sodium 4,5-difluoro-2-[[2-(4-fluorophenyl)oxan-4-yl]carbamoyl]benzoate

C19H15F3NNaO4 — CID 167779269

IUPACsodium 4,5-difluoro-2-[[2-(4-fluorophenyl)oxan-4-yl]carbamoyl]benzoate
SMILESO=C([O-])c1cc(F)c(F)cc1C(=O)NC1CCOC(c2ccc(F)cc2)C1.[Na+]
InChIInChI=1S/C19H16F3NO4.Na/c20-11-3-1-10(2-4-11)17-7-12(5-6-27-17)23-18(24)13-8-15(21)16(22)9-14(13)19(25)26;/h1-4,8-9,12,17H,5-7H2,(H,23,24)(H,25,26);/q;+1/p-1
InChIKeyKPDDLXILKIQOHT-UHFFFAOYSA-M
MW401.32 g/mol
LogP-0.88
Rot. Bonds4

About sodium 4,5-difluoro-2-[[2-(4-fluorophenyl)oxan-4-yl]carbamoyl]benzoate

sodium 4,5-difluoro-2-[[2-(4-fluorophenyl)oxan-4-yl]carbamoyl]benzoate (PubChem CID 167779269) has the molecular formula C19H15F3NNaO4 and a molecular weight of 401.32 g/mol. Its IUPAC name is sodium 4,5-difluoro-2-[[2-(4-fluorophenyl)oxan-4-yl]carbamoyl]benzoate.

Molecular Properties

Compound Namesodium 4,5-difluoro-2-[[2-(4-fluorophenyl)oxan-4-yl]carbamoyl]benzoate
PubChem CID167779269
Molecular FormulaC19H15F3NNaO4
Molecular Weight401.32 g/mol
Exact Mass401.09
IUPAC Namesodium 4,5-difluoro-2-[[2-(4-fluorophenyl)oxan-4-yl]carbamoyl]benzoate
SMILESO=C([O-])c1cc(F)c(F)cc1C(=O)NC1CCOC(c2ccc(F)cc2)C1.[Na+]
InChIInChI=1S/C19H16F3NO4.Na/c20-11-3-1-10(2-4-11)17-7-12(5-6-27-17)23-18(24)13-8-15(21)16(22)9-14(13)19(25)26;/h1-4,8-9,12,17H,5-7H2,(H,23,24)(H,25,26);/q;+1/p-1
InChIKeyKPDDLXILKIQOHT-UHFFFAOYSA-M
XLogP-0.88
TPSA78.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.32
LogP ≤ 5-0.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-cyclopropyl-N-[2-(4-fluorophenyl)oxan-4-yl]-1,2-oxazole-3-carboxamide
CID 130188063
N-[(2R,4R)-2-(4-fluorophenyl)oxan-4-yl]-3-pyrrol-1-ylbenzamide
CID 97353435
N-[(2S,4R)-2-(4-fluorophenyl)oxan-4-yl]-3-pyrrol-1-ylbenzamide
CID 97353433
4-[[2-(4-fluorophenyl)oxan-4-yl]carbamoylamino]cyclohexane-1-carboxylic acid
CID 122009820
2-(cyclobutylamino)-N-[2-(4-fluorophenyl)oxan-4-yl]pyridine-4-carboxamide
CID 166254372
(2R,4S)-2-(4-fluorophenyl)-N-methyloxan-4-amine
CID 95335747
2-amino-5-nitro-N-[(2R,4R)-2-phenyloxan-4-yl]benzamide
CID 99829011
1-[(2S,4S)-2-(4-fluorophenyl)oxan-4-yl]-3-(2-thiophen-2-ylethyl)urea
CID 125137586
5-[(2-phenyloxan-4-yl)carbamoyl]thiophene-2-carboxylic acid
CID 120699083
1-(5-fluoro-2-pyridinyl)-3-[(2S,4S)-2-phenyloxan-4-yl]urea
CID 99601199
N-[(2R,6S)-2,6-bis(4-fluorophenyl)oxan-4-yl]acetamide
CID 25098820
1-[(2S,4R)-2-cyclopropyloxan-4-yl]-3-[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]urea
CID 99843111

Frequently Asked Questions

What is the IUPAC name of sodium 4,5-difluoro-2-[[2-(4-fluorophenyl)oxan-4-yl]carbamoyl]benzoate?
The IUPAC name of sodium 4,5-difluoro-2-[[2-(4-fluorophenyl)oxan-4-yl]carbamoyl]benzoate (CID 167779269) is sodium 4,5-difluoro-2-[[2-(4-fluorophenyl)oxan-4-yl]carbamoyl]benzoate.
What is the SMILES notation for sodium 4,5-difluoro-2-[[2-(4-fluorophenyl)oxan-4-yl]carbamoyl]benzoate?
The canonical SMILES for sodium 4,5-difluoro-2-[[2-(4-fluorophenyl)oxan-4-yl]carbamoyl]benzoate is O=C([O-])c1cc(F)c(F)cc1C(=O)NC1CCOC(c2ccc(F)cc2)C1.[Na+].
What is the InChIKey of sodium 4,5-difluoro-2-[[2-(4-fluorophenyl)oxan-4-yl]carbamoyl]benzoate?
The InChIKey is KPDDLXILKIQOHT-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H16F3NO4.Na/c20-11-3-1-10(2-4-11)17-7-12(5-6-27-17)23-18(24)13-8-15(21)16(22)9-14(13)19(25)26;/h1-4,8-9,12,17H,5-7H2,(H,23,24)(H,25,26);/q;+1/p-1.
What are the key properties of sodium 4,5-difluoro-2-[[2-(4-fluorophenyl)oxan-4-yl]carbamoyl]benzoate?
sodium 4,5-difluoro-2-[[2-(4-fluorophenyl)oxan-4-yl]carbamoyl]benzoate has a molecular weight of 401.32 g/mol, XLogP of -0.88, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4,5-difluoro-2-[[2-(4-fluorophenyl)oxan-4-yl]carbamoyl]benzoate is sourced from PubChem (CID 167779269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).