3-heptyl-N-[2-[(3-heptyl-2-hydroxybenzoyl)amino]phenyl]-2-hydroxybenzamide

C34H44N2O4 — CID 101305922

IUPAC3-heptyl-N-[2-[(3-heptyl-2-hydroxybenzoyl)amino]phenyl]-2-hydroxybenzamide
SMILESCCCCCCCc1cccc(C(=O)Nc2ccccc2NC(=O)c2cccc(CCCCCCC)c2O)c1O
InChIInChI=1S/C34H44N2O4/c1-3-5-7-9-11-17-25-19-15-21-27(31(25)37)33(39)35-29-23-13-14-24-30(29)36-34(40)28-22-16-20-26(32(28)38)18-12-10-8-6-4-2/h13-16,19-24,37-38H,3-12,17-18H2,1-2H3,(H,35,39)(H,36,40)
InChIKeyVSJVDXWOIOKQJY-UHFFFAOYSA-N
MW544.74 g/mol
LogP8.63
Rot. Bonds16

About 3-heptyl-N-[2-[(3-heptyl-2-hydroxybenzoyl)amino]phenyl]-2-hydroxybenzamide

3-heptyl-N-[2-[(3-heptyl-2-hydroxybenzoyl)amino]phenyl]-2-hydroxybenzamide (PubChem CID 101305922) has the molecular formula C34H44N2O4 and a molecular weight of 544.74 g/mol. Its IUPAC name is 3-heptyl-N-[2-[(3-heptyl-2-hydroxybenzoyl)amino]phenyl]-2-hydroxybenzamide.

Molecular Properties

Compound Name3-heptyl-N-[2-[(3-heptyl-2-hydroxybenzoyl)amino]phenyl]-2-hydroxybenzamide
PubChem CID101305922
Molecular FormulaC34H44N2O4
Molecular Weight544.74 g/mol
Exact Mass544.33
IUPAC Name3-heptyl-N-[2-[(3-heptyl-2-hydroxybenzoyl)amino]phenyl]-2-hydroxybenzamide
SMILESCCCCCCCc1cccc(C(=O)Nc2ccccc2NC(=O)c2cccc(CCCCCCC)c2O)c1O
InChIInChI=1S/C34H44N2O4/c1-3-5-7-9-11-17-25-19-15-21-27(31(25)37)33(39)35-29-23-13-14-24-30(29)36-34(40)28-22-16-20-26(32(28)38)18-12-10-8-6-4-2/h13-16,19-24,37-38H,3-12,17-18H2,1-2H3,(H,35,39)(H,36,40)
InChIKeyVSJVDXWOIOKQJY-UHFFFAOYSA-N
XLogP8.63
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.74
LogP ≤ 58.63
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

2-hydroxy-N-(2-pentylphenyl)benzamide
CID 90027377
3-heptyl-2-hydroxybenzoic acid
CID 67845198
(3-dodecyl-2-hydroxyphenyl)-phenylmethanone
CID 91614049
[2,3-di(nonyl)phenyl]urea
CID 175243703
(2-hexylphenyl) 3-hexyl-2-hydroxybenzoate
CID 54026467
5-heptyl-N-[2-[(5-heptyl-2-hydroxybenzoyl)amino]phenyl]-2-hydroxybenzamide
CID 101305952
(2-heptadecylphenyl)carbamic acid
CID 71374202
3-butyl-2-hydroxybenzoic acid
CID 18681512
magnesium bis(2-hexylbenzoate)
CID 70520345
acetic acid;3-pentadecylbenzene-1,2-diol
CID 67779350
zinc bis(2-heptylbenzoate)
CID 101299904
2-ethyl-1-N',5-N'-bis(2-hydroxy-3-octylbenzoyl)-4-pentylpentanedihydrazide
CID 101307423

Frequently Asked Questions

What is the IUPAC name of 3-heptyl-N-[2-[(3-heptyl-2-hydroxybenzoyl)amino]phenyl]-2-hydroxybenzamide?
The IUPAC name of 3-heptyl-N-[2-[(3-heptyl-2-hydroxybenzoyl)amino]phenyl]-2-hydroxybenzamide (CID 101305922) is 3-heptyl-N-[2-[(3-heptyl-2-hydroxybenzoyl)amino]phenyl]-2-hydroxybenzamide.
What is the SMILES notation for 3-heptyl-N-[2-[(3-heptyl-2-hydroxybenzoyl)amino]phenyl]-2-hydroxybenzamide?
The canonical SMILES for 3-heptyl-N-[2-[(3-heptyl-2-hydroxybenzoyl)amino]phenyl]-2-hydroxybenzamide is CCCCCCCc1cccc(C(=O)Nc2ccccc2NC(=O)c2cccc(CCCCCCC)c2O)c1O.
What is the InChIKey of 3-heptyl-N-[2-[(3-heptyl-2-hydroxybenzoyl)amino]phenyl]-2-hydroxybenzamide?
The InChIKey is VSJVDXWOIOKQJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H44N2O4/c1-3-5-7-9-11-17-25-19-15-21-27(31(25)37)33(39)35-29-23-13-14-24-30(29)36-34(40)28-22-16-20-26(32(28)38)18-12-10-8-6-4-2/h13-16,19-24,37-38H,3-12,17-18H2,1-2H3,(H,35,39)(H,36,40).
What are the key properties of 3-heptyl-N-[2-[(3-heptyl-2-hydroxybenzoyl)amino]phenyl]-2-hydroxybenzamide?
3-heptyl-N-[2-[(3-heptyl-2-hydroxybenzoyl)amino]phenyl]-2-hydroxybenzamide has a molecular weight of 544.74 g/mol, XLogP of 8.63, 16 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-heptyl-N-[2-[(3-heptyl-2-hydroxybenzoyl)amino]phenyl]-2-hydroxybenzamide is sourced from PubChem (CID 101305922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).