3,4-di(hexadecanoyl)-1H-phosphole-2-carboxamide

C37H66NO3P — CID 176888044

IUPAC3,4-di(hexadecanoyl)-1H-phosphole-2-carboxamide
SMILESCCCCCCCCCCCCCCCC(=O)c1c[pH]c(C(N)=O)c1C(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C37H66NO3P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-33(39)32-31-42-36(37(38)41)35(32)34(40)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h31,42H,3-30H2,1-2H3,(H2,38,41)
InChIKeyLPRQEHACVNWDGU-UHFFFAOYSA-N
MW603.91 g/mol
LogP12.14
Rot. Bonds31

About 3,4-di(hexadecanoyl)-1H-phosphole-2-carboxamide

3,4-di(hexadecanoyl)-1H-phosphole-2-carboxamide (PubChem CID 176888044) has the molecular formula C37H66NO3P and a molecular weight of 603.91 g/mol. Its IUPAC name is 3,4-di(hexadecanoyl)-1H-phosphole-2-carboxamide.

Molecular Properties

Compound Name3,4-di(hexadecanoyl)-1H-phosphole-2-carboxamide
PubChem CID176888044
Molecular FormulaC37H66NO3P
Molecular Weight603.91 g/mol
Exact Mass603.48
IUPAC Name3,4-di(hexadecanoyl)-1H-phosphole-2-carboxamide
SMILESCCCCCCCCCCCCCCCC(=O)c1c[pH]c(C(N)=O)c1C(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C37H66NO3P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-33(39)32-31-42-36(37(38)41)35(32)34(40)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h31,42H,3-30H2,1-2H3,(H2,38,41)
InChIKeyLPRQEHACVNWDGU-UHFFFAOYSA-N
XLogP12.14
TPSA77.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds31
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.91
LogP ≤ 512.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,3-di(octadecanoyl)benzene-1,4-dicarboxamide
CID 174445942
1-(5-dodecanoyl-2,4-dihydroxyphenyl)dodecan-1-one
CID 44588789
1-(2-aminophenyl)pentadecan-1-one
CID 101449964
1-(2-aminophenyl)octan-1-one
CID 64829239
1-(2,4,6-trihydroxyphenyl)hexadecan-1-one
CID 23426751
1-(2,4,5-trimethylphenyl)nonan-1-one
CID 112698850
1-(2,6-dimethylphenyl)nonan-1-one
CID 114026790
1-(2,4,6-trihydroxy-3-octadecanoylphenyl)octadecan-1-one
CID 44571474
1-(2-hydroxy-3-octanoylphenyl)octan-1-one
CID 23530125
nonacosanamide
CID 21105912
tetradecanamide
CID 175692014
tetrapentacontanamide
CID 139682680

Frequently Asked Questions

What is the IUPAC name of 3,4-di(hexadecanoyl)-1H-phosphole-2-carboxamide?
The IUPAC name of 3,4-di(hexadecanoyl)-1H-phosphole-2-carboxamide (CID 176888044) is 3,4-di(hexadecanoyl)-1H-phosphole-2-carboxamide.
What is the SMILES notation for 3,4-di(hexadecanoyl)-1H-phosphole-2-carboxamide?
The canonical SMILES for 3,4-di(hexadecanoyl)-1H-phosphole-2-carboxamide is CCCCCCCCCCCCCCCC(=O)c1c[pH]c(C(N)=O)c1C(=O)CCCCCCCCCCCCCCC.
What is the InChIKey of 3,4-di(hexadecanoyl)-1H-phosphole-2-carboxamide?
The InChIKey is LPRQEHACVNWDGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H66NO3P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-33(39)32-31-42-36(37(38)41)35(32)34(40)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h31,42H,3-30H2,1-2H3,(H2,38,41).
What are the key properties of 3,4-di(hexadecanoyl)-1H-phosphole-2-carboxamide?
3,4-di(hexadecanoyl)-1H-phosphole-2-carboxamide has a molecular weight of 603.91 g/mol, XLogP of 12.14, 31 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-di(hexadecanoyl)-1H-phosphole-2-carboxamide is sourced from PubChem (CID 176888044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).