2-chloro-4-[3-[(4-methylphenyl)carbamoylamino]-4-[2-(trifluoromethyl)phenoxy]phenyl]benzoic acid

C28H20ClF3N2O4 — CID 121332644

IUPAC2-chloro-4-[3-[(4-methylphenyl)carbamoylamino]-4-[2-(trifluoromethyl)phenoxy]phenyl]benzoic acid
SMILESCc1ccc(NC(=O)Nc2cc(-c3ccc(C(=O)O)c(Cl)c3)ccc2Oc2ccccc2C(F)(F)F)cc1
InChIInChI=1S/C28H20ClF3N2O4/c1-16-6-10-19(11-7-16)33-27(37)34-23-15-18(17-8-12-20(26(35)36)22(29)14-17)9-13-25(23)38-24-5-3-2-4-21(24)28(30,31)32/h2-15H,1H3,(H,35,36)(H2,33,34,37)
InChIKeyFMOVHAJQVJGQCR-UHFFFAOYSA-N
MW540.93 g/mol
LogP8.47
Rot. Bonds6

About 2-chloro-4-[3-[(4-methylphenyl)carbamoylamino]-4-[2-(trifluoromethyl)phenoxy]phenyl]benzoic acid

2-chloro-4-[3-[(4-methylphenyl)carbamoylamino]-4-[2-(trifluoromethyl)phenoxy]phenyl]benzoic acid (PubChem CID 121332644) has the molecular formula C28H20ClF3N2O4 and a molecular weight of 540.93 g/mol. Its IUPAC name is 2-chloro-4-[3-[(4-methylphenyl)carbamoylamino]-4-[2-(trifluoromethyl)phenoxy]phenyl]benzoic acid.

Molecular Properties

Compound Name2-chloro-4-[3-[(4-methylphenyl)carbamoylamino]-4-[2-(trifluoromethyl)phenoxy]phenyl]benzoic acid
PubChem CID121332644
Molecular FormulaC28H20ClF3N2O4
Molecular Weight540.93 g/mol
Exact Mass540.11
IUPAC Name2-chloro-4-[3-[(4-methylphenyl)carbamoylamino]-4-[2-(trifluoromethyl)phenoxy]phenyl]benzoic acid
SMILESCc1ccc(NC(=O)Nc2cc(-c3ccc(C(=O)O)c(Cl)c3)ccc2Oc2ccccc2C(F)(F)F)cc1
InChIInChI=1S/C28H20ClF3N2O4/c1-16-6-10-19(11-7-16)33-27(37)34-23-15-18(17-8-12-20(26(35)36)22(29)14-17)9-13-25(23)38-24-5-3-2-4-21(24)28(30,31)32/h2-15H,1H3,(H,35,36)(H2,33,34,37)
InChIKeyFMOVHAJQVJGQCR-UHFFFAOYSA-N
XLogP8.47
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.93
LogP ≤ 58.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-[4-(2-tert-butylphenoxy)-3-[(4-methylphenyl)carbamoylamino]phenyl]benzoic acid
CID 121332661
4-[4-(2-tert-butylphenoxy)-3-[(3-methylphenyl)carbamoylamino]phenyl]-2-methoxybenzoic acid
CID 121332744
5-[3-[(2-chlorophenyl)carbamoylamino]-4-(2,3-dimethylphenoxy)phenyl]-2-methoxybenzoic acid
CID 121332658
3-[4-(2-tert-butylphenoxy)-3-[(3-methylphenyl)carbamoylamino]phenyl]benzoic acid
CID 121332700
2-[2-[(4-bromophenyl)carbamoylamino]-4-(trifluoromethyl)phenoxy]benzoic acid
CID 15291672
2-[4-[1-(4-chlorophenyl)-4,4,4-trifluorobutoxy]-3-[(4-methylphenyl)carbamoylamino]phenyl]-4-fluorobenzoic acid
CID 121339558
3-[3-[(4-fluorophenyl)carbamoylamino]-4-phenoxyphenyl]benzoic acid
CID 121332733
1-(4-chlorophenyl)-3-[2-(trifluoromethyl)phenyl]urea
CID 727784
N-[2-chloro-6-(trifluoromethyl)phenyl]-4-[4-[(2-methoxy-5-methylphenyl)carbamoylamino]phenyl]piperazine-1-carboxamide
CID 91192403
5-bromo-2-[2-(trifluoromethyl)phenoxy]benzoic acid
CID 114896080
5-borono-2-chlorobenzoic acid;N-[5-bromo-2-(2-tert-butylphenoxy)phenyl]-2-(4-methylphenyl)acetamide;5-[4-(2-tert-butylphenoxy)-3-[[2-(4-methylphenyl)acetyl]amino]phenyl]-2-chlorobenzoic acid
CID 161382820
2-methoxy-5-[3-[(2-methylphenyl)carbamoylamino]-4-(2-propan-2-ylphenoxy)phenyl]benzoic acid
CID 121332686

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[3-[(4-methylphenyl)carbamoylamino]-4-[2-(trifluoromethyl)phenoxy]phenyl]benzoic acid?
The IUPAC name of 2-chloro-4-[3-[(4-methylphenyl)carbamoylamino]-4-[2-(trifluoromethyl)phenoxy]phenyl]benzoic acid (CID 121332644) is 2-chloro-4-[3-[(4-methylphenyl)carbamoylamino]-4-[2-(trifluoromethyl)phenoxy]phenyl]benzoic acid.
What is the SMILES notation for 2-chloro-4-[3-[(4-methylphenyl)carbamoylamino]-4-[2-(trifluoromethyl)phenoxy]phenyl]benzoic acid?
The canonical SMILES for 2-chloro-4-[3-[(4-methylphenyl)carbamoylamino]-4-[2-(trifluoromethyl)phenoxy]phenyl]benzoic acid is Cc1ccc(NC(=O)Nc2cc(-c3ccc(C(=O)O)c(Cl)c3)ccc2Oc2ccccc2C(F)(F)F)cc1.
What is the InChIKey of 2-chloro-4-[3-[(4-methylphenyl)carbamoylamino]-4-[2-(trifluoromethyl)phenoxy]phenyl]benzoic acid?
The InChIKey is FMOVHAJQVJGQCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20ClF3N2O4/c1-16-6-10-19(11-7-16)33-27(37)34-23-15-18(17-8-12-20(26(35)36)22(29)14-17)9-13-25(23)38-24-5-3-2-4-21(24)28(30,31)32/h2-15H,1H3,(H,35,36)(H2,33,34,37).
What are the key properties of 2-chloro-4-[3-[(4-methylphenyl)carbamoylamino]-4-[2-(trifluoromethyl)phenoxy]phenyl]benzoic acid?
2-chloro-4-[3-[(4-methylphenyl)carbamoylamino]-4-[2-(trifluoromethyl)phenoxy]phenyl]benzoic acid has a molecular weight of 540.93 g/mol, XLogP of 8.47, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[3-[(4-methylphenyl)carbamoylamino]-4-[2-(trifluoromethyl)phenoxy]phenyl]benzoic acid is sourced from PubChem (CID 121332644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).