O8 — CID 158060070

IUPAC2-[[2-chloro-4-(3-ethoxyphenyl)-6-fluorophenyl]carbamoyl]benzoic acid;4,5-dichloro-2-[[2-chloro-4-(3-ethoxyphenyl)-6-fluorophenyl]carbamoyl]benzoic acid
SMILESCCOc1cccc(-c2cc(F)c(NC(=O)c3cc(Cl)c(Cl)cc3C(=O)O)c(Cl)c2)c1.CCOc1cccc(-c2cc(F)c(NC(=O)c3ccccc3C(=O)O)c(Cl)c2)c1
InChIInChI=1S/C22H15Cl3FNO4.C22H17ClFNO4/c1-2-31-13-5-3-4-11(6-13)12-7-18(25)20(19(26)8-12)27-21(28)14-9-16(23)17(24)10-15(14)22(29)30;1-2-29-15-7-5-6-13(10-15)14-11-18(23)20(19(24)12-14)25-21(26)16-8-3-4-9-17(16)22(27)28/h3-10H,2H2,1H3,(H,27,28)(H,29,30);3-12H,2H2,1H3,(H,25,26)(H,27,28)
InChIKeyFKNKMFFFTPDWEG-UHFFFAOYSA-N
MW896.55 g/mol
LogP12.30
Rot. Bonds12

About 2-[[2-chloro-4-(3-ethoxyphenyl)-6-fluorophenyl]carbamoyl]benzoic acid;4,5-dichloro-2-[[2-chloro-4-(3-ethoxyphenyl)-6-fluorophenyl]carbamoyl]benzoic acid

2-[[2-chloro-4-(3-ethoxyphenyl)-6-fluorophenyl]carbamoyl]benzoic acid;4,5-dichloro-2-[[2-chloro-4-(3-ethoxyphenyl)-6-fluorophenyl]carbamoyl]benzoic acid (PubChem CID 158060070) has the molecular formula C44H32Cl4F2N2O8 and a molecular weight of 896.55 g/mol. Its IUPAC name is 2-[[2-chloro-4-(3-ethoxyphenyl)-6-fluorophenyl]carbamoyl]benzoic acid;4,5-dichloro-2-[[2-chloro-4-(3-ethoxyphenyl)-6-fluorophenyl]carbamoyl]benzoic acid.

Molecular Properties

Compound Name2-[[2-chloro-4-(3-ethoxyphenyl)-6-fluorophenyl]carbamoyl]benzoic acid;4,5-dichloro-2-[[2-chloro-4-(3-ethoxyphenyl)-6-fluorophenyl]carbamoyl]benzoic acid
PubChem CID158060070
Molecular FormulaC44H32Cl4F2N2O8
Molecular Weight896.55 g/mol
Exact Mass894.09
IUPAC Name2-[[2-chloro-4-(3-ethoxyphenyl)-6-fluorophenyl]carbamoyl]benzoic acid;4,5-dichloro-2-[[2-chloro-4-(3-ethoxyphenyl)-6-fluorophenyl]carbamoyl]benzoic acid
SMILESCCOc1cccc(-c2cc(F)c(NC(=O)c3cc(Cl)c(Cl)cc3C(=O)O)c(Cl)c2)c1.CCOc1cccc(-c2cc(F)c(NC(=O)c3ccccc3C(=O)O)c(Cl)c2)c1
InChIInChI=1S/C22H15Cl3FNO4.C22H17ClFNO4/c1-2-31-13-5-3-4-11(6-13)12-7-18(25)20(19(26)8-12)27-21(28)14-9-16(23)17(24)10-15(14)22(29)30;1-2-29-15-7-5-6-13(10-15)14-11-18(23)20(19(24)12-14)25-21(26)16-8-3-4-9-17(16)22(27)28/h3-10H,2H2,1H3,(H,27,28)(H,29,30);3-12H,2H2,1H3,(H,25,26)(H,27,28)
InChIKeyFKNKMFFFTPDWEG-UHFFFAOYSA-N
XLogP12.30
TPSA151.26 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500896.55
LogP ≤ 512.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 2-[[2-chloro-4-(3-ethoxyphenyl)-6-fluorophenyl]carbamoyl]benzoic acid;4,5-dichloro-2-[[2-chloro-4-(3-ethoxyphenyl)-6-fluorophenyl]carbamoyl]benzoic acid with MolForge

