sodium 2-[2-[4-[[3-(1,1-difluoroethyl)phenyl]methyl]-3-oxo-1,4-benzoxazin-2-yl]ethoxy]benzoate

C26H22F2NNaO5 — CID 142097406

IUPACsodium 2-[2-[4-[[3-(1,1-difluoroethyl)phenyl]methyl]-3-oxo-1,4-benzoxazin-2-yl]ethoxy]benzoate
SMILESCC(F)(F)c1cccc(CN2C(=O)C(CCOc3ccccc3C(=O)[O-])Oc3ccccc32)c1.[Na+]
InChIInChI=1S/C26H23F2NO5.Na/c1-26(27,28)18-8-6-7-17(15-18)16-29-20-10-3-5-12-22(20)34-23(24(29)30)13-14-33-21-11-4-2-9-19(21)25(31)32;/h2-12,15,23H,13-14,16H2,1H3,(H,31,32);/q;+1/p-1
InChIKeyVKKSAKFOYFDVQE-UHFFFAOYSA-M
MW489.45 g/mol
LogP0.93
Rot. Bonds8

About sodium 2-[2-[4-[[3-(1,1-difluoroethyl)phenyl]methyl]-3-oxo-1,4-benzoxazin-2-yl]ethoxy]benzoate

sodium 2-[2-[4-[[3-(1,1-difluoroethyl)phenyl]methyl]-3-oxo-1,4-benzoxazin-2-yl]ethoxy]benzoate (PubChem CID 142097406) has the molecular formula C26H22F2NNaO5 and a molecular weight of 489.45 g/mol. Its IUPAC name is sodium 2-[2-[4-[[3-(1,1-difluoroethyl)phenyl]methyl]-3-oxo-1,4-benzoxazin-2-yl]ethoxy]benzoate.

Molecular Properties

Compound Namesodium 2-[2-[4-[[3-(1,1-difluoroethyl)phenyl]methyl]-3-oxo-1,4-benzoxazin-2-yl]ethoxy]benzoate
PubChem CID142097406
Molecular FormulaC26H22F2NNaO5
Molecular Weight489.45 g/mol
Exact Mass489.14
IUPAC Namesodium 2-[2-[4-[[3-(1,1-difluoroethyl)phenyl]methyl]-3-oxo-1,4-benzoxazin-2-yl]ethoxy]benzoate
SMILESCC(F)(F)c1cccc(CN2C(=O)C(CCOc3ccccc3C(=O)[O-])Oc3ccccc32)c1.[Na+]
InChIInChI=1S/C26H23F2NO5.Na/c1-26(27,28)18-8-6-7-17(15-18)16-29-20-10-3-5-12-22(20)34-23(24(29)30)13-14-33-21-11-4-2-9-19(21)25(31)32;/h2-12,15,23H,13-14,16H2,1H3,(H,31,32);/q;+1/p-1
InChIKeyVKKSAKFOYFDVQE-UHFFFAOYSA-M
XLogP0.93
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.45
LogP ≤ 50.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze sodium 2-[2-[4-[[3-(1,1-difluoroethyl)phenyl]methyl]-3-oxo-1,4-benzoxazin-2-yl]ethoxy]benzoate with MolForge

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Related Compounds

4-[[3-(1,1-difluoroethyl)phenyl]methyl]-2-(2-hydroxyethyl)-1,4-benzoxazin-3-one
CID 142097409
methyl 2-[2-[2-[4-[(3-chlorophenyl)methyl]-3-oxo-1,4-benzoxazin-2-yl]ethoxy]phenyl]acetate
CID 67637861
(2S)-4-[(3-fluorophenyl)methyl]-2-(2-hydroxyethyl)-1,4-benzoxazin-3-one
CID 93052119
methyl 2-[2-[2-(4-hexyl-3-oxo-1,4-benzoxazin-2-yl)ethoxy]phenyl]-2-oxoacetate
CID 20580627
2-[2-[2-[4-(2-hydroxyethyl)-3-oxo-1,4-benzoxazin-2-yl]ethoxy]phenyl]acetic acid
CID 11187864
2-[1-[4-[2-[4-[(3-nitrophenyl)methyl]-3-oxo-1,4-benzoxazin-2-yl]ethoxy]phenyl]ethyl]guanidine
CID 67623521
2-[2-[2-[(2S)-4-hexyl-3-oxo-1,4-benzoxazin-2-yl]ethoxy]phenyl]acetic acid
CID 10273040
2-ethyl-4-[(4-fluorophenyl)methyl]-1,4-benzoxazin-3-one
CID 4278808
methyl 2-[4-[(4-methylphenyl)methyl]-3-oxo-1,4-benzoxazin-2-yl]acetate
CID 3237918
methyl 2-[(2R)-3-oxo-4-(pyrimidin-2-ylmethyl)-1,4-benzoxazin-2-yl]acetate
CID 97197671
sodium 2-(2,2,2-trifluoroethoxy)benzoate
CID 23667245
2-[2-[2-(diethoxyphosphorylmethyl)phenoxy]ethyl]-4-hexyl-1,4-benzoxazin-3-one
CID 20580614

Frequently Asked Questions

What is the IUPAC name of sodium 2-[2-[4-[[3-(1,1-difluoroethyl)phenyl]methyl]-3-oxo-1,4-benzoxazin-2-yl]ethoxy]benzoate?
The IUPAC name of sodium 2-[2-[4-[[3-(1,1-difluoroethyl)phenyl]methyl]-3-oxo-1,4-benzoxazin-2-yl]ethoxy]benzoate (CID 142097406) is sodium 2-[2-[4-[[3-(1,1-difluoroethyl)phenyl]methyl]-3-oxo-1,4-benzoxazin-2-yl]ethoxy]benzoate.
What is the SMILES notation for sodium 2-[2-[4-[[3-(1,1-difluoroethyl)phenyl]methyl]-3-oxo-1,4-benzoxazin-2-yl]ethoxy]benzoate?
The canonical SMILES for sodium 2-[2-[4-[[3-(1,1-difluoroethyl)phenyl]methyl]-3-oxo-1,4-benzoxazin-2-yl]ethoxy]benzoate is CC(F)(F)c1cccc(CN2C(=O)C(CCOc3ccccc3C(=O)[O-])Oc3ccccc32)c1.[Na+].
What is the InChIKey of sodium 2-[2-[4-[[3-(1,1-difluoroethyl)phenyl]methyl]-3-oxo-1,4-benzoxazin-2-yl]ethoxy]benzoate?
The InChIKey is VKKSAKFOYFDVQE-UHFFFAOYSA-M. The full InChI is InChI=1S/C26H23F2NO5.Na/c1-26(27,28)18-8-6-7-17(15-18)16-29-20-10-3-5-12-22(20)34-23(24(29)30)13-14-33-21-11-4-2-9-19(21)25(31)32;/h2-12,15,23H,13-14,16H2,1H3,(H,31,32);/q;+1/p-1.
What are the key properties of sodium 2-[2-[4-[[3-(1,1-difluoroethyl)phenyl]methyl]-3-oxo-1,4-benzoxazin-2-yl]ethoxy]benzoate?
sodium 2-[2-[4-[[3-(1,1-difluoroethyl)phenyl]methyl]-3-oxo-1,4-benzoxazin-2-yl]ethoxy]benzoate has a molecular weight of 489.45 g/mol, XLogP of 0.93, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-[2-[4-[[3-(1,1-difluoroethyl)phenyl]methyl]-3-oxo-1,4-benzoxazin-2-yl]ethoxy]benzoate is sourced from PubChem (CID 142097406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).