sodium 4-[2,3-dichloro-4-[(E)-2-nitrobut-1-enyl]phenoxy]butanoate

C14H14Cl2NNaO5 — CID 86742221

IUPACsodium 4-[2,3-dichloro-4-[(E)-2-nitrobut-1-enyl]phenoxy]butanoate
SMILESCC/C(=C\c1ccc(OCCCC(=O)[O-])c(Cl)c1Cl)[N+](=O)[O-].[Na+]
InChIInChI=1S/C14H15Cl2NO5.Na/c1-2-10(17(20)21)8-9-5-6-11(14(16)13(9)15)22-7-3-4-12(18)19;/h5-6,8H,2-4,7H2,1H3,(H,18,19);/q;+1/p-1/b10-8+;
InChIKeyCVLBEEHXMKLEAZ-VRTOBVRTSA-M
MW370.16 g/mol
LogP-0.07
Rot. Bonds8

About sodium 4-[2,3-dichloro-4-[(E)-2-nitrobut-1-enyl]phenoxy]butanoate

sodium 4-[2,3-dichloro-4-[(E)-2-nitrobut-1-enyl]phenoxy]butanoate (PubChem CID 86742221) has the molecular formula C14H14Cl2NNaO5 and a molecular weight of 370.16 g/mol. Its IUPAC name is sodium 4-[2,3-dichloro-4-[(E)-2-nitrobut-1-enyl]phenoxy]butanoate.

Molecular Properties

Compound Namesodium 4-[2,3-dichloro-4-[(E)-2-nitrobut-1-enyl]phenoxy]butanoate
PubChem CID86742221
Molecular FormulaC14H14Cl2NNaO5
Molecular Weight370.16 g/mol
Exact Mass369.01
IUPAC Namesodium 4-[2,3-dichloro-4-[(E)-2-nitrobut-1-enyl]phenoxy]butanoate
SMILESCC/C(=C\c1ccc(OCCCC(=O)[O-])c(Cl)c1Cl)[N+](=O)[O-].[Na+]
InChIInChI=1S/C14H15Cl2NO5.Na/c1-2-10(17(20)21)8-9-5-6-11(14(16)13(9)15)22-7-3-4-12(18)19;/h5-6,8H,2-4,7H2,1H3,(H,18,19);/q;+1/p-1/b10-8+;
InChIKeyCVLBEEHXMKLEAZ-VRTOBVRTSA-M
XLogP-0.07
TPSA92.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.16
LogP ≤ 5-0.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

sodium 1-[2,3-dichloro-4-[(E)-2-nitrobut-1-enyl]phenoxy]cyclobutane-1-carboxylate
CID 86742222
3-[2,3-dichloro-4-[(Z)-2-nitroprop-1-enyl]phenoxy]propanoic acid
CID 67914060
sodium 3-[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]propanoate
CID 23718750
1-chloro-4-nitro-2-[(E)-2-nitrobut-1-enyl]benzene
CID 55016924
2-[2-chloro-4-(2-nitrobut-1-enyl)phenoxy]acetic acid
CID 154093782
1,4-dimethoxy-2-[(E)-2-nitrobut-1-enyl]benzene
CID 55016919
1-butoxy-4-[(Z)-2-nitrobut-1-enyl]benzene
CID 55016500
4-(2-chloro-3-formyl-4-nitrophenoxy)butanoyl chloride
CID 54278590
1-methoxy-2-nitro-3-[(Z)-2-nitrobut-1-enyl]benzene
CID 101110358
3,6-dimethoxy-2-(2-nitrobut-1-enyl)pyridine
CID 170310369
4-(4-ethoxyphenoxy)butanoate
CID 2392386
1-nitro-2-(2-nitrobut-1-enyl)benzene
CID 72796209

Frequently Asked Questions

What is the IUPAC name of sodium 4-[2,3-dichloro-4-[(E)-2-nitrobut-1-enyl]phenoxy]butanoate?
The IUPAC name of sodium 4-[2,3-dichloro-4-[(E)-2-nitrobut-1-enyl]phenoxy]butanoate (CID 86742221) is sodium 4-[2,3-dichloro-4-[(E)-2-nitrobut-1-enyl]phenoxy]butanoate.
What is the SMILES notation for sodium 4-[2,3-dichloro-4-[(E)-2-nitrobut-1-enyl]phenoxy]butanoate?
The canonical SMILES for sodium 4-[2,3-dichloro-4-[(E)-2-nitrobut-1-enyl]phenoxy]butanoate is CC/C(=C\c1ccc(OCCCC(=O)[O-])c(Cl)c1Cl)[N+](=O)[O-].[Na+].
What is the InChIKey of sodium 4-[2,3-dichloro-4-[(E)-2-nitrobut-1-enyl]phenoxy]butanoate?
The InChIKey is CVLBEEHXMKLEAZ-VRTOBVRTSA-M. The full InChI is InChI=1S/C14H15Cl2NO5.Na/c1-2-10(17(20)21)8-9-5-6-11(14(16)13(9)15)22-7-3-4-12(18)19;/h5-6,8H,2-4,7H2,1H3,(H,18,19);/q;+1/p-1/b10-8+;.
What are the key properties of sodium 4-[2,3-dichloro-4-[(E)-2-nitrobut-1-enyl]phenoxy]butanoate?
sodium 4-[2,3-dichloro-4-[(E)-2-nitrobut-1-enyl]phenoxy]butanoate has a molecular weight of 370.16 g/mol, XLogP of -0.07, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-[2,3-dichloro-4-[(E)-2-nitrobut-1-enyl]phenoxy]butanoate is sourced from PubChem (CID 86742221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).