sodium [(4-ethoxycarbonylanilino)-phenylmethyl]-hydroxy-oxophosphanium

C16H17NNaO4P+2 — CID 10450026

IUPACsodium [(4-ethoxycarbonylanilino)-phenylmethyl]-hydroxy-oxophosphanium
SMILESCCOC(=O)c1ccc(NC(c2ccccc2)[P+](=O)O)cc1.[Na+]
InChIInChI=1S/C16H16NO4P.Na/c1-2-21-16(18)13-8-10-14(11-9-13)17-15(22(19)20)12-6-4-3-5-7-12;/h3-11,15H,2H2,1H3,(H-,17,18,19,20);/q;+1/p+1
InChIKeyLAXXIHGJFBMIKN-UHFFFAOYSA-O
MW341.28 g/mol
LogP0.71
Rot. Bonds6

About sodium [(4-ethoxycarbonylanilino)-phenylmethyl]-hydroxy-oxophosphanium

sodium [(4-ethoxycarbonylanilino)-phenylmethyl]-hydroxy-oxophosphanium (PubChem CID 10450026) has the molecular formula C16H17NNaO4P+2 and a molecular weight of 341.28 g/mol. Its IUPAC name is sodium [(4-ethoxycarbonylanilino)-phenylmethyl]-hydroxy-oxophosphanium.

Molecular Properties

Compound Namesodium [(4-ethoxycarbonylanilino)-phenylmethyl]-hydroxy-oxophosphanium
PubChem CID10450026
Molecular FormulaC16H17NNaO4P+2
Molecular Weight341.28 g/mol
Exact Mass341.08
IUPAC Namesodium [(4-ethoxycarbonylanilino)-phenylmethyl]-hydroxy-oxophosphanium
SMILESCCOC(=O)c1ccc(NC(c2ccccc2)[P+](=O)O)cc1.[Na+]
InChIInChI=1S/C16H16NO4P.Na/c1-2-21-16(18)13-8-10-14(11-9-13)17-15(22(19)20)12-6-4-3-5-7-12;/h3-11,15H,2H2,1H3,(H-,17,18,19,20);/q;+1/p+1
InChIKeyLAXXIHGJFBMIKN-UHFFFAOYSA-O
XLogP0.71
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.28
LogP ≤ 50.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-(2,6-dimethylheptan-4-ylamino)benzoate
CID 43321695
ethyl 4-[[di(propan-2-yloxy)phosphoryl-phenylmethyl]amino]benzoate
CID 21210661
ethyl 4-(1-aminopropan-2-ylamino)benzoate
CID 103387755
1,1'-biphenyl;diethyl benzene-1,4-dicarboxylate
CID 174703430
(4-ethoxycarbonylphenyl)-triphenylphosphanium chloride
CID 86174143
CID 158970570
CID 158970570
ethyl 4-[1-(4-hydroxyphenyl)ethylamino]benzoate
CID 43321719
ethyl 4-[(4-phenylphenyl)carbamoylamino]benzoate
CID 108866989
ethyl 4-[diphenylphosphanyl-(4-methoxyanilino)methyl]benzoate
CID 11477229
ethyl 4-(hexadecan-3-ylamino)benzoate
CID 23457806
ethyl 3-(benzhydrylamino)benzoate
CID 172748353
diethyl 2-[anilino-(4-methoxycarbonylphenyl)methyl]propanedioate
CID 101418575

Frequently Asked Questions

What is the IUPAC name of sodium [(4-ethoxycarbonylanilino)-phenylmethyl]-hydroxy-oxophosphanium?
The IUPAC name of sodium [(4-ethoxycarbonylanilino)-phenylmethyl]-hydroxy-oxophosphanium (CID 10450026) is sodium [(4-ethoxycarbonylanilino)-phenylmethyl]-hydroxy-oxophosphanium.
What is the SMILES notation for sodium [(4-ethoxycarbonylanilino)-phenylmethyl]-hydroxy-oxophosphanium?
The canonical SMILES for sodium [(4-ethoxycarbonylanilino)-phenylmethyl]-hydroxy-oxophosphanium is CCOC(=O)c1ccc(NC(c2ccccc2)[P+](=O)O)cc1.[Na+].
What is the InChIKey of sodium [(4-ethoxycarbonylanilino)-phenylmethyl]-hydroxy-oxophosphanium?
The InChIKey is LAXXIHGJFBMIKN-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H16NO4P.Na/c1-2-21-16(18)13-8-10-14(11-9-13)17-15(22(19)20)12-6-4-3-5-7-12;/h3-11,15H,2H2,1H3,(H-,17,18,19,20);/q;+1/p+1.
What are the key properties of sodium [(4-ethoxycarbonylanilino)-phenylmethyl]-hydroxy-oxophosphanium?
sodium [(4-ethoxycarbonylanilino)-phenylmethyl]-hydroxy-oxophosphanium has a molecular weight of 341.28 g/mol, XLogP of 0.71, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium [(4-ethoxycarbonylanilino)-phenylmethyl]-hydroxy-oxophosphanium is sourced from PubChem (CID 10450026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).