sodium 5-[(5-chloro-2-phenylmethoxyphenyl)methyl]-4-methylfuran-2-carboxylate

C20H16ClNaO4 — CID 23667790

IUPACsodium 5-[(5-chloro-2-phenylmethoxyphenyl)methyl]-4-methylfuran-2-carboxylate
SMILESCc1cc(C(=O)[O-])oc1Cc1cc(Cl)ccc1OCc1ccccc1.[Na+]
InChIInChI=1S/C20H17ClO4.Na/c1-13-9-19(20(22)23)25-18(13)11-15-10-16(21)7-8-17(15)24-12-14-5-3-2-4-6-14;/h2-10H,11-12H2,1H3,(H,22,23);/q;+1/p-1
InChIKeyXKRBCHJTGABSNC-UHFFFAOYSA-M
MW378.79 g/mol
LogP0.78
Rot. Bonds6

About sodium 5-[(5-chloro-2-phenylmethoxyphenyl)methyl]-4-methylfuran-2-carboxylate

sodium 5-[(5-chloro-2-phenylmethoxyphenyl)methyl]-4-methylfuran-2-carboxylate (PubChem CID 23667790) has the molecular formula C20H16ClNaO4 and a molecular weight of 378.79 g/mol. Its IUPAC name is sodium 5-[(5-chloro-2-phenylmethoxyphenyl)methyl]-4-methylfuran-2-carboxylate.

Molecular Properties

Compound Namesodium 5-[(5-chloro-2-phenylmethoxyphenyl)methyl]-4-methylfuran-2-carboxylate
PubChem CID23667790
Molecular FormulaC20H16ClNaO4
Molecular Weight378.79 g/mol
Exact Mass378.06
IUPAC Namesodium 5-[(5-chloro-2-phenylmethoxyphenyl)methyl]-4-methylfuran-2-carboxylate
SMILESCc1cc(C(=O)[O-])oc1Cc1cc(Cl)ccc1OCc1ccccc1.[Na+]
InChIInChI=1S/C20H17ClO4.Na/c1-13-9-19(20(22)23)25-18(13)11-15-10-16(21)7-8-17(15)24-12-14-5-3-2-4-6-14;/h2-10H,11-12H2,1H3,(H,22,23);/q;+1/p-1
InChIKeyXKRBCHJTGABSNC-UHFFFAOYSA-M
XLogP0.78
TPSA62.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.79
LogP ≤ 50.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of sodium 5-[(5-chloro-2-phenylmethoxyphenyl)methyl]-4-methylfuran-2-carboxylate?
The IUPAC name of sodium 5-[(5-chloro-2-phenylmethoxyphenyl)methyl]-4-methylfuran-2-carboxylate (CID 23667790) is sodium 5-[(5-chloro-2-phenylmethoxyphenyl)methyl]-4-methylfuran-2-carboxylate.
What is the SMILES notation for sodium 5-[(5-chloro-2-phenylmethoxyphenyl)methyl]-4-methylfuran-2-carboxylate?
The canonical SMILES for sodium 5-[(5-chloro-2-phenylmethoxyphenyl)methyl]-4-methylfuran-2-carboxylate is Cc1cc(C(=O)[O-])oc1Cc1cc(Cl)ccc1OCc1ccccc1.[Na+].
What is the InChIKey of sodium 5-[(5-chloro-2-phenylmethoxyphenyl)methyl]-4-methylfuran-2-carboxylate?
The InChIKey is XKRBCHJTGABSNC-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H17ClO4.Na/c1-13-9-19(20(22)23)25-18(13)11-15-10-16(21)7-8-17(15)24-12-14-5-3-2-4-6-14;/h2-10H,11-12H2,1H3,(H,22,23);/q;+1/p-1.
What are the key properties of sodium 5-[(5-chloro-2-phenylmethoxyphenyl)methyl]-4-methylfuran-2-carboxylate?
sodium 5-[(5-chloro-2-phenylmethoxyphenyl)methyl]-4-methylfuran-2-carboxylate has a molecular weight of 378.79 g/mol, XLogP of 0.78, 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-phenylmethoxyphenyl)methyl]-4-methylfuran-2-carboxylate is sourced from PubChem (CID 23667790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).