sodium 5-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]furan-2-carboxylate

C16H16ClNaO4 — CID 23667784

IUPACsodium 5-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]furan-2-carboxylate
SMILESCC(C)COc1ccc(Cl)cc1Cc1ccc(C(=O)[O-])o1.[Na+]
InChIInChI=1S/C16H17ClO4.Na/c1-10(2)9-20-14-5-3-12(17)7-11(14)8-13-4-6-15(21-13)16(18)19;/h3-7,10H,8-9H2,1-2H3,(H,18,19);/q;+1/p-1
InChIKeyZNAWMOKRPGMELU-UHFFFAOYSA-M
MW330.74 g/mol
LogP-0.07
Rot. Bonds6

About sodium 5-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]furan-2-carboxylate

sodium 5-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]furan-2-carboxylate (PubChem CID 23667784) has the molecular formula C16H16ClNaO4 and a molecular weight of 330.74 g/mol. Its IUPAC name is sodium 5-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]furan-2-carboxylate.

Molecular Properties

Compound Namesodium 5-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]furan-2-carboxylate
PubChem CID23667784
Molecular FormulaC16H16ClNaO4
Molecular Weight330.74 g/mol
Exact Mass330.06
IUPAC Namesodium 5-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]furan-2-carboxylate
SMILESCC(C)COc1ccc(Cl)cc1Cc1ccc(C(=O)[O-])o1.[Na+]
InChIInChI=1S/C16H17ClO4.Na/c1-10(2)9-20-14-5-3-12(17)7-11(14)8-13-4-6-15(21-13)16(18)19;/h3-7,10H,8-9H2,1-2H3,(H,18,19);/q;+1/p-1
InChIKeyZNAWMOKRPGMELU-UHFFFAOYSA-M
XLogP-0.07
TPSA62.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.74
LogP ≤ 5-0.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-Chloro-3-methyl-1-benzofuran-2-carboxylic acid
CID 865778
5-Chloro-1-benzofuran-2-carboxylic acid
CID 937838
Sodium 5-[(5-chloro-2-phenylmethoxyphenyl)methyl]furan-2-carboxylate
CID 23667788
Sodium 5-[(5-chloro-2-phenylmethoxyphenyl)methyl]-4-methylfuran-2-carboxylate
CID 23667790
5-(3-Chlorophenyl)furan-2-carboxylic acid
CID 736256
5-(5-Chloro-2-methoxyphenyl)-2-furoic acid
CID 16060151
Ethyl 5-chlorobenzofuran-2-carboxylate
CID 2799299
Ethyl 5-chloro-3-methylbenzofuran-2-carboxylate
CID 15643819
4-Chlorophenyl 1-benzofuran-2-carboxylate
CID 725707
2-Acetylphenyl (4-chloro-2-methylphenoxy)acetate
CID 968997
[Dimethoxyphosphoryl(furan-2-yl)methyl] 2-(4-chloro-2-methylphenoxy)acetate
CID 16109709
Methyl 5-(2-chlorophenyl)furan-2-carboxylate
CID 11345395

Frequently Asked Questions

What is the IUPAC name of sodium 5-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]furan-2-carboxylate?
The IUPAC name of sodium 5-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]furan-2-carboxylate (CID 23667784) is sodium 5-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]furan-2-carboxylate.
What is the SMILES notation for sodium 5-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]furan-2-carboxylate?
The canonical SMILES for sodium 5-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]furan-2-carboxylate is CC(C)COc1ccc(Cl)cc1Cc1ccc(C(=O)[O-])o1.[Na+].
What is the InChIKey of sodium 5-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]furan-2-carboxylate?
The InChIKey is ZNAWMOKRPGMELU-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H17ClO4.Na/c1-10(2)9-20-14-5-3-12(17)7-11(14)8-13-4-6-15(21-13)16(18)19;/h3-7,10H,8-9H2,1-2H3,(H,18,19);/q;+1/p-1.
What are the key properties of sodium 5-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]furan-2-carboxylate?
sodium 5-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]furan-2-carboxylate has a molecular weight of 330.74 g/mol, XLogP of -0.07, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 5-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]furan-2-carboxylate is sourced from PubChem (CID 23667784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).