[12-[amino(hydroxy)phosphoryl]-2-cyclohexa-2,4-dien-1-yl-7-oxo-12-phenyltridecan-2-yl]phosphonamidic acid

C25H40N2O5P2 — CID 143079815

IUPAC[12-[amino(hydroxy)phosphoryl]-2-cyclohexa-2,4-dien-1-yl-7-oxo-12-phenyltridecan-2-yl]phosphonamidic acid
SMILESCC(CCCCC(=O)CCCCC(C)(C1C=CC=CC1)P(N)(=O)O)(c1ccccc1)P(N)(=O)O
InChIInChI=1S/C25H40N2O5P2/c1-24(33(26,29)30,21-13-5-3-6-14-21)19-11-9-17-23(28)18-10-12-20-25(2,34(27,31)32)22-15-7-4-8-16-22/h3-8,13-15,22H,9-12,16-20H2,1-2H3,(H3,26,29,30)(H3,27,31,32)
InChIKeyJWLMERMHLIBGKS-UHFFFAOYSA-N
MW510.55 g/mol
LogP5.77
Rot. Bonds14

About [12-[amino(hydroxy)phosphoryl]-2-cyclohexa-2,4-dien-1-yl-7-oxo-12-phenyltridecan-2-yl]phosphonamidic acid

[12-[amino(hydroxy)phosphoryl]-2-cyclohexa-2,4-dien-1-yl-7-oxo-12-phenyltridecan-2-yl]phosphonamidic acid (PubChem CID 143079815) has the molecular formula C25H40N2O5P2 and a molecular weight of 510.55 g/mol. Its IUPAC name is [12-[amino(hydroxy)phosphoryl]-2-cyclohexa-2,4-dien-1-yl-7-oxo-12-phenyltridecan-2-yl]phosphonamidic acid.

Molecular Properties

Compound Name[12-[amino(hydroxy)phosphoryl]-2-cyclohexa-2,4-dien-1-yl-7-oxo-12-phenyltridecan-2-yl]phosphonamidic acid
PubChem CID143079815
Molecular FormulaC25H40N2O5P2
Molecular Weight510.55 g/mol
Exact Mass510.24
IUPAC Name[12-[amino(hydroxy)phosphoryl]-2-cyclohexa-2,4-dien-1-yl-7-oxo-12-phenyltridecan-2-yl]phosphonamidic acid
SMILESCC(CCCCC(=O)CCCCC(C)(C1C=CC=CC1)P(N)(=O)O)(c1ccccc1)P(N)(=O)O
InChIInChI=1S/C25H40N2O5P2/c1-24(33(26,29)30,21-13-5-3-6-14-21)19-11-9-17-23(28)18-10-12-20-25(2,34(27,31)32)22-15-7-4-8-16-22/h3-8,13-15,22H,9-12,16-20H2,1-2H3,(H3,26,29,30)(H3,27,31,32)
InChIKeyJWLMERMHLIBGKS-UHFFFAOYSA-N
XLogP5.77
TPSA143.71 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.55
LogP ≤ 55.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,2-diphenyltridecan-7-one
CID 91284823
3,11-dimethyl-2,12-dimethylidene-7-oxo-3,11-diphenyltridecanedioic acid
CID 20631100
2-cyclohexa-2,4-dien-1-yl-2-hydroxy-2-phenyl-1-silylethanone
CID 173241984
1,15-dihydroxy-3,13-dimethyl-3,13-diphenylpentadecan-8-one
CID 23431379
dimethyl 2,14-dimethyl-8-oxo-2,14-diphenylpentadecanedioate
CID 20631202
2,12-dimethyl-2,12-bis(2-methylphenyl)-7-oxotridecanedioic acid
CID 142135678
(1-cyclohexa-2,4-dien-1-yl-2-phenylpropan-2-yl)benzene
CID 163514556
2-cyclohexa-2,4-dien-1-yl-3-hydroxy-2-phenyl-1-(2,4,6-trimethylphenyl)propan-1-one
CID 144597189
15-hydroxy-2,14-dimethyl-8-oxo-2,14-diphenylpentadecanoic acid;methane
CID 161045446
3,3,15,15-tetramethyl-1,17-diphenylheptadecane-2,9,16-trione
CID 10228246
2-cyclohexa-2,4-dien-1-yl-2-[1-[2-[dodecyl(methyl)amino]ethyl]pyrrolidin-3-yl]-2-phenylacetamide
CID 58002101
6-oxo-5,5-diphenyloctanoic acid
CID 19981505

Frequently Asked Questions

What is the IUPAC name of [12-[amino(hydroxy)phosphoryl]-2-cyclohexa-2,4-dien-1-yl-7-oxo-12-phenyltridecan-2-yl]phosphonamidic acid?
The IUPAC name of [12-[amino(hydroxy)phosphoryl]-2-cyclohexa-2,4-dien-1-yl-7-oxo-12-phenyltridecan-2-yl]phosphonamidic acid (CID 143079815) is [12-[amino(hydroxy)phosphoryl]-2-cyclohexa-2,4-dien-1-yl-7-oxo-12-phenyltridecan-2-yl]phosphonamidic acid.
What is the SMILES notation for [12-[amino(hydroxy)phosphoryl]-2-cyclohexa-2,4-dien-1-yl-7-oxo-12-phenyltridecan-2-yl]phosphonamidic acid?
The canonical SMILES for [12-[amino(hydroxy)phosphoryl]-2-cyclohexa-2,4-dien-1-yl-7-oxo-12-phenyltridecan-2-yl]phosphonamidic acid is CC(CCCCC(=O)CCCCC(C)(C1C=CC=CC1)P(N)(=O)O)(c1ccccc1)P(N)(=O)O.
What is the InChIKey of [12-[amino(hydroxy)phosphoryl]-2-cyclohexa-2,4-dien-1-yl-7-oxo-12-phenyltridecan-2-yl]phosphonamidic acid?
The InChIKey is JWLMERMHLIBGKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H40N2O5P2/c1-24(33(26,29)30,21-13-5-3-6-14-21)19-11-9-17-23(28)18-10-12-20-25(2,34(27,31)32)22-15-7-4-8-16-22/h3-8,13-15,22H,9-12,16-20H2,1-2H3,(H3,26,29,30)(H3,27,31,32).
What are the key properties of [12-[amino(hydroxy)phosphoryl]-2-cyclohexa-2,4-dien-1-yl-7-oxo-12-phenyltridecan-2-yl]phosphonamidic acid?
[12-[amino(hydroxy)phosphoryl]-2-cyclohexa-2,4-dien-1-yl-7-oxo-12-phenyltridecan-2-yl]phosphonamidic acid has a molecular weight of 510.55 g/mol, XLogP of 5.77, 14 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [12-[amino(hydroxy)phosphoryl]-2-cyclohexa-2,4-dien-1-yl-7-oxo-12-phenyltridecan-2-yl]phosphonamidic acid is sourced from PubChem (CID 143079815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).