[4-[3-(2,4-dichlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-2-methoxyphenyl] 2-fluorobenzoate

C23H16Cl2FNO4 — CID 25146009

IUPAC[4-[3-(2,4-dichlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-2-methoxyphenyl] 2-fluorobenzoate
SMILESCOc1cc(C2CC(c3ccc(Cl)cc3Cl)=NO2)ccc1OC(=O)c1ccccc1F
InChIInChI=1S/C23H16Cl2FNO4/c1-29-22-10-13(6-9-20(22)30-23(28)16-4-2-3-5-18(16)26)21-12-19(27-31-21)15-8-7-14(24)11-17(15)25/h2-11,21H,12H2,1H3
InChIKeyQDTZMKQOPANOTP-UHFFFAOYSA-N
MW460.29 g/mol
LogP6.23
Rot. Bonds5

About [4-[3-(2,4-dichlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-2-methoxyphenyl] 2-fluorobenzoate

[4-[3-(2,4-dichlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-2-methoxyphenyl] 2-fluorobenzoate (PubChem CID 25146009) has the molecular formula C23H16Cl2FNO4 and a molecular weight of 460.29 g/mol. Its IUPAC name is [4-[3-(2,4-dichlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-2-methoxyphenyl] 2-fluorobenzoate.

Molecular Properties

Compound Name[4-[3-(2,4-dichlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-2-methoxyphenyl] 2-fluorobenzoate
PubChem CID25146009
Molecular FormulaC23H16Cl2FNO4
Molecular Weight460.29 g/mol
Exact Mass459.04
IUPAC Name[4-[3-(2,4-dichlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-2-methoxyphenyl] 2-fluorobenzoate
SMILESCOc1cc(C2CC(c3ccc(Cl)cc3Cl)=NO2)ccc1OC(=O)c1ccccc1F
InChIInChI=1S/C23H16Cl2FNO4/c1-29-22-10-13(6-9-20(22)30-23(28)16-4-2-3-5-18(16)26)21-12-19(27-31-21)15-8-7-14(24)11-17(15)25/h2-11,21H,12H2,1H3
InChIKeyQDTZMKQOPANOTP-UHFFFAOYSA-N
XLogP6.23
TPSA57.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.29
LogP ≤ 56.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [4-[3-(2,4-dichlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-2-methoxyphenyl] 2-fluorobenzoate with MolForge

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Related Compounds

[2-methoxy-4-[(2S)-4-oxo-2,3-dihydro-1H-quinazolin-2-yl]phenyl] 2-fluorobenzoate
CID 7775102
[4-[(Z)-[2-(5-chloro-2-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] 2-fluorobenzoate
CID 126011364
(2-chloro-3-fluorophenyl)-(5-chloro-2-methoxyphenyl)methanone
CID 112694005
(4-bromo-2-chlorophenyl) 2-fluorobenzoate
CID 23011823
4-chloro-2-[5-(3,4-dimethoxyphenyl)-4,5-dihydro-1,2-oxazol-3-yl]-3,5-dimethylphenol
CID 136961721
[4-[[(2-fluorobenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] 2,4-dichlorobenzoate
CID 4290172
(2,4-dichlorophenyl) 2-hydroxybenzoate
CID 520433
[2-methoxy-4-[3-(trifluoromethyl)-4,5-dihydro-1,2-oxazol-5-yl]phenyl] (E)-3-phenylprop-2-enoate
CID 25146309
(5S,10bS)-2-(2,4-dichlorophenyl)-5-(3,4-dimethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 40955065
(2,3-dichlorophenyl) 2-fluorobenzoate
CID 91711756
(6,7-dimethoxy-2-oxochromen-3-yl) 2-fluorobenzoate
CID 11484706
N-(3-chloro-4-fluorophenyl)-3-(2-methoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 19493636

Frequently Asked Questions

What is the IUPAC name of [4-[3-(2,4-dichlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-2-methoxyphenyl] 2-fluorobenzoate?
The IUPAC name of [4-[3-(2,4-dichlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-2-methoxyphenyl] 2-fluorobenzoate (CID 25146009) is [4-[3-(2,4-dichlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-2-methoxyphenyl] 2-fluorobenzoate.
What is the SMILES notation for [4-[3-(2,4-dichlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-2-methoxyphenyl] 2-fluorobenzoate?
The canonical SMILES for [4-[3-(2,4-dichlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-2-methoxyphenyl] 2-fluorobenzoate is COc1cc(C2CC(c3ccc(Cl)cc3Cl)=NO2)ccc1OC(=O)c1ccccc1F.
What is the InChIKey of [4-[3-(2,4-dichlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-2-methoxyphenyl] 2-fluorobenzoate?
The InChIKey is QDTZMKQOPANOTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16Cl2FNO4/c1-29-22-10-13(6-9-20(22)30-23(28)16-4-2-3-5-18(16)26)21-12-19(27-31-21)15-8-7-14(24)11-17(15)25/h2-11,21H,12H2,1H3.
What are the key properties of [4-[3-(2,4-dichlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-2-methoxyphenyl] 2-fluorobenzoate?
[4-[3-(2,4-dichlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-2-methoxyphenyl] 2-fluorobenzoate has a molecular weight of 460.29 g/mol, XLogP of 6.23, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-(2,4-dichlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-2-methoxyphenyl] 2-fluorobenzoate is sourced from PubChem (CID 25146009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).