sodium 2-(4-chlorophenyl)-4-(3-phenylprop-2-enoyloxymethoxycarbonylamino)butanoate

C21H19ClNNaO6 — CID 66842374

IUPACsodium 2-(4-chlorophenyl)-4-(3-phenylprop-2-enoyloxymethoxycarbonylamino)butanoate
SMILESO=C(C=Cc1ccccc1)OCOC(=O)NCCC(C(=O)[O-])c1ccc(Cl)cc1.[Na+]
InChIInChI=1S/C21H20ClNO6.Na/c22-17-9-7-16(8-10-17)18(20(25)26)12-13-23-21(27)29-14-28-19(24)11-6-15-4-2-1-3-5-15;/h1-11,18H,12-14H2,(H,23,27)(H,25,26);/q;+1/p-1
InChIKeyCGVDWVYPUSERLH-UHFFFAOYSA-M
MW439.83 g/mol
LogP-0.49
Rot. Bonds9

About sodium 2-(4-chlorophenyl)-4-(3-phenylprop-2-enoyloxymethoxycarbonylamino)butanoate

sodium 2-(4-chlorophenyl)-4-(3-phenylprop-2-enoyloxymethoxycarbonylamino)butanoate (PubChem CID 66842374) has the molecular formula C21H19ClNNaO6 and a molecular weight of 439.83 g/mol. Its IUPAC name is sodium 2-(4-chlorophenyl)-4-(3-phenylprop-2-enoyloxymethoxycarbonylamino)butanoate.

Molecular Properties

Compound Namesodium 2-(4-chlorophenyl)-4-(3-phenylprop-2-enoyloxymethoxycarbonylamino)butanoate
PubChem CID66842374
Molecular FormulaC21H19ClNNaO6
Molecular Weight439.83 g/mol
Exact Mass439.08
IUPAC Namesodium 2-(4-chlorophenyl)-4-(3-phenylprop-2-enoyloxymethoxycarbonylamino)butanoate
SMILESO=C(C=Cc1ccccc1)OCOC(=O)NCCC(C(=O)[O-])c1ccc(Cl)cc1.[Na+]
InChIInChI=1S/C21H20ClNO6.Na/c22-17-9-7-16(8-10-17)18(20(25)26)12-13-23-21(27)29-14-28-19(24)11-6-15-4-2-1-3-5-15;/h1-11,18H,12-14H2,(H,23,27)(H,25,26);/q;+1/p-1
InChIKeyCGVDWVYPUSERLH-UHFFFAOYSA-M
XLogP-0.49
TPSA104.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.83
LogP ≤ 5-0.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

sodium 2-(4-chlorophenyl)-4-(2,2-diethoxypropanoyloxymethoxycarbonylamino)butanoate
CID 66753701
4-(acetyloxymethoxycarbonylamino)-2-(4-chlorophenyl)butanoic acid
CID 66752917
sodium 2-(4-chlorophenyl)-4-[[(1R)-2-methyl-1-(2-methylpropanoyloxy)propoxy]carbonylamino]butanoate
CID 23701727
2-(4-chlorophenyl)-4-(2,2-diethoxypropanoyloxymethoxycarbonylamino)butanoic acid
CID 66753702
[2-oxo-2-(2-phenylethylamino)ethyl] (E)-3-(4-chlorophenyl)prop-2-enoate
CID 2437610
[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] (E)-3-(4-chlorophenyl)prop-2-enoate
CID 2348191
[2-oxo-2-(1-phenylethylamino)ethyl] 3-(4-chlorophenyl)prop-2-enoate
CID 5148320
(2-anilino-2-oxoethyl) (E)-3-(4-chlorophenyl)prop-2-enoate
CID 2343081
sodium 2-(4-chlorophenyl)-4-[1-(cyclohexanecarbonyloxy)butoxycarbonylamino]butanoate
CID 66753563
sodium 4-[[butanoyloxy(cyclohexyl)methoxy]carbonylamino]-2-(4-chlorophenyl)butanoate
CID 66753476
amino 3-phenylprop-2-enoate
CID 67189797
2-(3-phenylprop-2-enoyloxy)acetic acid
CID 54392103

Frequently Asked Questions

What is the IUPAC name of sodium 2-(4-chlorophenyl)-4-(3-phenylprop-2-enoyloxymethoxycarbonylamino)butanoate?
The IUPAC name of sodium 2-(4-chlorophenyl)-4-(3-phenylprop-2-enoyloxymethoxycarbonylamino)butanoate (CID 66842374) is sodium 2-(4-chlorophenyl)-4-(3-phenylprop-2-enoyloxymethoxycarbonylamino)butanoate.
What is the SMILES notation for sodium 2-(4-chlorophenyl)-4-(3-phenylprop-2-enoyloxymethoxycarbonylamino)butanoate?
The canonical SMILES for sodium 2-(4-chlorophenyl)-4-(3-phenylprop-2-enoyloxymethoxycarbonylamino)butanoate is O=C(C=Cc1ccccc1)OCOC(=O)NCCC(C(=O)[O-])c1ccc(Cl)cc1.[Na+].
What is the InChIKey of sodium 2-(4-chlorophenyl)-4-(3-phenylprop-2-enoyloxymethoxycarbonylamino)butanoate?
The InChIKey is CGVDWVYPUSERLH-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H20ClNO6.Na/c22-17-9-7-16(8-10-17)18(20(25)26)12-13-23-21(27)29-14-28-19(24)11-6-15-4-2-1-3-5-15;/h1-11,18H,12-14H2,(H,23,27)(H,25,26);/q;+1/p-1.
What are the key properties of sodium 2-(4-chlorophenyl)-4-(3-phenylprop-2-enoyloxymethoxycarbonylamino)butanoate?
sodium 2-(4-chlorophenyl)-4-(3-phenylprop-2-enoyloxymethoxycarbonylamino)butanoate has a molecular weight of 439.83 g/mol, XLogP of -0.49, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-(4-chlorophenyl)-4-(3-phenylprop-2-enoyloxymethoxycarbonylamino)butanoate is sourced from PubChem (CID 66842374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).