[4-[2-(difluoromethyl)-4-(6-methoxy-3-pyridinyl)-1,3-oxazol-5-yl]phenyl] butanoate

C20H18F2N2O4 — CID 90710946

IUPAC[4-[2-(difluoromethyl)-4-(6-methoxy-3-pyridinyl)-1,3-oxazol-5-yl]phenyl] butanoate
SMILESCCCC(=O)Oc1ccc(-c2oc(C(F)F)nc2-c2ccc(OC)nc2)cc1
InChIInChI=1S/C20H18F2N2O4/c1-3-4-16(25)27-14-8-5-12(6-9-14)18-17(24-20(28-18)19(21)22)13-7-10-15(26-2)23-11-13/h5-11,19H,3-4H2,1-2H3
InChIKeyAMNVCJUSCAXCJY-UHFFFAOYSA-N
MW388.37 g/mol
LogP5.06
Rot. Bonds7

About [4-[2-(difluoromethyl)-4-(6-methoxy-3-pyridinyl)-1,3-oxazol-5-yl]phenyl] butanoate

[4-[2-(difluoromethyl)-4-(6-methoxy-3-pyridinyl)-1,3-oxazol-5-yl]phenyl] butanoate (PubChem CID 90710946) has the molecular formula C20H18F2N2O4 and a molecular weight of 388.37 g/mol. Its IUPAC name is [4-[2-(difluoromethyl)-4-(6-methoxy-3-pyridinyl)-1,3-oxazol-5-yl]phenyl] butanoate.

Molecular Properties

Compound Name[4-[2-(difluoromethyl)-4-(6-methoxy-3-pyridinyl)-1,3-oxazol-5-yl]phenyl] butanoate
PubChem CID90710946
Molecular FormulaC20H18F2N2O4
Molecular Weight388.37 g/mol
Exact Mass388.12
IUPAC Name[4-[2-(difluoromethyl)-4-(6-methoxy-3-pyridinyl)-1,3-oxazol-5-yl]phenyl] butanoate
SMILESCCCC(=O)Oc1ccc(-c2oc(C(F)F)nc2-c2ccc(OC)nc2)cc1
InChIInChI=1S/C20H18F2N2O4/c1-3-4-16(25)27-14-8-5-12(6-9-14)18-17(24-20(28-18)19(21)22)13-7-10-15(26-2)23-11-13/h5-11,19H,3-4H2,1-2H3
InChIKeyAMNVCJUSCAXCJY-UHFFFAOYSA-N
XLogP5.06
TPSA74.45 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.37
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

2-[4-[2-[cyclopropyl(nitroso)methyl]-4-(6-methoxy-3-pyridinyl)-1,3-oxazol-5-yl]phenoxy]ethylurea
CID 91237321
4-(6-methoxy-3-pyridinyl)-5-pyridin-3-yl-1,3-oxazole-2-carboxylic acid
CID 23110249
1-[4,5-bis(4-methoxyphenyl)-1,3-oxazol-2-yl]ethanol
CID 70885356
methyl 2-(4-methoxyphenyl)-5-(6-methoxy-3-pyridinyl)-1-benzofuran-3-carboxylate
CID 24818793
2-(difluoromethyl)-4,5-diphenyl-1,3-oxazole
CID 18701609
[4-[2-(4-cyanophenyl)pyrimidin-5-yl]phenyl] butanoate
CID 21393231
tert-butyl N-[2-[4-[4-(6-methoxy-3-pyridinyl)-2-(piperidine-1-carbonyl)-1,3-oxazol-5-yl]phenoxy]ethyl]carbamate
CID 86593903
methanesulfonic acid;N-[2-[4-[4-(6-methoxy-3-pyridinyl)-2-(pyridin-2-ylsulfanylmethyl)-1,3-oxazol-5-yl]phenoxy]ethyl]methanesulfonamide
CID 86593912
phenyl butanoate
CID 20354
4,5-bis(4-methoxyphenyl)-1,3-oxazole-2-carboxylic acid
CID 141107611
(2R,3S)-3-(4-butanoyloxyphenyl)oxirane-2-carboxylic acid
CID 57167315
2-[4-(6-methoxy-3-pyridinyl)phenyl]pentanoic acid
CID 68886862

Frequently Asked Questions

What is the IUPAC name of [4-[2-(difluoromethyl)-4-(6-methoxy-3-pyridinyl)-1,3-oxazol-5-yl]phenyl] butanoate?
The IUPAC name of [4-[2-(difluoromethyl)-4-(6-methoxy-3-pyridinyl)-1,3-oxazol-5-yl]phenyl] butanoate (CID 90710946) is [4-[2-(difluoromethyl)-4-(6-methoxy-3-pyridinyl)-1,3-oxazol-5-yl]phenyl] butanoate.
What is the SMILES notation for [4-[2-(difluoromethyl)-4-(6-methoxy-3-pyridinyl)-1,3-oxazol-5-yl]phenyl] butanoate?
The canonical SMILES for [4-[2-(difluoromethyl)-4-(6-methoxy-3-pyridinyl)-1,3-oxazol-5-yl]phenyl] butanoate is CCCC(=O)Oc1ccc(-c2oc(C(F)F)nc2-c2ccc(OC)nc2)cc1.
What is the InChIKey of [4-[2-(difluoromethyl)-4-(6-methoxy-3-pyridinyl)-1,3-oxazol-5-yl]phenyl] butanoate?
The InChIKey is AMNVCJUSCAXCJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F2N2O4/c1-3-4-16(25)27-14-8-5-12(6-9-14)18-17(24-20(28-18)19(21)22)13-7-10-15(26-2)23-11-13/h5-11,19H,3-4H2,1-2H3.
What are the key properties of [4-[2-(difluoromethyl)-4-(6-methoxy-3-pyridinyl)-1,3-oxazol-5-yl]phenyl] butanoate?
[4-[2-(difluoromethyl)-4-(6-methoxy-3-pyridinyl)-1,3-oxazol-5-yl]phenyl] butanoate has a molecular weight of 388.37 g/mol, XLogP of 5.06, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(difluoromethyl)-4-(6-methoxy-3-pyridinyl)-1,3-oxazol-5-yl]phenyl] butanoate is sourced from PubChem (CID 90710946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).