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Related Compounds

2-[[2-chloro-6-fluoro-4-[3-(2-methylpropoxy)phenyl]phenyl]carbamoyl]benzoic acid;2-[[2,6-dichloro-4-(2-chlorophenyl)phenyl]carbamoyl]benzoic acid;2-[[2,6-difluoro-4-(2-fluorophenyl)phenyl]carbamoyl]benzoic acid
CID 159257354
4,5-dichloro-2-[[2-chloro-4-(2-chlorophenyl)-6-fluorophenyl]carbamoyl]benzoic acid
CID 54590862
2-[4-(3-ethoxyphenyl)-2,6-difluoroanilino]pyridine-3-carboxylic acid
CID 24986825
2-[(3-ethoxyphenyl)carbamoyl]benzoic acid
CID 17098079
2-[(2,6-dichloro-4-fluorophenyl)carbamoyl]benzoic acid
CID 83078029
2-[[2,6-difluoro-4-(3-fluoro-5-methoxyphenyl)phenyl]carbamoyl]benzoic acid;2-[[4-(3,4-dimethoxyphenyl)-2,6-difluorophenyl]carbamoyl]benzoic acid
CID 159110661
2-[[2-chloro-4-(3-ethoxyphenyl)phenyl]methyl]pyridine-3-carboxylic acid
CID 162176572
4-chloro-N-(3-ethoxyphenyl)-2-fluorobenzamide
CID 47311708
3-(3-ethoxyphenyl)-2-methylbenzoic acid
CID 53226301
4-(3-ethoxyphenyl)-2-nitrobenzoic acid
CID 53226326
2-chloro-5-[(3-ethoxybenzoyl)amino]benzoic acid
CID 28672085
2-[[2,6-difluoro-4-[3-(1,1,2,2,2-pentadeuterioethoxy)phenyl]phenyl]carbamoyl]cyclopentene-1-carboxylic acid
CID 171736182

Frequently Asked Questions

What is the IUPAC name of 2-[[2-chloro-4-(3-ethoxyphenyl)-6-fluorophenyl]carbamoyl]benzoic acid;4,5-dichloro-2-[[2-chloro-4-(3-ethoxyphenyl)-6-fluorophenyl]carbamoyl]benzoic acid?
The IUPAC name of 2-[[2-chloro-4-(3-ethoxyphenyl)-6-fluorophenyl]carbamoyl]benzoic acid;4,5-dichloro-2-[[2-chloro-4-(3-ethoxyphenyl)-6-fluorophenyl]carbamoyl]benzoic acid (CID 158060070) is 2-[[2-chloro-4-(3-ethoxyphenyl)-6-fluorophenyl]carbamoyl]benzoic acid;4,5-dichloro-2-[[2-chloro-4-(3-ethoxyphenyl)-6-fluorophenyl]carbamoyl]benzoic acid.
What is the SMILES notation for 2-[[2-chloro-4-(3-ethoxyphenyl)-6-fluorophenyl]carbamoyl]benzoic acid;4,5-dichloro-2-[[2-chloro-4-(3-ethoxyphenyl)-6-fluorophenyl]carbamoyl]benzoic acid?
The canonical SMILES for 2-[[2-chloro-4-(3-ethoxyphenyl)-6-fluorophenyl]carbamoyl]benzoic acid;4,5-dichloro-2-[[2-chloro-4-(3-ethoxyphenyl)-6-fluorophenyl]carbamoyl]benzoic acid is CCOc1cccc(-c2cc(F)c(NC(=O)c3cc(Cl)c(Cl)cc3C(=O)O)c(Cl)c2)c1.CCOc1cccc(-c2cc(F)c(NC(=O)c3ccccc3C(=O)O)c(Cl)c2)c1.
What is the InChIKey of 2-[[2-chloro-4-(3-ethoxyphenyl)-6-fluorophenyl]carbamoyl]benzoic acid;4,5-dichloro-2-[[2-chloro-4-(3-ethoxyphenyl)-6-fluorophenyl]carbamoyl]benzoic acid?
The InChIKey is FKNKMFFFTPDWEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15Cl3FNO4.C22H17ClFNO4/c1-2-31-13-5-3-4-11(6-13)12-7-18(25)20(19(26)8-12)27-21(28)14-9-16(23)17(24)10-15(14)22(29)30;1-2-29-15-7-5-6-13(10-15)14-11-18(23)20(19(24)12-14)25-21(26)16-8-3-4-9-17(16)22(27)28/h3-10H,2H2,1H3,(H,27,28)(H,29,30);3-12H,2H2,1H3,(H,25,26)(H,27,28).
What are the key properties of 2-[[2-chloro-4-(3-ethoxyphenyl)-6-fluorophenyl]carbamoyl]benzoic acid;4,5-dichloro-2-[[2-chloro-4-(3-ethoxyphenyl)-6-fluorophenyl]carbamoyl]benzoic acid?
2-[[2-chloro-4-(3-ethoxyphenyl)-6-fluorophenyl]carbamoyl]benzoic acid;4,5-dichloro-2-[[2-chloro-4-(3-ethoxyphenyl)-6-fluorophenyl]carbamoyl]benzoic acid has a molecular weight of 896.55 g/mol, XLogP of 12.30, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-chloro-4-(3-ethoxyphenyl)-6-fluorophenyl]carbamoyl]benzoic acid;4,5-dichloro-2-[[2-chloro-4-(3-ethoxyphenyl)-6-fluorophenyl]carbamoyl]benzoic acid is sourced from PubChem (CID 158060070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).