2,3-di(octadecanoyl)benzene-1,4-dicarboxamide

C44H76N2O4 — CID 174445942

IUPAC2,3-di(octadecanoyl)benzene-1,4-dicarboxamide
SMILESCCCCCCCCCCCCCCCCCC(=O)c1c(C(N)=O)ccc(C(N)=O)c1C(=O)CCCCCCCCCCCCCCCCC
InChIInChI=1S/C44H76N2O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-39(47)41-37(43(45)49)35-36-38(44(46)50)42(41)40(48)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h35-36H,3-34H2,1-2H3,(H2,45,49)(H2,46,50)
InChIKeySFNRTCRWXVVQLD-UHFFFAOYSA-N
MW697.10 g/mol
LogP12.77
Rot. Bonds36

About 2,3-di(octadecanoyl)benzene-1,4-dicarboxamide

2,3-di(octadecanoyl)benzene-1,4-dicarboxamide (PubChem CID 174445942) has the molecular formula C44H76N2O4 and a molecular weight of 697.10 g/mol. Its IUPAC name is 2,3-di(octadecanoyl)benzene-1,4-dicarboxamide.

Molecular Properties

Compound Name2,3-di(octadecanoyl)benzene-1,4-dicarboxamide
PubChem CID174445942
Molecular FormulaC44H76N2O4
Molecular Weight697.10 g/mol
Exact Mass696.58
IUPAC Name2,3-di(octadecanoyl)benzene-1,4-dicarboxamide
SMILESCCCCCCCCCCCCCCCCCC(=O)c1c(C(N)=O)ccc(C(N)=O)c1C(=O)CCCCCCCCCCCCCCCCC
InChIInChI=1S/C44H76N2O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-39(47)41-37(43(45)49)35-36-38(44(46)50)42(41)40(48)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h35-36H,3-34H2,1-2H3,(H2,45,49)(H2,46,50)
InChIKeySFNRTCRWXVVQLD-UHFFFAOYSA-N
XLogP12.77
TPSA120.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds36
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500697.10
LogP ≤ 512.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3,4-di(hexadecanoyl)-1H-phosphole-2-carboxamide
CID 176888044
1-(2,6-dimethylphenyl)nonan-1-one
CID 114026790
1-(4-tetradecanoylphenyl)tetradecan-1-one
CID 59518381
benzene-1,4-dicarboxamide;undecanamide
CID 175165478
1-(2,6-difluorophenyl)octan-1-one
CID 79522078
1-(2,6-dichlorophenyl)heptan-1-one
CID 114966663
3,4-diamino-2-hexanoylbenzenecarboximidamide
CID 23439150
1-(5-dodecanoyl-2,4-dihydroxyphenyl)dodecan-1-one
CID 44588789
4,6-dihexylbenzene-1,3-dicarboxamide
CID 140600774
1-(2-aminophenyl)octan-1-one
CID 64829239
3-decylbenzene-1,2,4,5-tetracarboxamide
CID 175294645
1-(2,6-dimethoxyphenyl)decan-1-one
CID 114966448

Frequently Asked Questions

What is the IUPAC name of 2,3-di(octadecanoyl)benzene-1,4-dicarboxamide?
The IUPAC name of 2,3-di(octadecanoyl)benzene-1,4-dicarboxamide (CID 174445942) is 2,3-di(octadecanoyl)benzene-1,4-dicarboxamide.
What is the SMILES notation for 2,3-di(octadecanoyl)benzene-1,4-dicarboxamide?
The canonical SMILES for 2,3-di(octadecanoyl)benzene-1,4-dicarboxamide is CCCCCCCCCCCCCCCCCC(=O)c1c(C(N)=O)ccc(C(N)=O)c1C(=O)CCCCCCCCCCCCCCCCC.
What is the InChIKey of 2,3-di(octadecanoyl)benzene-1,4-dicarboxamide?
The InChIKey is SFNRTCRWXVVQLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H76N2O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-39(47)41-37(43(45)49)35-36-38(44(46)50)42(41)40(48)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h35-36H,3-34H2,1-2H3,(H2,45,49)(H2,46,50).
What are the key properties of 2,3-di(octadecanoyl)benzene-1,4-dicarboxamide?
2,3-di(octadecanoyl)benzene-1,4-dicarboxamide has a molecular weight of 697.10 g/mol, XLogP of 12.77, 36 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-di(octadecanoyl)benzene-1,4-dicarboxamide is sourced from PubChem (CID 174445942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).