4-[3-(2-cyclopropylethyl)-4-[2-(difluoromethyl)-3-ethoxyphenyl]anilino]oxane-4-carboxylic acid

C26H31F2NO4 — CID 169291894

IUPAC4-[3-(2-cyclopropylethyl)-4-[2-(difluoromethyl)-3-ethoxyphenyl]anilino]oxane-4-carboxylic acid
SMILESCCOc1cccc(-c2ccc(NC3(C(=O)O)CCOCC3)cc2CCC2CC2)c1C(F)F
InChIInChI=1S/C26H31F2NO4/c1-2-33-22-5-3-4-21(23(22)24(27)28)20-11-10-19(16-18(20)9-8-17-6-7-17)29-26(25(30)31)12-14-32-15-13-26/h3-5,10-11,16-17,24,29H,2,6-9,12-15H2,1H3,(H,30,31)
InChIKeyHRBZXPCCJNWYHL-UHFFFAOYSA-N
MW459.53 g/mol
LogP6.08
Rot. Bonds10

About 4-[3-(2-cyclopropylethyl)-4-[2-(difluoromethyl)-3-ethoxyphenyl]anilino]oxane-4-carboxylic acid

4-[3-(2-cyclopropylethyl)-4-[2-(difluoromethyl)-3-ethoxyphenyl]anilino]oxane-4-carboxylic acid (PubChem CID 169291894) has the molecular formula C26H31F2NO4 and a molecular weight of 459.53 g/mol. Its IUPAC name is 4-[3-(2-cyclopropylethyl)-4-[2-(difluoromethyl)-3-ethoxyphenyl]anilino]oxane-4-carboxylic acid.

Molecular Properties

Compound Name4-[3-(2-cyclopropylethyl)-4-[2-(difluoromethyl)-3-ethoxyphenyl]anilino]oxane-4-carboxylic acid
PubChem CID169291894
Molecular FormulaC26H31F2NO4
Molecular Weight459.53 g/mol
Exact Mass459.22
IUPAC Name4-[3-(2-cyclopropylethyl)-4-[2-(difluoromethyl)-3-ethoxyphenyl]anilino]oxane-4-carboxylic acid
SMILESCCOc1cccc(-c2ccc(NC3(C(=O)O)CCOCC3)cc2CCC2CC2)c1C(F)F
InChIInChI=1S/C26H31F2NO4/c1-2-33-22-5-3-4-21(23(22)24(27)28)20-11-10-19(16-18(20)9-8-17-6-7-17)29-26(25(30)31)12-14-32-15-13-26/h3-5,10-11,16-17,24,29H,2,6-9,12-15H2,1H3,(H,30,31)
InChIKeyHRBZXPCCJNWYHL-UHFFFAOYSA-N
XLogP6.08
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.53
LogP ≤ 56.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[5-[(3,5-Difluorophenyl)methyl]-2-(oxaldehydoylamino)phenoxy]butanoic acid
CID 53843846
4-[5-(3-Fluoro-5-phenylphenyl)-2-(oxaldehydoylamino)-4-propylphenoxy]butanoic acid
CID 54148081
2-[3-(3-Ethoxy-3-oxopropyl)-4-[4-(trifluoromethoxy)phenyl]anilino]-2-oxoacetic acid
CID 68874777
N-[3,4-dimethyl-2-[3-(trifluoromethyl)phenoxy]phenyl]cyclopropanecarboxamide
CID 69109698
2-Methyl-2-[2-methyl-4-[1-oxo-1-[4-phenyl-3-(trifluoromethyl)anilino]propan-2-yl]oxyphenoxy]propanoic acid
CID 142690888
cis-(1R,2S)-2-[3-[[hydroxy-[3-(2-phenylethoxy)-2-propan-2-ylphenyl]methyl]amino]-4-(trifluoromethyl)phenyl]cyclopropane-1-carboxylic acid
CID 155451608
2-[4-[(3-Phenylmethoxyphenyl)methylamino]phenyl]cyclopropane-1-carboxylic acid;2,2,2-trifluoroacetic acid
CID 159194956
2-cyclopropyl-N-(4-ethenyl-3-methylphenyl)-2-hydroxyacetamide;1-(1,1-difluoroethoxy)-3-methylbenzene;formaldehyde;propane
CID 169204812
3-[4-[4-(Difluoromethyl)-3-methoxyphenyl]-3-(phenylmethoxymethyl)anilino]propanoic acid
CID 169291901
4-[3-(Cyclopropyloxymethyl)-4-[3-ethoxy-2-(trifluoromethyl)phenyl]anilino]oxane-4-carboxylic acid
CID 169291903
1-[3-(Cyclopentyloxymethyl)-4-[2-(difluoromethyl)-3-ethoxyphenyl]anilino]cyclopropane-1-carboxylic acid
CID 169291904
1-[3-(Cyclopropyloxymethyl)-4-(3-ethoxy-2-methylphenyl)anilino]-4,4-difluorocyclohexane-1-carboxylic acid
CID 169291909

Frequently Asked Questions

What is the IUPAC name of 4-[3-(2-cyclopropylethyl)-4-[2-(difluoromethyl)-3-ethoxyphenyl]anilino]oxane-4-carboxylic acid?
The IUPAC name of 4-[3-(2-cyclopropylethyl)-4-[2-(difluoromethyl)-3-ethoxyphenyl]anilino]oxane-4-carboxylic acid (CID 169291894) is 4-[3-(2-cyclopropylethyl)-4-[2-(difluoromethyl)-3-ethoxyphenyl]anilino]oxane-4-carboxylic acid.
What is the SMILES notation for 4-[3-(2-cyclopropylethyl)-4-[2-(difluoromethyl)-3-ethoxyphenyl]anilino]oxane-4-carboxylic acid?
The canonical SMILES for 4-[3-(2-cyclopropylethyl)-4-[2-(difluoromethyl)-3-ethoxyphenyl]anilino]oxane-4-carboxylic acid is CCOc1cccc(-c2ccc(NC3(C(=O)O)CCOCC3)cc2CCC2CC2)c1C(F)F.
What is the InChIKey of 4-[3-(2-cyclopropylethyl)-4-[2-(difluoromethyl)-3-ethoxyphenyl]anilino]oxane-4-carboxylic acid?
The InChIKey is HRBZXPCCJNWYHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31F2NO4/c1-2-33-22-5-3-4-21(23(22)24(27)28)20-11-10-19(16-18(20)9-8-17-6-7-17)29-26(25(30)31)12-14-32-15-13-26/h3-5,10-11,16-17,24,29H,2,6-9,12-15H2,1H3,(H,30,31).
What are the key properties of 4-[3-(2-cyclopropylethyl)-4-[2-(difluoromethyl)-3-ethoxyphenyl]anilino]oxane-4-carboxylic acid?
4-[3-(2-cyclopropylethyl)-4-[2-(difluoromethyl)-3-ethoxyphenyl]anilino]oxane-4-carboxylic acid has a molecular weight of 459.53 g/mol, XLogP of 6.08, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2-cyclopropylethyl)-4-[2-(difluoromethyl)-3-ethoxyphenyl]anilino]oxane-4-carboxylic acid is sourced from PubChem (CID 169291894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).