4-[4-[4-(3-hydroxyphenyl)naphthalene-1-carbonyl]piperazin-1-yl]benzoic acid

C28H24N2O4 — CID 169272421

IUPAC4-[4-[4-(3-hydroxyphenyl)naphthalene-1-carbonyl]piperazin-1-yl]benzoic acid
SMILESO=C(O)c1ccc(N2CCN(C(=O)c3ccc(-c4cccc(O)c4)c4ccccc34)CC2)cc1
InChIInChI=1S/C28H24N2O4/c31-22-5-3-4-20(18-22)23-12-13-26(25-7-2-1-6-24(23)25)27(32)30-16-14-29(15-17-30)21-10-8-19(9-11-21)28(33)34/h1-13,18,31H,14-17H2,(H,33,34)
InChIKeyXHMFGYRKVBAOAD-UHFFFAOYSA-N
MW452.51 g/mol
LogP4.87
Rot. Bonds4

About 4-[4-[4-(3-hydroxyphenyl)naphthalene-1-carbonyl]piperazin-1-yl]benzoic acid

4-[4-[4-(3-hydroxyphenyl)naphthalene-1-carbonyl]piperazin-1-yl]benzoic acid (PubChem CID 169272421) has the molecular formula C28H24N2O4 and a molecular weight of 452.51 g/mol. Its IUPAC name is 4-[4-[4-(3-hydroxyphenyl)naphthalene-1-carbonyl]piperazin-1-yl]benzoic acid.

Molecular Properties

Compound Name4-[4-[4-(3-hydroxyphenyl)naphthalene-1-carbonyl]piperazin-1-yl]benzoic acid
PubChem CID169272421
Molecular FormulaC28H24N2O4
Molecular Weight452.51 g/mol
Exact Mass452.17
IUPAC Name4-[4-[4-(3-hydroxyphenyl)naphthalene-1-carbonyl]piperazin-1-yl]benzoic acid
SMILESO=C(O)c1ccc(N2CCN(C(=O)c3ccc(-c4cccc(O)c4)c4ccccc34)CC2)cc1
InChIInChI=1S/C28H24N2O4/c31-22-5-3-4-20(18-22)23-12-13-26(25-7-2-1-6-24(23)25)27(32)30-16-14-29(15-17-30)21-10-8-19(9-11-21)28(33)34/h1-13,18,31H,14-17H2,(H,33,34)
InChIKeyXHMFGYRKVBAOAD-UHFFFAOYSA-N
XLogP4.87
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.51
LogP ≤ 54.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[4-(4-phenylphenyl)piperazine-1-carbonyl]benzoic acid
CID 2051557
4-[4-[4-(3-ethoxyphenyl)naphthalene-1-carbonyl]piperazin-1-yl]-N-(2,2,2-trifluoroethyl)benzamide
CID 169273139
[4-(4-hydroxyphenyl)piperazin-1-yl]-(4-phenylphenyl)methanone
CID 8779428
[4-(naphthalene-1-carbonyl)piperazin-1-yl]-(4-phenylphenyl)methanone
CID 2169062
4-[4-[3-fluoro-4-(3-hydroxyphenyl)benzoyl]piperazin-1-yl]-N-propylbenzamide
CID 169272756
4-[4-(4-carboxyphenyl)piperazin-1-yl]benzoic acid
CID 86748187
methyl 4-(3-hydroxyphenyl)naphthalene-1-carboxylate
CID 169271541
[4-(4-aminophenyl)piperazin-1-yl]-(2-phenylphenyl)methanone
CID 17234149
4-[4-[4-(5-ethoxy-3-pyridinyl)naphthalene-1-carbonyl]piperazin-1-yl]-N-propylbenzamide
CID 169271309
[4-(4-hydroxyphenyl)piperazin-1-yl]-naphthalen-2-ylmethanone
CID 2120761
4-[4-(4-benzylphenyl)piperazine-1-carbonyl]benzoic acid
CID 2051572
4-[4-[5-[2-(3-hydroxyphenyl)ethynyl]pyridine-3-carbonyl]piperazin-1-yl]benzoic acid
CID 169273165

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-(3-hydroxyphenyl)naphthalene-1-carbonyl]piperazin-1-yl]benzoic acid?
The IUPAC name of 4-[4-[4-(3-hydroxyphenyl)naphthalene-1-carbonyl]piperazin-1-yl]benzoic acid (CID 169272421) is 4-[4-[4-(3-hydroxyphenyl)naphthalene-1-carbonyl]piperazin-1-yl]benzoic acid.
What is the SMILES notation for 4-[4-[4-(3-hydroxyphenyl)naphthalene-1-carbonyl]piperazin-1-yl]benzoic acid?
The canonical SMILES for 4-[4-[4-(3-hydroxyphenyl)naphthalene-1-carbonyl]piperazin-1-yl]benzoic acid is O=C(O)c1ccc(N2CCN(C(=O)c3ccc(-c4cccc(O)c4)c4ccccc34)CC2)cc1.
What is the InChIKey of 4-[4-[4-(3-hydroxyphenyl)naphthalene-1-carbonyl]piperazin-1-yl]benzoic acid?
The InChIKey is XHMFGYRKVBAOAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N2O4/c31-22-5-3-4-20(18-22)23-12-13-26(25-7-2-1-6-24(23)25)27(32)30-16-14-29(15-17-30)21-10-8-19(9-11-21)28(33)34/h1-13,18,31H,14-17H2,(H,33,34).
What are the key properties of 4-[4-[4-(3-hydroxyphenyl)naphthalene-1-carbonyl]piperazin-1-yl]benzoic acid?
4-[4-[4-(3-hydroxyphenyl)naphthalene-1-carbonyl]piperazin-1-yl]benzoic acid has a molecular weight of 452.51 g/mol, XLogP of 4.87, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-(3-hydroxyphenyl)naphthalene-1-carbonyl]piperazin-1-yl]benzoic acid is sourced from PubChem (CID 169272421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).