7-[2-[(4-methyl-5-phosphonopentanoyl)amino]phenoxy]heptanoic acid

C19H30NO7P — CID 18795834

IUPAC7-[2-[(4-methyl-5-phosphonopentanoyl)amino]phenoxy]heptanoic acid
SMILESCC(CCC(=O)Nc1ccccc1OCCCCCCC(=O)O)CP(=O)(O)O
InChIInChI=1S/C19H30NO7P/c1-15(14-28(24,25)26)11-12-18(21)20-16-8-5-6-9-17(16)27-13-7-3-2-4-10-19(22)23/h5-6,8-9,15H,2-4,7,10-14H2,1H3,(H,20,21)(H,22,23)(H2,24,25,26)
InChIKeyKDDSDLWYYJUDAL-UHFFFAOYSA-N
MW415.42 g/mol
LogP3.63
Rot. Bonds14

About 7-[2-[(4-methyl-5-phosphonopentanoyl)amino]phenoxy]heptanoic acid

7-[2-[(4-methyl-5-phosphonopentanoyl)amino]phenoxy]heptanoic acid (PubChem CID 18795834) has the molecular formula C19H30NO7P and a molecular weight of 415.42 g/mol. Its IUPAC name is 7-[2-[(4-methyl-5-phosphonopentanoyl)amino]phenoxy]heptanoic acid.

Molecular Properties

Compound Name7-[2-[(4-methyl-5-phosphonopentanoyl)amino]phenoxy]heptanoic acid
PubChem CID18795834
Molecular FormulaC19H30NO7P
Molecular Weight415.42 g/mol
Exact Mass415.18
IUPAC Name7-[2-[(4-methyl-5-phosphonopentanoyl)amino]phenoxy]heptanoic acid
SMILESCC(CCC(=O)Nc1ccccc1OCCCCCCC(=O)O)CP(=O)(O)O
InChIInChI=1S/C19H30NO7P/c1-15(14-28(24,25)26)11-12-18(21)20-16-8-5-6-9-17(16)27-13-7-3-2-4-10-19(22)23/h5-6,8-9,15H,2-4,7,10-14H2,1H3,(H,20,21)(H,22,23)(H2,24,25,26)
InChIKeyKDDSDLWYYJUDAL-UHFFFAOYSA-N
XLogP3.63
TPSA133.16 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.42
LogP ≤ 53.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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

12-[2-(4-carboxybutoxy)anilino]-12-oxododecanoic acid
CID 18796099
10-[2-(3-carboxypropoxy)anilino]-10-oxodecanoic acid
CID 18796122
14-(2-butoxyanilino)-14-oxotetradecanoic acid
CID 57100527
11-[2-(carboxymethoxy)anilino]-11-oxoundecanoic acid
CID 18795886
5-oxo-5-[2-(2-phenoxyethoxy)anilino]pentanoic acid
CID 17130914
N,N'-bis[2-(2-methylpropoxy)phenyl]nonanediamide
CID 17074526
N-(2-butoxyphenyl)tetradecanamide
CID 54789601
N,N'-bis[2-(2-phenoxyethoxy)phenyl]decanediamide
CID 17130993
6-[2-(5-carboxypentoxy)anilino]hexanoic acid
CID 69475364
N,N'-bis(2-butoxyphenyl)hexanediamide
CID 17087317
N,N'-bis[2-(3-phenylpropoxy)phenyl]decanediamide
CID 17131518
N,N'-bis[2-(2-methylpropoxy)phenyl]hexanediamide
CID 17074524

Frequently Asked Questions

What is the IUPAC name of 7-[2-[(4-methyl-5-phosphonopentanoyl)amino]phenoxy]heptanoic acid?
The IUPAC name of 7-[2-[(4-methyl-5-phosphonopentanoyl)amino]phenoxy]heptanoic acid (CID 18795834) is 7-[2-[(4-methyl-5-phosphonopentanoyl)amino]phenoxy]heptanoic acid.
What is the SMILES notation for 7-[2-[(4-methyl-5-phosphonopentanoyl)amino]phenoxy]heptanoic acid?
The canonical SMILES for 7-[2-[(4-methyl-5-phosphonopentanoyl)amino]phenoxy]heptanoic acid is CC(CCC(=O)Nc1ccccc1OCCCCCCC(=O)O)CP(=O)(O)O.
What is the InChIKey of 7-[2-[(4-methyl-5-phosphonopentanoyl)amino]phenoxy]heptanoic acid?
The InChIKey is KDDSDLWYYJUDAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30NO7P/c1-15(14-28(24,25)26)11-12-18(21)20-16-8-5-6-9-17(16)27-13-7-3-2-4-10-19(22)23/h5-6,8-9,15H,2-4,7,10-14H2,1H3,(H,20,21)(H,22,23)(H2,24,25,26).
What are the key properties of 7-[2-[(4-methyl-5-phosphonopentanoyl)amino]phenoxy]heptanoic acid?
7-[2-[(4-methyl-5-phosphonopentanoyl)amino]phenoxy]heptanoic acid has a molecular weight of 415.42 g/mol, XLogP of 3.63, 14 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-[(4-methyl-5-phosphonopentanoyl)amino]phenoxy]heptanoic acid is sourced from PubChem (CID 18795834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).