ethyl 2-cyclopropyl-5-ethoxy-4-fluorobenzoate

C14H17FO3 — CID 90422988

IUPACethyl 2-cyclopropyl-5-ethoxy-4-fluorobenzoate
SMILESCCOC(=O)c1cc(OCC)c(F)cc1C1CC1
InChIInChI=1S/C14H17FO3/c1-3-17-13-8-11(14(16)18-4-2)10(7-12(13)15)9-5-6-9/h7-9H,3-6H2,1-2H3
InChIKeyWDRIEQPYJRDVRY-UHFFFAOYSA-N
MW252.28 g/mol
LogP3.28
Rot. Bonds5

About ethyl 2-cyclopropyl-5-ethoxy-4-fluorobenzoate

ethyl 2-cyclopropyl-5-ethoxy-4-fluorobenzoate (PubChem CID 90422988) has the molecular formula C14H17FO3 and a molecular weight of 252.28 g/mol. Its IUPAC name is ethyl 2-cyclopropyl-5-ethoxy-4-fluorobenzoate.

Molecular Properties

Compound Nameethyl 2-cyclopropyl-5-ethoxy-4-fluorobenzoate
PubChem CID90422988
Molecular FormulaC14H17FO3
Molecular Weight252.28 g/mol
Exact Mass252.12
IUPAC Nameethyl 2-cyclopropyl-5-ethoxy-4-fluorobenzoate
SMILESCCOC(=O)c1cc(OCC)c(F)cc1C1CC1
InChIInChI=1S/C14H17FO3/c1-3-17-13-8-11(14(16)18-4-2)10(7-12(13)15)9-5-6-9/h7-9H,3-6H2,1-2H3
InChIKeyWDRIEQPYJRDVRY-UHFFFAOYSA-N
XLogP3.28
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.28
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 2-cyclopropyl-4-(4,4-difluoropiperidin-1-yl)-5-ethoxybenzoate
CID 118897932
ethyl 2-cyclopropyl-4-fluorobenzoate
CID 150607366
ethyl 2-cyclopropylbenzoate
CID 118105330
ethyl 5-ethoxy-2,3-difluoro-4-iodobenzoate
CID 121456257
ethyl 2-amino-5-(2,2-difluoroethoxy)-4-fluorobenzoate
CID 82006440
1-(4-butylcyclohexyl)-4-ethoxy-2,5-difluorobenzene
CID 19103605
ethyl 2-fluoro-4,5-dimethoxybenzoate
CID 163198249
ethyl 8,9-dichloro-1-cyclopropyl-7-fluoro-4-oxoquinolizine-3-carboxylate
CID 10617388
ethyl (4S)-4-(2-ethoxy-5-iodophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 27136407
1,4-diethoxy-2,5-difluorobenzene
CID 58718970
ethyl 4-ethoxy-2,5-dimethylbenzoate
CID 82552309
ethyl 6-ethoxy-1-ethyl-7-fluoro-4-oxoquinoline-3-carboxylate
CID 744481

Frequently Asked Questions

What is the IUPAC name of ethyl 2-cyclopropyl-5-ethoxy-4-fluorobenzoate?
The IUPAC name of ethyl 2-cyclopropyl-5-ethoxy-4-fluorobenzoate (CID 90422988) is ethyl 2-cyclopropyl-5-ethoxy-4-fluorobenzoate.
What is the SMILES notation for ethyl 2-cyclopropyl-5-ethoxy-4-fluorobenzoate?
The canonical SMILES for ethyl 2-cyclopropyl-5-ethoxy-4-fluorobenzoate is CCOC(=O)c1cc(OCC)c(F)cc1C1CC1.
What is the InChIKey of ethyl 2-cyclopropyl-5-ethoxy-4-fluorobenzoate?
The InChIKey is WDRIEQPYJRDVRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FO3/c1-3-17-13-8-11(14(16)18-4-2)10(7-12(13)15)9-5-6-9/h7-9H,3-6H2,1-2H3.
What are the key properties of ethyl 2-cyclopropyl-5-ethoxy-4-fluorobenzoate?
ethyl 2-cyclopropyl-5-ethoxy-4-fluorobenzoate has a molecular weight of 252.28 g/mol, XLogP of 3.28, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-cyclopropyl-5-ethoxy-4-fluorobenzoate is sourced from PubChem (CID 90422988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).