3-[3-[(4-fluorophenyl)carbamoylamino]-4-phenoxyphenyl]benzoic acid

C26H19FN2O4 — CID 121332733

IUPAC3-[3-[(4-fluorophenyl)carbamoylamino]-4-phenoxyphenyl]benzoic acid
SMILESO=C(Nc1ccc(F)cc1)Nc1cc(-c2cccc(C(=O)O)c2)ccc1Oc1ccccc1
InChIInChI=1S/C26H19FN2O4/c27-20-10-12-21(13-11-20)28-26(32)29-23-16-18(17-5-4-6-19(15-17)25(30)31)9-14-24(23)33-22-7-2-1-3-8-22/h1-16H,(H,30,31)(H2,28,29,32)
InChIKeySWAZYKVJWOJHDJ-UHFFFAOYSA-N
MW442.45 g/mol
LogP6.63
Rot. Bonds6

About 3-[3-[(4-fluorophenyl)carbamoylamino]-4-phenoxyphenyl]benzoic acid

3-[3-[(4-fluorophenyl)carbamoylamino]-4-phenoxyphenyl]benzoic acid (PubChem CID 121332733) has the molecular formula C26H19FN2O4 and a molecular weight of 442.45 g/mol. Its IUPAC name is 3-[3-[(4-fluorophenyl)carbamoylamino]-4-phenoxyphenyl]benzoic acid.

Molecular Properties

Compound Name3-[3-[(4-fluorophenyl)carbamoylamino]-4-phenoxyphenyl]benzoic acid
PubChem CID121332733
Molecular FormulaC26H19FN2O4
Molecular Weight442.45 g/mol
Exact Mass442.13
IUPAC Name3-[3-[(4-fluorophenyl)carbamoylamino]-4-phenoxyphenyl]benzoic acid
SMILESO=C(Nc1ccc(F)cc1)Nc1cc(-c2cccc(C(=O)O)c2)ccc1Oc1ccccc1
InChIInChI=1S/C26H19FN2O4/c27-20-10-12-21(13-11-20)28-26(32)29-23-16-18(17-5-4-6-19(15-17)25(30)31)9-14-24(23)33-22-7-2-1-3-8-22/h1-16H,(H,30,31)(H2,28,29,32)
InChIKeySWAZYKVJWOJHDJ-UHFFFAOYSA-N
XLogP6.63
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.45
LogP ≤ 56.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-fluorophenyl)-3-(2-phenoxyphenyl)urea
CID 971524
3-[4-(2-tert-butylphenoxy)-3-[(4-methylphenyl)carbamoylamino]phenyl]benzoic acid
CID 121332661
3-[4-(2-tert-butylphenoxy)-3-[(3-methylphenyl)carbamoylamino]phenyl]benzoic acid
CID 121332700
1-(4-fluorophenyl)-3-[4-[(3-phenyl-4-pyridinyl)oxy]phenyl]urea
CID 22936728
1-(2,4-difluorophenyl)-3-(2-phenoxyphenyl)urea
CID 108992692
N-(4-phenoxyphenyl)-3-phenylbenzamide
CID 117089120
2-chloro-4-[3-[(4-methylphenyl)carbamoylamino]-4-[2-(trifluoromethyl)phenoxy]phenyl]benzoic acid
CID 121332644
3-[2-(4-fluoroanilino)-2-oxoethoxy]benzoic acid
CID 900818
3-[(2,4-difluorophenyl)carbamoylamino]benzoic acid
CID 6464794
1-(3-methoxy-4-phenoxyphenyl)-3-(3-methoxyphenyl)urea
CID 139434076
1-(4-fluorophenyl)-3-[4-[(2-phenyl-4-pyridinyl)oxy]phenyl]urea;4-[(2-phenyl-4-pyridinyl)oxy]aniline
CID 158881866
2-phenoxy-N-(4-phenylphenyl)benzamide
CID 7926007

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(4-fluorophenyl)carbamoylamino]-4-phenoxyphenyl]benzoic acid?
The IUPAC name of 3-[3-[(4-fluorophenyl)carbamoylamino]-4-phenoxyphenyl]benzoic acid (CID 121332733) is 3-[3-[(4-fluorophenyl)carbamoylamino]-4-phenoxyphenyl]benzoic acid.
What is the SMILES notation for 3-[3-[(4-fluorophenyl)carbamoylamino]-4-phenoxyphenyl]benzoic acid?
The canonical SMILES for 3-[3-[(4-fluorophenyl)carbamoylamino]-4-phenoxyphenyl]benzoic acid is O=C(Nc1ccc(F)cc1)Nc1cc(-c2cccc(C(=O)O)c2)ccc1Oc1ccccc1.
What is the InChIKey of 3-[3-[(4-fluorophenyl)carbamoylamino]-4-phenoxyphenyl]benzoic acid?
The InChIKey is SWAZYKVJWOJHDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19FN2O4/c27-20-10-12-21(13-11-20)28-26(32)29-23-16-18(17-5-4-6-19(15-17)25(30)31)9-14-24(23)33-22-7-2-1-3-8-22/h1-16H,(H,30,31)(H2,28,29,32).
What are the key properties of 3-[3-[(4-fluorophenyl)carbamoylamino]-4-phenoxyphenyl]benzoic acid?
3-[3-[(4-fluorophenyl)carbamoylamino]-4-phenoxyphenyl]benzoic acid has a molecular weight of 442.45 g/mol, XLogP of 6.63, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(4-fluorophenyl)carbamoylamino]-4-phenoxyphenyl]benzoic acid is sourced from PubChem (CID 121332733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).