4-(4-dodecyl-N-(1-hydroxynaphthalene-2-carbonyl)anilino)benzoic acid

C36H41NO4 — CID 5214093

IUPAC4-(4-dodecyl-N-(1-hydroxynaphthalene-2-carbonyl)anilino)benzoic acid
SMILESCCCCCCCCCCCCc1ccc(N(C(=O)c2ccc3ccccc3c2O)c2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C36H41NO4/c1-2-3-4-5-6-7-8-9-10-11-14-27-17-22-30(23-18-27)37(31-24-19-29(20-25-31)36(40)41)35(39)33-26-21-28-15-12-13-16-32(28)34(33)38/h12-13,15-26,38H,2-11,14H2,1H3,(H,40,41)
InChIKeyMJGRJOBTBCIKCK-UHFFFAOYSA-N
MW551.73 g/mol
LogP9.69
Rot. Bonds15

About 4-(4-dodecyl-N-(1-hydroxynaphthalene-2-carbonyl)anilino)benzoic acid

4-(4-dodecyl-N-(1-hydroxynaphthalene-2-carbonyl)anilino)benzoic acid (PubChem CID 5214093) has the molecular formula C36H41NO4 and a molecular weight of 551.73 g/mol. Its IUPAC name is 4-(4-dodecyl-N-(1-hydroxynaphthalene-2-carbonyl)anilino)benzoic acid.

Molecular Properties

Compound Name4-(4-dodecyl-N-(1-hydroxynaphthalene-2-carbonyl)anilino)benzoic acid
PubChem CID5214093
Molecular FormulaC36H41NO4
Molecular Weight551.73 g/mol
Exact Mass551.30
IUPAC Name4-(4-dodecyl-N-(1-hydroxynaphthalene-2-carbonyl)anilino)benzoic acid
SMILESCCCCCCCCCCCCc1ccc(N(C(=O)c2ccc3ccccc3c2O)c2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C36H41NO4/c1-2-3-4-5-6-7-8-9-10-11-14-27-17-22-30(23-18-27)37(31-24-19-29(20-25-31)36(40)41)35(39)33-26-21-28-15-12-13-16-32(28)34(33)38/h12-13,15-26,38H,2-11,14H2,1H3,(H,40,41)
InChIKeyMJGRJOBTBCIKCK-UHFFFAOYSA-N
XLogP9.69
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.73
LogP ≤ 59.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-(4-dodecylphenyl)benzoic acid
CID 3092136
bis(1,4-dioctylbenzene);phthalic acid
CID 174721036
4-[2-(4-pentylphenyl)phenyl]benzoic acid
CID 139608159
iron;1-octylnaphthalene-2-carboxylic acid
CID 159193184
4-butylbenzoic acid;zinc
CID 175174767
CID 69445910
CID 69445910
4-[(E)-octadec-9-enyl]benzoic acid
CID 67928676
4-[9-(4-carboxyphenyl)nonyl]benzoic acid
CID 90051531
5-[benzoyl-[(4-heptylphenyl)methyl]amino]-2-hydroxybenzoic acid
CID 74221914
N,N-diphenyl-4-tetradecylaniline
CID 170668082
4-octadecyl-N,N-diphenylaniline
CID 162035815
4-hexyl-N,N-diphenylaniline
CID 20525221

Frequently Asked Questions

What is the IUPAC name of 4-(4-dodecyl-N-(1-hydroxynaphthalene-2-carbonyl)anilino)benzoic acid?
The IUPAC name of 4-(4-dodecyl-N-(1-hydroxynaphthalene-2-carbonyl)anilino)benzoic acid (CID 5214093) is 4-(4-dodecyl-N-(1-hydroxynaphthalene-2-carbonyl)anilino)benzoic acid.
What is the SMILES notation for 4-(4-dodecyl-N-(1-hydroxynaphthalene-2-carbonyl)anilino)benzoic acid?
The canonical SMILES for 4-(4-dodecyl-N-(1-hydroxynaphthalene-2-carbonyl)anilino)benzoic acid is CCCCCCCCCCCCc1ccc(N(C(=O)c2ccc3ccccc3c2O)c2ccc(C(=O)O)cc2)cc1.
What is the InChIKey of 4-(4-dodecyl-N-(1-hydroxynaphthalene-2-carbonyl)anilino)benzoic acid?
The InChIKey is MJGRJOBTBCIKCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H41NO4/c1-2-3-4-5-6-7-8-9-10-11-14-27-17-22-30(23-18-27)37(31-24-19-29(20-25-31)36(40)41)35(39)33-26-21-28-15-12-13-16-32(28)34(33)38/h12-13,15-26,38H,2-11,14H2,1H3,(H,40,41).
What are the key properties of 4-(4-dodecyl-N-(1-hydroxynaphthalene-2-carbonyl)anilino)benzoic acid?
4-(4-dodecyl-N-(1-hydroxynaphthalene-2-carbonyl)anilino)benzoic acid has a molecular weight of 551.73 g/mol, XLogP of 9.69, 15 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-dodecyl-N-(1-hydroxynaphthalene-2-carbonyl)anilino)benzoic acid is sourced from PubChem (CID 5214093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).