4-[[[hydroxy(octoxy)phosphoryl]-phenylmethyl]amino]benzoic acid

C22H30NO5P — CID 71393489

IUPAC4-[[[hydroxy(octoxy)phosphoryl]-phenylmethyl]amino]benzoic acid
SMILESCCCCCCCCOP(=O)(O)C(Nc1ccc(C(=O)O)cc1)c1ccccc1
InChIInChI=1S/C22H30NO5P/c1-2-3-4-5-6-10-17-28-29(26,27)21(18-11-8-7-9-12-18)23-20-15-13-19(14-16-20)22(24)25/h7-9,11-16,21,23H,2-6,10,17H2,1H3,(H,24,25)(H,26,27)
InChIKeyMNCUOMZGXCVOIB-UHFFFAOYSA-N
MW419.46 g/mol
LogP6.06
Rot. Bonds13

About 4-[[[hydroxy(octoxy)phosphoryl]-phenylmethyl]amino]benzoic acid

4-[[[hydroxy(octoxy)phosphoryl]-phenylmethyl]amino]benzoic acid (PubChem CID 71393489) has the molecular formula C22H30NO5P and a molecular weight of 419.46 g/mol. Its IUPAC name is 4-[[[hydroxy(octoxy)phosphoryl]-phenylmethyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[[hydroxy(octoxy)phosphoryl]-phenylmethyl]amino]benzoic acid
PubChem CID71393489
Molecular FormulaC22H30NO5P
Molecular Weight419.46 g/mol
Exact Mass419.19
IUPAC Name4-[[[hydroxy(octoxy)phosphoryl]-phenylmethyl]amino]benzoic acid
SMILESCCCCCCCCOP(=O)(O)C(Nc1ccc(C(=O)O)cc1)c1ccccc1
InChIInChI=1S/C22H30NO5P/c1-2-3-4-5-6-10-17-28-29(26,27)21(18-11-8-7-9-12-18)23-20-15-13-19(14-16-20)22(24)25/h7-9,11-16,21,23H,2-6,10,17H2,1H3,(H,24,25)(H,26,27)
InChIKeyMNCUOMZGXCVOIB-UHFFFAOYSA-N
XLogP6.06
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.46
LogP ≤ 56.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[[[hydroxy(octoxy)phosphoryl]-phenylmethyl]amino]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[dipentoxyphosphoryl(phenyl)methyl]aniline
CID 100986575
N-[(R)-dibutoxyphosphoryl(phenyl)methyl]aniline
CID 7370793
N-[dipropoxyphosphoryl(phenyl)methyl]aniline
CID 23413513
4-(1-carboxypentadecylamino)benzoic acid
CID 57200267
methyl (2R)-2-decoxy-2-phenylacetate
CID 45114277
benzoic acid;1-pentoxypentane
CID 70815519
butan-2-ylbenzene;4-butan-2-ylbenzoic acid;heptyl 4-butan-2-ylbenzoate
CID 165052058
ethyl 2-heptoxy-2-phenylacetate
CID 106676796
[phenyl-(tridecylamino)methyl]phosphonic acid
CID 134917630
[(S)-(decylamino)-phenylmethyl]phosphonic acid
CID 98130579
[decoxy(phenyl)phosphoryl]benzene
CID 135066173
di(tridecoxy)phosphorylbenzene
CID 87531060

Frequently Asked Questions

What is the IUPAC name of 4-[[[hydroxy(octoxy)phosphoryl]-phenylmethyl]amino]benzoic acid?
The IUPAC name of 4-[[[hydroxy(octoxy)phosphoryl]-phenylmethyl]amino]benzoic acid (CID 71393489) is 4-[[[hydroxy(octoxy)phosphoryl]-phenylmethyl]amino]benzoic acid.
What is the SMILES notation for 4-[[[hydroxy(octoxy)phosphoryl]-phenylmethyl]amino]benzoic acid?
The canonical SMILES for 4-[[[hydroxy(octoxy)phosphoryl]-phenylmethyl]amino]benzoic acid is CCCCCCCCOP(=O)(O)C(Nc1ccc(C(=O)O)cc1)c1ccccc1.
What is the InChIKey of 4-[[[hydroxy(octoxy)phosphoryl]-phenylmethyl]amino]benzoic acid?
The InChIKey is MNCUOMZGXCVOIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30NO5P/c1-2-3-4-5-6-10-17-28-29(26,27)21(18-11-8-7-9-12-18)23-20-15-13-19(14-16-20)22(24)25/h7-9,11-16,21,23H,2-6,10,17H2,1H3,(H,24,25)(H,26,27).
What are the key properties of 4-[[[hydroxy(octoxy)phosphoryl]-phenylmethyl]amino]benzoic acid?
4-[[[hydroxy(octoxy)phosphoryl]-phenylmethyl]amino]benzoic acid has a molecular weight of 419.46 g/mol, XLogP of 6.06, 13 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[hydroxy(octoxy)phosphoryl]-phenylmethyl]amino]benzoic acid is sourced from PubChem (CID 71393489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).