4-[4-[4-(1-hydroxyethyl)phenyl]-N-[4-[4-(1-hydroxyethyl)phenyl]phenyl]anilino]benzoic acid

C35H31NO4 — CID 122508574

IUPAC4-[4-[4-(1-hydroxyethyl)phenyl]-N-[4-[4-(1-hydroxyethyl)phenyl]phenyl]anilino]benzoic acid
SMILESCC(O)c1ccc(-c2ccc(N(c3ccc(C(=O)O)cc3)c3ccc(-c4ccc(C(C)O)cc4)cc3)cc2)cc1
InChIInChI=1S/C35H31NO4/c1-23(37)25-3-7-27(8-4-25)29-11-17-32(18-12-29)36(34-21-15-31(16-22-34)35(39)40)33-19-13-30(14-20-33)28-9-5-26(6-10-28)24(2)38/h3-24,37-38H,1-2H3,(H,39,40)
InChIKeyQTOQDVAGPZPZGV-UHFFFAOYSA-N
MW529.64 g/mol
LogP8.30
Rot. Bonds8

About 4-[4-[4-(1-hydroxyethyl)phenyl]-N-[4-[4-(1-hydroxyethyl)phenyl]phenyl]anilino]benzoic acid

4-[4-[4-(1-hydroxyethyl)phenyl]-N-[4-[4-(1-hydroxyethyl)phenyl]phenyl]anilino]benzoic acid (PubChem CID 122508574) has the molecular formula C35H31NO4 and a molecular weight of 529.64 g/mol. Its IUPAC name is 4-[4-[4-(1-hydroxyethyl)phenyl]-N-[4-[4-(1-hydroxyethyl)phenyl]phenyl]anilino]benzoic acid.

Molecular Properties

Compound Name4-[4-[4-(1-hydroxyethyl)phenyl]-N-[4-[4-(1-hydroxyethyl)phenyl]phenyl]anilino]benzoic acid
PubChem CID122508574
Molecular FormulaC35H31NO4
Molecular Weight529.64 g/mol
Exact Mass529.23
IUPAC Name4-[4-[4-(1-hydroxyethyl)phenyl]-N-[4-[4-(1-hydroxyethyl)phenyl]phenyl]anilino]benzoic acid
SMILESCC(O)c1ccc(-c2ccc(N(c3ccc(C(=O)O)cc3)c3ccc(-c4ccc(C(C)O)cc4)cc3)cc2)cc1
InChIInChI=1S/C35H31NO4/c1-23(37)25-3-7-27(8-4-25)29-11-17-32(18-12-29)36(34-21-15-31(16-22-34)35(39)40)33-19-13-30(14-20-33)28-9-5-26(6-10-28)24(2)38/h3-24,37-38H,1-2H3,(H,39,40)
InChIKeyQTOQDVAGPZPZGV-UHFFFAOYSA-N
XLogP8.30
TPSA81.00 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.64
LogP ≤ 58.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

4-(4-propan-2-yl-N-(4-propan-2-ylphenyl)anilino)benzoic acid
CID 139957756
ethane-1,1-diol;terephthalic acid
CID 68971815
ethyl 4-[4-(1-hydroxyethyl)phenyl]benzoate
CID 14425758
4-[4-(4-methyl-N-(6-methylnaphthalen-2-yl)anilino)phenyl]benzoic acid
CID 139957851
4-propan-2-ylbenzoic acid;hydrochloride
CID 70157848
copper 4-propan-2-ylbenzoic acid
CID 54605006
4-[(1R)-1-(methylamino)ethyl]benzoic acid
CID 55276325
1-methyl-4-propan-2-ylbenzene;4-propan-2-ylbenzoic acid
CID 143857654
4-[ethyl(propan-2-yl)amino]benzoic acid
CID 43265964
4-(1-hydroxyethyl)benzamide
CID 22716490
4-[4-(4-carboxyphenyl)-3-oxopentan-2-yl]benzoic acid
CID 67705641
4-[4-[1-[(2S)-2-methylbutanoyl]oxyethyl]phenyl]benzoic acid
CID 14675905

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-(1-hydroxyethyl)phenyl]-N-[4-[4-(1-hydroxyethyl)phenyl]phenyl]anilino]benzoic acid?
The IUPAC name of 4-[4-[4-(1-hydroxyethyl)phenyl]-N-[4-[4-(1-hydroxyethyl)phenyl]phenyl]anilino]benzoic acid (CID 122508574) is 4-[4-[4-(1-hydroxyethyl)phenyl]-N-[4-[4-(1-hydroxyethyl)phenyl]phenyl]anilino]benzoic acid.
What is the SMILES notation for 4-[4-[4-(1-hydroxyethyl)phenyl]-N-[4-[4-(1-hydroxyethyl)phenyl]phenyl]anilino]benzoic acid?
The canonical SMILES for 4-[4-[4-(1-hydroxyethyl)phenyl]-N-[4-[4-(1-hydroxyethyl)phenyl]phenyl]anilino]benzoic acid is CC(O)c1ccc(-c2ccc(N(c3ccc(C(=O)O)cc3)c3ccc(-c4ccc(C(C)O)cc4)cc3)cc2)cc1.
What is the InChIKey of 4-[4-[4-(1-hydroxyethyl)phenyl]-N-[4-[4-(1-hydroxyethyl)phenyl]phenyl]anilino]benzoic acid?
The InChIKey is QTOQDVAGPZPZGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H31NO4/c1-23(37)25-3-7-27(8-4-25)29-11-17-32(18-12-29)36(34-21-15-31(16-22-34)35(39)40)33-19-13-30(14-20-33)28-9-5-26(6-10-28)24(2)38/h3-24,37-38H,1-2H3,(H,39,40).
What are the key properties of 4-[4-[4-(1-hydroxyethyl)phenyl]-N-[4-[4-(1-hydroxyethyl)phenyl]phenyl]anilino]benzoic acid?
4-[4-[4-(1-hydroxyethyl)phenyl]-N-[4-[4-(1-hydroxyethyl)phenyl]phenyl]anilino]benzoic acid has a molecular weight of 529.64 g/mol, XLogP of 8.30, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-(1-hydroxyethyl)phenyl]-N-[4-[4-(1-hydroxyethyl)phenyl]phenyl]anilino]benzoic acid is sourced from PubChem (CID 122508574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).