4-[[1-(4-chlorophenyl)-3-hydroxy-3-(4-hydroxyphenyl)propyl]amino]benzoic acid

C22H20ClNO4 — CID 141204468

IUPAC4-[[1-(4-chlorophenyl)-3-hydroxy-3-(4-hydroxyphenyl)propyl]amino]benzoic acid
SMILESO=C(O)c1ccc(NC(CC(O)c2ccc(O)cc2)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C22H20ClNO4/c23-17-7-1-14(2-8-17)20(13-21(26)15-5-11-19(25)12-6-15)24-18-9-3-16(4-10-18)22(27)28/h1-12,20-21,24-26H,13H2,(H,27,28)
InChIKeyIKBWVYVHOHTHLW-UHFFFAOYSA-N
MW397.86 g/mol
LogP5.02
Rot. Bonds7

About 4-[[1-(4-chlorophenyl)-3-hydroxy-3-(4-hydroxyphenyl)propyl]amino]benzoic acid

4-[[1-(4-chlorophenyl)-3-hydroxy-3-(4-hydroxyphenyl)propyl]amino]benzoic acid (PubChem CID 141204468) has the molecular formula C22H20ClNO4 and a molecular weight of 397.86 g/mol. Its IUPAC name is 4-[[1-(4-chlorophenyl)-3-hydroxy-3-(4-hydroxyphenyl)propyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[1-(4-chlorophenyl)-3-hydroxy-3-(4-hydroxyphenyl)propyl]amino]benzoic acid
PubChem CID141204468
Molecular FormulaC22H20ClNO4
Molecular Weight397.86 g/mol
Exact Mass397.11
IUPAC Name4-[[1-(4-chlorophenyl)-3-hydroxy-3-(4-hydroxyphenyl)propyl]amino]benzoic acid
SMILESO=C(O)c1ccc(NC(CC(O)c2ccc(O)cc2)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C22H20ClNO4/c23-17-7-1-14(2-8-17)20(13-21(26)15-5-11-19(25)12-6-15)24-18-9-3-16(4-10-18)22(27)28/h1-12,20-21,24-26H,13H2,(H,27,28)
InChIKeyIKBWVYVHOHTHLW-UHFFFAOYSA-N
XLogP5.02
TPSA89.79 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.86
LogP ≤ 55.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

(1S,3R)-3-(4-chloroanilino)-1,3-diphenylpropan-1-ol
CID 129396698
3-(4-bromoanilino)-3-(4-chlorophenyl)-1-phenylpropan-1-ol
CID 132593923
1-(4-chlorophenyl)-3-(4-ethylanilino)-3-phenylpropan-1-ol
CID 132590791
1-(4-chlorophenyl)-3-(4-nitroanilino)-3-phenylpropan-1-ol
CID 24865344
3-(4-bromophenyl)-1-(4-chlorophenyl)-3-(4-fluoroanilino)propan-1-ol
CID 132590804
1,3-bis(4-chlorophenyl)propane-1,3-diol;bis(4-ethylbenzoic acid)
CID 66728211
3-(3-chloroanilino)-1,3-bis(4-chlorophenyl)propan-1-ol
CID 132590818
3-(4-bromophenyl)-1-(4-chlorophenyl)-3-(4-nitroanilino)propan-1-ol
CID 132590823
4-chloro-N-[(1R,3S)-3-hydroxy-1,3-diphenylpropyl]benzamide
CID 11024937
3-(4-chloroanilino)-3-(3,4-dichlorophenyl)-1-(4-fluorophenyl)propan-1-ol
CID 132591979
4-[3-(4-chlorophenyl)-1-hydroxypropyl]benzoic acid
CID 134304846
3-(4-bromoanilino)-3-(4-bromophenyl)-1-phenylpropan-1-ol
CID 132593927

Frequently Asked Questions

What is the IUPAC name of 4-[[1-(4-chlorophenyl)-3-hydroxy-3-(4-hydroxyphenyl)propyl]amino]benzoic acid?
The IUPAC name of 4-[[1-(4-chlorophenyl)-3-hydroxy-3-(4-hydroxyphenyl)propyl]amino]benzoic acid (CID 141204468) is 4-[[1-(4-chlorophenyl)-3-hydroxy-3-(4-hydroxyphenyl)propyl]amino]benzoic acid.
What is the SMILES notation for 4-[[1-(4-chlorophenyl)-3-hydroxy-3-(4-hydroxyphenyl)propyl]amino]benzoic acid?
The canonical SMILES for 4-[[1-(4-chlorophenyl)-3-hydroxy-3-(4-hydroxyphenyl)propyl]amino]benzoic acid is O=C(O)c1ccc(NC(CC(O)c2ccc(O)cc2)c2ccc(Cl)cc2)cc1.
What is the InChIKey of 4-[[1-(4-chlorophenyl)-3-hydroxy-3-(4-hydroxyphenyl)propyl]amino]benzoic acid?
The InChIKey is IKBWVYVHOHTHLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClNO4/c23-17-7-1-14(2-8-17)20(13-21(26)15-5-11-19(25)12-6-15)24-18-9-3-16(4-10-18)22(27)28/h1-12,20-21,24-26H,13H2,(H,27,28).
What are the key properties of 4-[[1-(4-chlorophenyl)-3-hydroxy-3-(4-hydroxyphenyl)propyl]amino]benzoic acid?
4-[[1-(4-chlorophenyl)-3-hydroxy-3-(4-hydroxyphenyl)propyl]amino]benzoic acid has a molecular weight of 397.86 g/mol, XLogP of 5.02, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(4-chlorophenyl)-3-hydroxy-3-(4-hydroxyphenyl)propyl]amino]benzoic acid is sourced from PubChem (CID 141204468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).