sodium;(E)-4-[4-(dimethylamino)phenyl]-3-methoxycarbonylbut-3-enoate;ethane

C16H22NNaO4 — CID 143363746

IUPACsodium;(E)-4-[4-(dimethylamino)phenyl]-3-methoxycarbonylbut-3-enoate;ethane
SMILESCC.COC(=O)/C(=C/c1ccc(N(C)C)cc1)CC(=O)[O-].[Na+]
InChIInChI=1S/C14H17NO4.C2H6.Na/c1-15(2)12-6-4-10(5-7-12)8-11(9-13(16)17)14(18)19-3;1-2;/h4-8H,9H2,1-3H3,(H,16,17);1-2H3;/q;;+1/p-1/b11-8+;;
InChIKeyPWKNGZPPUHQDJM-OHENRDTHSA-M
MW315.35 g/mol
LogP-1.52
Rot. Bonds5

About sodium;(E)-4-[4-(dimethylamino)phenyl]-3-methoxycarbonylbut-3-enoate;ethane

sodium;(E)-4-[4-(dimethylamino)phenyl]-3-methoxycarbonylbut-3-enoate;ethane (PubChem CID 143363746) has the molecular formula C16H22NNaO4 and a molecular weight of 315.35 g/mol. Its IUPAC name is sodium;(E)-4-[4-(dimethylamino)phenyl]-3-methoxycarbonylbut-3-enoate;ethane.

Molecular Properties

Compound Namesodium;(E)-4-[4-(dimethylamino)phenyl]-3-methoxycarbonylbut-3-enoate;ethane
PubChem CID143363746
Molecular FormulaC16H22NNaO4
Molecular Weight315.35 g/mol
Exact Mass315.14
IUPAC Namesodium;(E)-4-[4-(dimethylamino)phenyl]-3-methoxycarbonylbut-3-enoate;ethane
SMILESCC.COC(=O)/C(=C/c1ccc(N(C)C)cc1)CC(=O)[O-].[Na+]
InChIInChI=1S/C14H17NO4.C2H6.Na/c1-15(2)12-6-4-10(5-7-12)8-11(9-13(16)17)14(18)19-3;1-2;/h4-8H,9H2,1-3H3,(H,16,17);1-2H3;/q;;+1/p-1/b11-8+;;
InChIKeyPWKNGZPPUHQDJM-OHENRDTHSA-M
XLogP-1.52
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.35
LogP ≤ 5-1.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

dimethyl 2-[[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]phenyl]methylidene]propanedioate
CID 102189234
2-[[4-(dimethylamino)phenyl]methylidene]butanoic acid
CID 74251589
ethyl 2-[[4-(dimethylamino)phenyl]methylidene]hexanoate
CID 141175136
methyl (2E)-2-[(4-bromophenyl)methylidene]-4-oxopentanoate
CID 16664755
dimethyl (2E,5E)-4-[[4-(dimethylamino)phenyl]methylidene]hepta-2,5-dienedioate
CID 13214379
methyl (2E)-2-[(4-methoxyphenyl)methylidene]-4-oxopentanoate
CID 16664758
dimethyl 2-benzylidenebutanedioate
CID 4688794
methyl 4-[(E)-2-[4-(dimethylamino)phenyl]-2-(4-methoxycarbonylphenyl)ethenyl]benzoate
CID 171662104
methyl (E)-2-[(4-chlorobenzoyl)amino]-3-[4-(dimethylamino)phenyl]prop-2-enoate
CID 10522438
methyl (Z)-3-(4-methylphenyl)-2-(sulfanylmethyl)prop-2-enoate
CID 42598287
methyl 5-[4-(dimethylamino)phenyl]-2-methoxypenta-2,4-dienoate
CID 54003610
diethyl 2,4-bis[[4-(dimethylamino)phenyl]methylidene]-3-oxopentanedioate
CID 139627313

Frequently Asked Questions

What is the IUPAC name of sodium;(E)-4-[4-(dimethylamino)phenyl]-3-methoxycarbonylbut-3-enoate;ethane?
The IUPAC name of sodium;(E)-4-[4-(dimethylamino)phenyl]-3-methoxycarbonylbut-3-enoate;ethane (CID 143363746) is sodium;(E)-4-[4-(dimethylamino)phenyl]-3-methoxycarbonylbut-3-enoate;ethane.
What is the SMILES notation for sodium;(E)-4-[4-(dimethylamino)phenyl]-3-methoxycarbonylbut-3-enoate;ethane?
The canonical SMILES for sodium;(E)-4-[4-(dimethylamino)phenyl]-3-methoxycarbonylbut-3-enoate;ethane is CC.COC(=O)/C(=C/c1ccc(N(C)C)cc1)CC(=O)[O-].[Na+].
What is the InChIKey of sodium;(E)-4-[4-(dimethylamino)phenyl]-3-methoxycarbonylbut-3-enoate;ethane?
The InChIKey is PWKNGZPPUHQDJM-OHENRDTHSA-M. The full InChI is InChI=1S/C14H17NO4.C2H6.Na/c1-15(2)12-6-4-10(5-7-12)8-11(9-13(16)17)14(18)19-3;1-2;/h4-8H,9H2,1-3H3,(H,16,17);1-2H3;/q;;+1/p-1/b11-8+;;.
What are the key properties of sodium;(E)-4-[4-(dimethylamino)phenyl]-3-methoxycarbonylbut-3-enoate;ethane?
sodium;(E)-4-[4-(dimethylamino)phenyl]-3-methoxycarbonylbut-3-enoate;ethane has a molecular weight of 315.35 g/mol, XLogP of -1.52, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;(E)-4-[4-(dimethylamino)phenyl]-3-methoxycarbonylbut-3-enoate;ethane is sourced from PubChem (CID 143363746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).