sodium 4-[[5-chloro-2-[(4-chloro-2-fluorophenyl)methoxy]phenyl]methyl]-2,3-dihydro-1,4-benzoxazine-8-carboxylate

C23H17Cl2FNNaO4 — CID 129068815

IUPACsodium 4-[[5-chloro-2-[(4-chloro-2-fluorophenyl)methoxy]phenyl]methyl]-2,3-dihydro-1,4-benzoxazine-8-carboxylate
SMILESO=C([O-])c1cccc2c1OCCN2Cc1cc(Cl)ccc1OCc1ccc(Cl)cc1F.[Na+]
InChIInChI=1S/C23H18Cl2FNO4.Na/c24-16-6-7-21(31-13-14-4-5-17(25)11-19(14)26)15(10-16)12-27-8-9-30-22-18(23(28)29)2-1-3-20(22)27;/h1-7,10-11H,8-9,12-13H2,(H,28,29);/q;+1/p-1
InChIKeyBALRVOOVSRENNS-UHFFFAOYSA-M
MW484.29 g/mol
LogP1.48
Rot. Bonds6

About sodium 4-[[5-chloro-2-[(4-chloro-2-fluorophenyl)methoxy]phenyl]methyl]-2,3-dihydro-1,4-benzoxazine-8-carboxylate

sodium 4-[[5-chloro-2-[(4-chloro-2-fluorophenyl)methoxy]phenyl]methyl]-2,3-dihydro-1,4-benzoxazine-8-carboxylate (PubChem CID 129068815) has the molecular formula C23H17Cl2FNNaO4 and a molecular weight of 484.29 g/mol. Its IUPAC name is sodium 4-[[5-chloro-2-[(4-chloro-2-fluorophenyl)methoxy]phenyl]methyl]-2,3-dihydro-1,4-benzoxazine-8-carboxylate.

Molecular Properties

Compound Namesodium 4-[[5-chloro-2-[(4-chloro-2-fluorophenyl)methoxy]phenyl]methyl]-2,3-dihydro-1,4-benzoxazine-8-carboxylate
PubChem CID129068815
Molecular FormulaC23H17Cl2FNNaO4
Molecular Weight484.29 g/mol
Exact Mass483.04
IUPAC Namesodium 4-[[5-chloro-2-[(4-chloro-2-fluorophenyl)methoxy]phenyl]methyl]-2,3-dihydro-1,4-benzoxazine-8-carboxylate
SMILESO=C([O-])c1cccc2c1OCCN2Cc1cc(Cl)ccc1OCc1ccc(Cl)cc1F.[Na+]
InChIInChI=1S/C23H18Cl2FNO4.Na/c24-16-6-7-21(31-13-14-4-5-17(25)11-19(14)26)15(10-16)12-27-8-9-30-22-18(23(28)29)2-1-3-20(22)27;/h1-7,10-11H,8-9,12-13H2,(H,28,29);/q;+1/p-1
InChIKeyBALRVOOVSRENNS-UHFFFAOYSA-M
XLogP1.48
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.29
LogP ≤ 51.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze sodium 4-[[5-chloro-2-[(4-chloro-2-fluorophenyl)methoxy]phenyl]methyl]-2,3-dihydro-1,4-benzoxazine-8-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of sodium 4-[[5-chloro-2-[(4-chloro-2-fluorophenyl)methoxy]phenyl]methyl]-2,3-dihydro-1,4-benzoxazine-8-carboxylate?
The IUPAC name of sodium 4-[[5-chloro-2-[(4-chloro-2-fluorophenyl)methoxy]phenyl]methyl]-2,3-dihydro-1,4-benzoxazine-8-carboxylate (CID 129068815) is sodium 4-[[5-chloro-2-[(4-chloro-2-fluorophenyl)methoxy]phenyl]methyl]-2,3-dihydro-1,4-benzoxazine-8-carboxylate.
What is the SMILES notation for sodium 4-[[5-chloro-2-[(4-chloro-2-fluorophenyl)methoxy]phenyl]methyl]-2,3-dihydro-1,4-benzoxazine-8-carboxylate?
The canonical SMILES for sodium 4-[[5-chloro-2-[(4-chloro-2-fluorophenyl)methoxy]phenyl]methyl]-2,3-dihydro-1,4-benzoxazine-8-carboxylate is O=C([O-])c1cccc2c1OCCN2Cc1cc(Cl)ccc1OCc1ccc(Cl)cc1F.[Na+].
What is the InChIKey of sodium 4-[[5-chloro-2-[(4-chloro-2-fluorophenyl)methoxy]phenyl]methyl]-2,3-dihydro-1,4-benzoxazine-8-carboxylate?
The InChIKey is BALRVOOVSRENNS-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H18Cl2FNO4.Na/c24-16-6-7-21(31-13-14-4-5-17(25)11-19(14)26)15(10-16)12-27-8-9-30-22-18(23(28)29)2-1-3-20(22)27;/h1-7,10-11H,8-9,12-13H2,(H,28,29);/q;+1/p-1.
What are the key properties of sodium 4-[[5-chloro-2-[(4-chloro-2-fluorophenyl)methoxy]phenyl]methyl]-2,3-dihydro-1,4-benzoxazine-8-carboxylate?
sodium 4-[[5-chloro-2-[(4-chloro-2-fluorophenyl)methoxy]phenyl]methyl]-2,3-dihydro-1,4-benzoxazine-8-carboxylate has a molecular weight of 484.29 g/mol, XLogP of 1.48, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-[[5-chloro-2-[(4-chloro-2-fluorophenyl)methoxy]phenyl]methyl]-2,3-dihydro-1,4-benzoxazine-8-carboxylate is sourced from PubChem (CID 129068815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).