ethyl 2,2-difluoro-3-[3-(3-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]propanoate

C15H17F2NO4 — CID 162417699

IUPACethyl 2,2-difluoro-3-[3-(3-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]propanoate
SMILESCCOC(=O)C(F)(F)CC1CC(c2cccc(OC)c2)=NO1
InChIInChI=1S/C15H17F2NO4/c1-3-21-14(19)15(16,17)9-12-8-13(18-22-12)10-5-4-6-11(7-10)20-2/h4-7,12H,3,8-9H2,1-2H3
InChIKeyFUJWUCSVKKWJKV-UHFFFAOYSA-N
MW313.30 g/mol
LogP2.78
Rot. Bonds6

About ethyl 2,2-difluoro-3-[3-(3-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]propanoate

ethyl 2,2-difluoro-3-[3-(3-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]propanoate (PubChem CID 162417699) has the molecular formula C15H17F2NO4 and a molecular weight of 313.30 g/mol. Its IUPAC name is ethyl 2,2-difluoro-3-[3-(3-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]propanoate.

Molecular Properties

Compound Nameethyl 2,2-difluoro-3-[3-(3-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]propanoate
PubChem CID162417699
Molecular FormulaC15H17F2NO4
Molecular Weight313.30 g/mol
Exact Mass313.11
IUPAC Nameethyl 2,2-difluoro-3-[3-(3-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]propanoate
SMILESCCOC(=O)C(F)(F)CC1CC(c2cccc(OC)c2)=NO1
InChIInChI=1S/C15H17F2NO4/c1-3-21-14(19)15(16,17)9-12-8-13(18-22-12)10-5-4-6-11(7-10)20-2/h4-7,12H,3,8-9H2,1-2H3
InChIKeyFUJWUCSVKKWJKV-UHFFFAOYSA-N
XLogP2.78
TPSA57.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.30
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl 2,2-difluoro-3-[3-(3-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]propanoate with MolForge

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Related Compounds

(4Z)-4-[4-[(E)-1-(3-methoxy-4-methylphenyl)ethylideneamino]oxybutoxyimino]-4-phenylbutanoic acid
CID 46216832
(4Z)-4-[4-[(E)-1-(4-fluoro-3-methoxyphenyl)ethylideneamino]oxybutoxyimino]-4-phenylbutanoic acid
CID 46229903
(2Z)-2-(N-hydroxyimino)-3-(3-methoxyphenyl)propanoic acid
CID 127047495
2-(3-(4-Methoxyphenyl)-4,5-dihydroisoxazol-5-yl)acetic acid
CID 10847334
(E)-ethyl 6-methoxy-1-(methoxyimino)-3-phenyl-1H-indene-2-carboxylate
CID 44443517
Methyl 2-[3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetate
CID 10538568
Methyl 3-(3,4-dimethoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxylate
CID 54122801
3-(4-methoxyphenyl)isoxazol-5(4H)-one
CID 459101
ethyl 3-(4-methoxyphenyl)-5,6-dihydro-4H-oxazine-6-carboxylate
CID 25197795
ethyl 3-(3,4-dimethoxyphenyl)-5,6-dihydro-4H-oxazine-6-carboxylate
CID 25197797
Ethyl 5-[4-(3-fluoro-4-methoxyphenyl)phenyl]-4,5-dihydro-1,2-oxazole-3-carboxylate
CID 25270954
Butyl 2-[3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetate
CID 57397608

Frequently Asked Questions

What is the IUPAC name of ethyl 2,2-difluoro-3-[3-(3-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]propanoate?
The IUPAC name of ethyl 2,2-difluoro-3-[3-(3-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]propanoate (CID 162417699) is ethyl 2,2-difluoro-3-[3-(3-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]propanoate.
What is the SMILES notation for ethyl 2,2-difluoro-3-[3-(3-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]propanoate?
The canonical SMILES for ethyl 2,2-difluoro-3-[3-(3-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]propanoate is CCOC(=O)C(F)(F)CC1CC(c2cccc(OC)c2)=NO1.
What is the InChIKey of ethyl 2,2-difluoro-3-[3-(3-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]propanoate?
The InChIKey is FUJWUCSVKKWJKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F2NO4/c1-3-21-14(19)15(16,17)9-12-8-13(18-22-12)10-5-4-6-11(7-10)20-2/h4-7,12H,3,8-9H2,1-2H3.
What are the key properties of ethyl 2,2-difluoro-3-[3-(3-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]propanoate?
ethyl 2,2-difluoro-3-[3-(3-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]propanoate has a molecular weight of 313.30 g/mol, XLogP of 2.78, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,2-difluoro-3-[3-(3-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]propanoate is sourced from PubChem (CID 162417699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).