[(4-methyl-3-phenylanilino)-phosphonomethyl]phosphonic acid

C14H17NO6P2 — CID 5277498

IUPAC[(4-methyl-3-phenylanilino)-phosphonomethyl]phosphonic acid
SMILESCc1ccc(NC(P(=O)(O)O)P(=O)(O)O)cc1-c1ccccc1
InChIInChI=1S/C14H17NO6P2/c1-10-7-8-12(9-13(10)11-5-3-2-4-6-11)15-14(22(16,17)18)23(19,20)21/h2-9,14-15H,1H3,(H2,16,17,18)(H2,19,20,21)
InChIKeyQWXNVUCKUVJZPH-UHFFFAOYSA-N
MW357.24 g/mol
LogP2.71
Rot. Bonds5

About [(4-methyl-3-phenylanilino)-phosphonomethyl]phosphonic acid

[(4-methyl-3-phenylanilino)-phosphonomethyl]phosphonic acid (PubChem CID 5277498) has the molecular formula C14H17NO6P2 and a molecular weight of 357.24 g/mol. Its IUPAC name is [(4-methyl-3-phenylanilino)-phosphonomethyl]phosphonic acid.

Molecular Properties

Compound Name[(4-methyl-3-phenylanilino)-phosphonomethyl]phosphonic acid
PubChem CID5277498
Molecular FormulaC14H17NO6P2
Molecular Weight357.24 g/mol
Exact Mass357.05
IUPAC Name[(4-methyl-3-phenylanilino)-phosphonomethyl]phosphonic acid
SMILESCc1ccc(NC(P(=O)(O)O)P(=O)(O)O)cc1-c1ccccc1
InChIInChI=1S/C14H17NO6P2/c1-10-7-8-12(9-13(10)11-5-3-2-4-6-11)15-14(22(16,17)18)23(19,20)21/h2-9,14-15H,1H3,(H2,16,17,18)(H2,19,20,21)
InChIKeyQWXNVUCKUVJZPH-UHFFFAOYSA-N
XLogP2.71
TPSA127.09 Ų
H-Bond Donors5
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.24
LogP ≤ 52.71
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(3,4-dimethylanilino)-phosphonomethyl]phosphonic acid
CID 87605187
[(3-phenylanilino)-phosphonomethyl]phosphonic acid
CID 5277466
N-(4-methyl-3-phenylphenyl)-2-oxopropanamide
CID 110478364
1-methyl-2-phenylbenzene;phosphoric acid
CID 159087333
2-(4-methyl-3-phenylphenyl)propanoic acid
CID 117353578
[[(4-phenyl-2-pyridinyl)amino]-phosphonomethyl]phosphonic acid
CID 54669881
2-methyl-1-(4-methyl-3-phenylphenyl)propan-1-one
CID 82117119
[[4-[[4-(diphosphonomethylamino)phenyl]methyl]anilino]-phosphonomethyl]phosphonic acid
CID 118707094
4-fluoro-1-methyl-2-phenylbenzene
CID 21350138
1-methyl-4-(4-methylphenyl)-2-phenylbenzene
CID 18683184
1-methyl-4-(2-phenylphenyl)benzene;phosphoric acid
CID 67896941
1-(4-methyl-3-phenylphenyl)propan-2-ol
CID 117325758

Frequently Asked Questions

What is the IUPAC name of [(4-methyl-3-phenylanilino)-phosphonomethyl]phosphonic acid?
The IUPAC name of [(4-methyl-3-phenylanilino)-phosphonomethyl]phosphonic acid (CID 5277498) is [(4-methyl-3-phenylanilino)-phosphonomethyl]phosphonic acid.
What is the SMILES notation for [(4-methyl-3-phenylanilino)-phosphonomethyl]phosphonic acid?
The canonical SMILES for [(4-methyl-3-phenylanilino)-phosphonomethyl]phosphonic acid is Cc1ccc(NC(P(=O)(O)O)P(=O)(O)O)cc1-c1ccccc1.
What is the InChIKey of [(4-methyl-3-phenylanilino)-phosphonomethyl]phosphonic acid?
The InChIKey is QWXNVUCKUVJZPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO6P2/c1-10-7-8-12(9-13(10)11-5-3-2-4-6-11)15-14(22(16,17)18)23(19,20)21/h2-9,14-15H,1H3,(H2,16,17,18)(H2,19,20,21).
What are the key properties of [(4-methyl-3-phenylanilino)-phosphonomethyl]phosphonic acid?
[(4-methyl-3-phenylanilino)-phosphonomethyl]phosphonic acid has a molecular weight of 357.24 g/mol, XLogP of 2.71, 5 rotatable bonds, 5 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(4-methyl-3-phenylanilino)-phosphonomethyl]phosphonic acid is sourced from PubChem (CID 5277498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).