12-hydroxy-N-[2-(12-hydroxyoctadecanoylamino)phenyl]octadecanamide

C42H76N2O4 — CID 70182552

IUPAC12-hydroxy-N-[2-(12-hydroxyoctadecanoylamino)phenyl]octadecanamide
SMILESCCCCCCC(O)CCCCCCCCCCC(=O)Nc1ccccc1NC(=O)CCCCCCCCCCC(O)CCCCCC
InChIInChI=1S/C42H76N2O4/c1-3-5-7-21-29-37(45)31-23-17-13-9-11-15-19-25-35-41(47)43-39-33-27-28-34-40(39)44-42(48)36-26-20-16-12-10-14-18-24-32-38(46)30-22-8-6-4-2/h27-28,33-34,37-38,45-46H,3-26,29-32,35-36H2,1-2H3,(H,43,47)(H,44,48)
InChIKeyBNUVKCZUNBBXAO-UHFFFAOYSA-N
MW673.08 g/mol
LogP12.03
Rot. Bonds34

About 12-hydroxy-N-[2-(12-hydroxyoctadecanoylamino)phenyl]octadecanamide

12-hydroxy-N-[2-(12-hydroxyoctadecanoylamino)phenyl]octadecanamide (PubChem CID 70182552) has the molecular formula C42H76N2O4 and a molecular weight of 673.08 g/mol. Its IUPAC name is 12-hydroxy-N-[2-(12-hydroxyoctadecanoylamino)phenyl]octadecanamide.

Molecular Properties

Compound Name12-hydroxy-N-[2-(12-hydroxyoctadecanoylamino)phenyl]octadecanamide
PubChem CID70182552
Molecular FormulaC42H76N2O4
Molecular Weight673.08 g/mol
Exact Mass672.58
IUPAC Name12-hydroxy-N-[2-(12-hydroxyoctadecanoylamino)phenyl]octadecanamide
SMILESCCCCCCC(O)CCCCCCCCCCC(=O)Nc1ccccc1NC(=O)CCCCCCCCCCC(O)CCCCCC
InChIInChI=1S/C42H76N2O4/c1-3-5-7-21-29-37(45)31-23-17-13-9-11-15-19-25-35-41(47)43-39-33-27-28-34-40(39)44-42(48)36-26-20-16-12-10-14-18-24-32-38(46)30-22-8-6-4-2/h27-28,33-34,37-38,45-46H,3-26,29-32,35-36H2,1-2H3,(H,43,47)(H,44,48)
InChIKeyBNUVKCZUNBBXAO-UHFFFAOYSA-N
XLogP12.03
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds34
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500673.08
LogP ≤ 512.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(2-ethylphenyl)undecanamide
CID 5078439
N-(2-ethylphenyl)heptanamide
CID 4582103
N-(2-chlorophenyl)octanamide
CID 2292983
N-naphthalen-1-yldodecanamide
CID 588517
N-(2-aminophenyl)octadecanamide
CID 68839220
N-[4-[3,5-bis[4-(12-hydroxyoctadecanoylamino)phenyl]phenyl]phenyl]-12-hydroxyoctadecanamide
CID 132572427
2-(hexacosanoylamino)benzoic acid
CID 123304158
N-(2-chlorophenyl)hexanamide
CID 4644560
N-(2-fluorophenyl)hexanamide
CID 3481165
N,10-dihydroxyoctadecanamide
CID 146268733
N-[2-(ethylaminomethyl)phenyl]nonanamide
CID 65425982
N-[2-(1-chloroethyl)phenyl]hexanamide
CID 114304795

Frequently Asked Questions

What is the IUPAC name of 12-hydroxy-N-[2-(12-hydroxyoctadecanoylamino)phenyl]octadecanamide?
The IUPAC name of 12-hydroxy-N-[2-(12-hydroxyoctadecanoylamino)phenyl]octadecanamide (CID 70182552) is 12-hydroxy-N-[2-(12-hydroxyoctadecanoylamino)phenyl]octadecanamide.
What is the SMILES notation for 12-hydroxy-N-[2-(12-hydroxyoctadecanoylamino)phenyl]octadecanamide?
The canonical SMILES for 12-hydroxy-N-[2-(12-hydroxyoctadecanoylamino)phenyl]octadecanamide is CCCCCCC(O)CCCCCCCCCCC(=O)Nc1ccccc1NC(=O)CCCCCCCCCCC(O)CCCCCC.
What is the InChIKey of 12-hydroxy-N-[2-(12-hydroxyoctadecanoylamino)phenyl]octadecanamide?
The InChIKey is BNUVKCZUNBBXAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H76N2O4/c1-3-5-7-21-29-37(45)31-23-17-13-9-11-15-19-25-35-41(47)43-39-33-27-28-34-40(39)44-42(48)36-26-20-16-12-10-14-18-24-32-38(46)30-22-8-6-4-2/h27-28,33-34,37-38,45-46H,3-26,29-32,35-36H2,1-2H3,(H,43,47)(H,44,48).
What are the key properties of 12-hydroxy-N-[2-(12-hydroxyoctadecanoylamino)phenyl]octadecanamide?
12-hydroxy-N-[2-(12-hydroxyoctadecanoylamino)phenyl]octadecanamide has a molecular weight of 673.08 g/mol, XLogP of 12.03, 34 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 12-hydroxy-N-[2-(12-hydroxyoctadecanoylamino)phenyl]octadecanamide is sourced from PubChem (CID 70182552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).