sodium 4-[3-(4-cyanophenoxy)anilino]-4-oxobutanoate

C17H13N2NaO4 — CID 166181915

IUPACsodium 4-[3-(4-cyanophenoxy)anilino]-4-oxobutanoate
SMILESN#Cc1ccc(Oc2cccc(NC(=O)CCC(=O)[O-])c2)cc1.[Na+]
InChIInChI=1S/C17H14N2O4.Na/c18-11-12-4-6-14(7-5-12)23-15-3-1-2-13(10-15)19-16(20)8-9-17(21)22;/h1-7,10H,8-9H2,(H,19,20)(H,21,22);/q;+1/p-1
InChIKeyZKOHANGPSJHINH-UHFFFAOYSA-M
MW332.29 g/mol
LogP-1.18
Rot. Bonds6

About sodium 4-[3-(4-cyanophenoxy)anilino]-4-oxobutanoate

sodium 4-[3-(4-cyanophenoxy)anilino]-4-oxobutanoate (PubChem CID 166181915) has the molecular formula C17H13N2NaO4 and a molecular weight of 332.29 g/mol. Its IUPAC name is sodium 4-[3-(4-cyanophenoxy)anilino]-4-oxobutanoate.

Molecular Properties

Compound Namesodium 4-[3-(4-cyanophenoxy)anilino]-4-oxobutanoate
PubChem CID166181915
Molecular FormulaC17H13N2NaO4
Molecular Weight332.29 g/mol
Exact Mass332.08
IUPAC Namesodium 4-[3-(4-cyanophenoxy)anilino]-4-oxobutanoate
SMILESN#Cc1ccc(Oc2cccc(NC(=O)CCC(=O)[O-])c2)cc1.[Na+]
InChIInChI=1S/C17H14N2O4.Na/c18-11-12-4-6-14(7-5-12)23-15-3-1-2-13(10-15)19-16(20)8-9-17(21)22;/h1-7,10H,8-9H2,(H,19,20)(H,21,22);/q;+1/p-1
InChIKeyZKOHANGPSJHINH-UHFFFAOYSA-M
XLogP-1.18
TPSA102.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.29
LogP ≤ 5-1.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[3-[[3-(4-cyanophenoxy)anilino]sulfanylamino]phenoxy]benzonitrile
CID 126674701
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4-chloro-N-(3-phenoxyphenyl)butanamide
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N-[4-(4-cyanophenoxy)phenyl]-3-pyridin-3-ylpropanamide
CID 48872559
N-(4-cyanophenyl)-2-(3-methoxyanilino)acetamide
CID 39381074
N-(3-cyanophenyl)-3-(4-iodophenoxy)propanamide
CID 43327324
2-(4-cyanophenoxy)-N-(3-ethylphenyl)acetamide
CID 2100456
N-(4-cyanophenyl)-N'-(3-methoxyphenyl)oxamide
CID 108519400
3-[[2-(4-cyanophenoxy)acetyl]amino]-N-ethylbenzamide
CID 26171733
2-[4-(4-cyanophenyl)phenoxy]-N-(3-fluorophenyl)acetamide
CID 7966651
3-(3-bromophenoxy)-N-(4-cyanophenyl)propanamide
CID 26687164
N-[3-(4-cyanophenoxy)phenyl]-5-cyclopropyl-1,3-oxazole-4-carboxamide
CID 146084505

Frequently Asked Questions

What is the IUPAC name of sodium 4-[3-(4-cyanophenoxy)anilino]-4-oxobutanoate?
The IUPAC name of sodium 4-[3-(4-cyanophenoxy)anilino]-4-oxobutanoate (CID 166181915) is sodium 4-[3-(4-cyanophenoxy)anilino]-4-oxobutanoate.
What is the SMILES notation for sodium 4-[3-(4-cyanophenoxy)anilino]-4-oxobutanoate?
The canonical SMILES for sodium 4-[3-(4-cyanophenoxy)anilino]-4-oxobutanoate is N#Cc1ccc(Oc2cccc(NC(=O)CCC(=O)[O-])c2)cc1.[Na+].
What is the InChIKey of sodium 4-[3-(4-cyanophenoxy)anilino]-4-oxobutanoate?
The InChIKey is ZKOHANGPSJHINH-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H14N2O4.Na/c18-11-12-4-6-14(7-5-12)23-15-3-1-2-13(10-15)19-16(20)8-9-17(21)22;/h1-7,10H,8-9H2,(H,19,20)(H,21,22);/q;+1/p-1.
What are the key properties of sodium 4-[3-(4-cyanophenoxy)anilino]-4-oxobutanoate?
sodium 4-[3-(4-cyanophenoxy)anilino]-4-oxobutanoate has a molecular weight of 332.29 g/mol, XLogP of -1.18, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-[3-(4-cyanophenoxy)anilino]-4-oxobutanoate is sourced from PubChem (CID 166181915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).