2-[[[(2-chloroanilino)-phenylmethyl]-hydroxyphosphoryl]methyl]pentanedioic acid

C19H21ClNO6P — CID 22460516

IUPAC2-[[[(2-chloroanilino)-phenylmethyl]-hydroxyphosphoryl]methyl]pentanedioic acid
SMILESO=C(O)CCC(CP(=O)(O)C(Nc1ccccc1Cl)c1ccccc1)C(=O)O
InChIInChI=1S/C19H21ClNO6P/c20-15-8-4-5-9-16(15)21-18(13-6-2-1-3-7-13)28(26,27)12-14(19(24)25)10-11-17(22)23/h1-9,14,18,21H,10-12H2,(H,22,23)(H,24,25)(H,26,27)
InChIKeyFNCVQIJAJLXBNF-UHFFFAOYSA-N
MW425.81 g/mol
LogP4.29
Rot. Bonds10

About 2-[[[(2-chloroanilino)-phenylmethyl]-hydroxyphosphoryl]methyl]pentanedioic acid

2-[[[(2-chloroanilino)-phenylmethyl]-hydroxyphosphoryl]methyl]pentanedioic acid (PubChem CID 22460516) has the molecular formula C19H21ClNO6P and a molecular weight of 425.81 g/mol. Its IUPAC name is 2-[[[(2-chloroanilino)-phenylmethyl]-hydroxyphosphoryl]methyl]pentanedioic acid.

Molecular Properties

Compound Name2-[[[(2-chloroanilino)-phenylmethyl]-hydroxyphosphoryl]methyl]pentanedioic acid
PubChem CID22460516
Molecular FormulaC19H21ClNO6P
Molecular Weight425.81 g/mol
Exact Mass425.08
IUPAC Name2-[[[(2-chloroanilino)-phenylmethyl]-hydroxyphosphoryl]methyl]pentanedioic acid
SMILESO=C(O)CCC(CP(=O)(O)C(Nc1ccccc1Cl)c1ccccc1)C(=O)O
InChIInChI=1S/C19H21ClNO6P/c20-15-8-4-5-9-16(15)21-18(13-6-2-1-3-7-13)28(26,27)12-14(19(24)25)10-11-17(22)23/h1-9,14,18,21H,10-12H2,(H,22,23)(H,24,25)(H,26,27)
InChIKeyFNCVQIJAJLXBNF-UHFFFAOYSA-N
XLogP4.29
TPSA123.93 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.81
LogP ≤ 54.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[[[(2-carboxyanilino)-phenylmethyl]-hydroxyphosphoryl]methyl]pentanedioic acid
CID 22460640
2-[[hydroxy-[(2-methylanilino)-phenylmethyl]phosphoryl]methyl]pentanedioic acid
CID 22460593
2-[[[(1,3-dioxoisoindol-2-yl)-phenylmethyl]-hydroxyphosphoryl]methyl]pentanedioic acid
CID 22460598
2-[[(2-fluoroanilino)methyl-hydroxyphosphoryl]methyl]pentanedioic acid
CID 22460555
2-[[hydroxy(phenylmethoxy)phosphoryl]methyl]pentanedioic acid
CID 10448434
2-[[(2-fluorophenyl)-hydroxyphosphoryl]methyl]pentanedioic acid
CID 151105625
3-[[(S)-(benzylamino)-phenylmethyl]-hydroxyphosphoryl]propanoic acid
CID 7079116
3-[[(benzylamino)-phenylmethyl]-hydroxyphosphoryl]propanoic acid
CID 3460999
2-[[(benzylamino)methyl-methylphosphoryl]methyl]pentanedioic acid
CID 21338253
2-chloro-N-(1-phenylpropyl)aniline
CID 43105652
2-[2-[benzyl(hydroxy)phosphoryl]propyl]pentanedioic acid
CID 19357697
2-[[hydroxy-(2,3,4-trimethylphenyl)phosphoryl]methyl]pentanedioic acid
CID 54106735

Frequently Asked Questions

What is the IUPAC name of 2-[[[(2-chloroanilino)-phenylmethyl]-hydroxyphosphoryl]methyl]pentanedioic acid?
The IUPAC name of 2-[[[(2-chloroanilino)-phenylmethyl]-hydroxyphosphoryl]methyl]pentanedioic acid (CID 22460516) is 2-[[[(2-chloroanilino)-phenylmethyl]-hydroxyphosphoryl]methyl]pentanedioic acid.
What is the SMILES notation for 2-[[[(2-chloroanilino)-phenylmethyl]-hydroxyphosphoryl]methyl]pentanedioic acid?
The canonical SMILES for 2-[[[(2-chloroanilino)-phenylmethyl]-hydroxyphosphoryl]methyl]pentanedioic acid is O=C(O)CCC(CP(=O)(O)C(Nc1ccccc1Cl)c1ccccc1)C(=O)O.
What is the InChIKey of 2-[[[(2-chloroanilino)-phenylmethyl]-hydroxyphosphoryl]methyl]pentanedioic acid?
The InChIKey is FNCVQIJAJLXBNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClNO6P/c20-15-8-4-5-9-16(15)21-18(13-6-2-1-3-7-13)28(26,27)12-14(19(24)25)10-11-17(22)23/h1-9,14,18,21H,10-12H2,(H,22,23)(H,24,25)(H,26,27).
What are the key properties of 2-[[[(2-chloroanilino)-phenylmethyl]-hydroxyphosphoryl]methyl]pentanedioic acid?
2-[[[(2-chloroanilino)-phenylmethyl]-hydroxyphosphoryl]methyl]pentanedioic acid has a molecular weight of 425.81 g/mol, XLogP of 4.29, 10 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[(2-chloroanilino)-phenylmethyl]-hydroxyphosphoryl]methyl]pentanedioic acid is sourced from PubChem (CID 22460516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).