4-[[di(propan-2-yloxy)phosphoryl-phenylmethyl]amino]benzoic acid

C20H26NO5P — CID 3754305

IUPAC4-[[di(propan-2-yloxy)phosphoryl-phenylmethyl]amino]benzoic acid
SMILESCC(C)OP(=O)(OC(C)C)C(Nc1ccc(C(=O)O)cc1)c1ccccc1
InChIInChI=1S/C20H26NO5P/c1-14(2)25-27(24,26-15(3)4)19(16-8-6-5-7-9-16)21-18-12-10-17(11-13-18)20(22)23/h5-15,19,21H,1-4H3,(H,22,23)
InChIKeyQJWQUBGDRLELCY-UHFFFAOYSA-N
MW391.40 g/mol
LogP5.54
Rot. Bonds9

About 4-[[di(propan-2-yloxy)phosphoryl-phenylmethyl]amino]benzoic acid

4-[[di(propan-2-yloxy)phosphoryl-phenylmethyl]amino]benzoic acid (PubChem CID 3754305) has the molecular formula C20H26NO5P and a molecular weight of 391.40 g/mol. Its IUPAC name is 4-[[di(propan-2-yloxy)phosphoryl-phenylmethyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[di(propan-2-yloxy)phosphoryl-phenylmethyl]amino]benzoic acid
PubChem CID3754305
Molecular FormulaC20H26NO5P
Molecular Weight391.40 g/mol
Exact Mass391.15
IUPAC Name4-[[di(propan-2-yloxy)phosphoryl-phenylmethyl]amino]benzoic acid
SMILESCC(C)OP(=O)(OC(C)C)C(Nc1ccc(C(=O)O)cc1)c1ccccc1
InChIInChI=1S/C20H26NO5P/c1-14(2)25-27(24,26-15(3)4)19(16-8-6-5-7-9-16)21-18-12-10-17(11-13-18)20(22)23/h5-15,19,21H,1-4H3,(H,22,23)
InChIKeyQJWQUBGDRLELCY-UHFFFAOYSA-N
XLogP5.54
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.40
LogP ≤ 55.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(Hexadecylamino)benzoic acid
CID 47263
Deanol Acetamidobenzoate
CID 19265
4-(Methylamino)benzoic acid
CID 66345
4-(Benzylamino)benzoic acid
CID 853546
4-(Butylamino)benzoic acid
CID 95946
Ethyl 4-(4-(dimethylamino)benzylamino)benzoate
CID 3243284
4-[(Carboxymethyl)amino]benzoic acid
CID 225483
4-(Allylamino)benzoic acid
CID 283473
4-(Ethylamino)benzoic acid
CID 2775249
3-methyl-4-{[(E)-(2-oxocyclohexylidene)methyl]amino}benzoic acid
CID 933989
4-(((Diethoxyphosphoryl)(phenyl)methyl)amino)benzoic acid
CID 3737427
Methyl 4-(benzylamino)benzoate
CID 14425149

Frequently Asked Questions

What is the IUPAC name of 4-[[di(propan-2-yloxy)phosphoryl-phenylmethyl]amino]benzoic acid?
The IUPAC name of 4-[[di(propan-2-yloxy)phosphoryl-phenylmethyl]amino]benzoic acid (CID 3754305) is 4-[[di(propan-2-yloxy)phosphoryl-phenylmethyl]amino]benzoic acid.
What is the SMILES notation for 4-[[di(propan-2-yloxy)phosphoryl-phenylmethyl]amino]benzoic acid?
The canonical SMILES for 4-[[di(propan-2-yloxy)phosphoryl-phenylmethyl]amino]benzoic acid is CC(C)OP(=O)(OC(C)C)C(Nc1ccc(C(=O)O)cc1)c1ccccc1.
What is the InChIKey of 4-[[di(propan-2-yloxy)phosphoryl-phenylmethyl]amino]benzoic acid?
The InChIKey is QJWQUBGDRLELCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26NO5P/c1-14(2)25-27(24,26-15(3)4)19(16-8-6-5-7-9-16)21-18-12-10-17(11-13-18)20(22)23/h5-15,19,21H,1-4H3,(H,22,23).
What are the key properties of 4-[[di(propan-2-yloxy)phosphoryl-phenylmethyl]amino]benzoic acid?
4-[[di(propan-2-yloxy)phosphoryl-phenylmethyl]amino]benzoic acid has a molecular weight of 391.40 g/mol, XLogP of 5.54, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[di(propan-2-yloxy)phosphoryl-phenylmethyl]amino]benzoic acid is sourced from PubChem (CID 3754305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).