sodium 2-(4-chlorophenyl)-4-(furan-2-carbonyloxymethoxycarbonylamino)butanoate

C17H15ClNNaO7 — CID 66753505

IUPACsodium 2-(4-chlorophenyl)-4-(furan-2-carbonyloxymethoxycarbonylamino)butanoate
SMILESO=C(NCCC(C(=O)[O-])c1ccc(Cl)cc1)OCOC(=O)c1ccco1.[Na+]
InChIInChI=1S/C17H16ClNO7.Na/c18-12-5-3-11(4-6-12)13(15(20)21)7-8-19-17(23)26-10-25-16(22)14-2-1-9-24-14;/h1-6,9,13H,7-8,10H2,(H,19,23)(H,20,21);/q;+1/p-1
InChIKeyZXFRAZTVGLJMNG-UHFFFAOYSA-M
MW403.75 g/mol
LogP-1.30
Rot. Bonds8

About sodium 2-(4-chlorophenyl)-4-(furan-2-carbonyloxymethoxycarbonylamino)butanoate

sodium 2-(4-chlorophenyl)-4-(furan-2-carbonyloxymethoxycarbonylamino)butanoate (PubChem CID 66753505) has the molecular formula C17H15ClNNaO7 and a molecular weight of 403.75 g/mol. Its IUPAC name is sodium 2-(4-chlorophenyl)-4-(furan-2-carbonyloxymethoxycarbonylamino)butanoate.

Molecular Properties

Compound Namesodium 2-(4-chlorophenyl)-4-(furan-2-carbonyloxymethoxycarbonylamino)butanoate
PubChem CID66753505
Molecular FormulaC17H15ClNNaO7
Molecular Weight403.75 g/mol
Exact Mass403.04
IUPAC Namesodium 2-(4-chlorophenyl)-4-(furan-2-carbonyloxymethoxycarbonylamino)butanoate
SMILESO=C(NCCC(C(=O)[O-])c1ccc(Cl)cc1)OCOC(=O)c1ccco1.[Na+]
InChIInChI=1S/C17H16ClNO7.Na/c18-12-5-3-11(4-6-12)13(15(20)21)7-8-19-17(23)26-10-25-16(22)14-2-1-9-24-14;/h1-6,9,13H,7-8,10H2,(H,19,23)(H,20,21);/q;+1/p-1
InChIKeyZXFRAZTVGLJMNG-UHFFFAOYSA-M
XLogP-1.30
TPSA117.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.75
LogP ≤ 5-1.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

sodium 2-(4-chlorophenyl)-4-(2,2-diethoxypropanoyloxymethoxycarbonylamino)butanoate
CID 66753701
sodium 2-(4-chlorophenyl)-4-[[(1R)-2-methyl-1-(2-methylpropanoyloxy)propoxy]carbonylamino]butanoate
CID 23701727
4-(acetyloxymethoxycarbonylamino)-2-(4-chlorophenyl)butanoic acid
CID 66752917
[2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-2-oxoethyl] furan-2-carboxylate
CID 7814639
sodium 2-(4-chlorophenyl)-4-[1-(cyclohexanecarbonyloxy)butoxycarbonylamino]butanoate
CID 66753563
sodium 4-[[butanoyloxy(cyclohexyl)methoxy]carbonylamino]-2-(4-chlorophenyl)butanoate
CID 66753476
[2-[[(1R)-1-(4-chlorophenyl)ethyl]amino]-2-oxoethyl] 3-(furan-2-carbonylamino)propanoate
CID 7909258
[(1R)-1-(4-chlorophenyl)-2-[(4-fluorophenyl)methylamino]-2-oxoethyl] furan-2-carboxylate
CID 1470080
N-[3-[[1-(4-chlorophenyl)-2-hydroxyethyl]amino]-3-oxopropyl]furan-2-carboxamide
CID 110004386
2-(4-chlorophenyl)-3-(furan-2-yl)-N-methoxypropanamide
CID 110618053
bromomethyl furan-2-carboxylate
CID 54363056
4-(1-benzoyloxybutoxycarbonylamino)-2-(4-chlorophenyl)butanoic acid
CID 66753215

Frequently Asked Questions

What is the IUPAC name of sodium 2-(4-chlorophenyl)-4-(furan-2-carbonyloxymethoxycarbonylamino)butanoate?
The IUPAC name of sodium 2-(4-chlorophenyl)-4-(furan-2-carbonyloxymethoxycarbonylamino)butanoate (CID 66753505) is sodium 2-(4-chlorophenyl)-4-(furan-2-carbonyloxymethoxycarbonylamino)butanoate.
What is the SMILES notation for sodium 2-(4-chlorophenyl)-4-(furan-2-carbonyloxymethoxycarbonylamino)butanoate?
The canonical SMILES for sodium 2-(4-chlorophenyl)-4-(furan-2-carbonyloxymethoxycarbonylamino)butanoate is O=C(NCCC(C(=O)[O-])c1ccc(Cl)cc1)OCOC(=O)c1ccco1.[Na+].
What is the InChIKey of sodium 2-(4-chlorophenyl)-4-(furan-2-carbonyloxymethoxycarbonylamino)butanoate?
The InChIKey is ZXFRAZTVGLJMNG-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H16ClNO7.Na/c18-12-5-3-11(4-6-12)13(15(20)21)7-8-19-17(23)26-10-25-16(22)14-2-1-9-24-14;/h1-6,9,13H,7-8,10H2,(H,19,23)(H,20,21);/q;+1/p-1.
What are the key properties of sodium 2-(4-chlorophenyl)-4-(furan-2-carbonyloxymethoxycarbonylamino)butanoate?
sodium 2-(4-chlorophenyl)-4-(furan-2-carbonyloxymethoxycarbonylamino)butanoate has a molecular weight of 403.75 g/mol, XLogP of -1.30, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-(4-chlorophenyl)-4-(furan-2-carbonyloxymethoxycarbonylamino)butanoate is sourced from PubChem (CID 66753505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).