propan-2-yl 5-chloro-6-fluoro-4-methoxycyclohexa-1,5-diene-1-carboxylate

C11H14ClFO3 — CID 163657771

IUPACpropan-2-yl 5-chloro-6-fluoro-4-methoxycyclohexa-1,5-diene-1-carboxylate
SMILESCOC1CC=C(C(=O)OC(C)C)C(F)=C1Cl
InChIInChI=1S/C11H14ClFO3/c1-6(2)16-11(14)7-4-5-8(15-3)9(12)10(7)13/h4,6,8H,5H2,1-3H3
InChIKeyIRSWTDHXKUBLBQ-UHFFFAOYSA-N
MW248.68 g/mol
LogP2.70
Rot. Bonds3

About propan-2-yl 5-chloro-6-fluoro-4-methoxycyclohexa-1,5-diene-1-carboxylate

propan-2-yl 5-chloro-6-fluoro-4-methoxycyclohexa-1,5-diene-1-carboxylate (PubChem CID 163657771) has the molecular formula C11H14ClFO3 and a molecular weight of 248.68 g/mol. Its IUPAC name is propan-2-yl 5-chloro-6-fluoro-4-methoxycyclohexa-1,5-diene-1-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 5-chloro-6-fluoro-4-methoxycyclohexa-1,5-diene-1-carboxylate
PubChem CID163657771
Molecular FormulaC11H14ClFO3
Molecular Weight248.68 g/mol
Exact Mass248.06
IUPAC Namepropan-2-yl 5-chloro-6-fluoro-4-methoxycyclohexa-1,5-diene-1-carboxylate
SMILESCOC1CC=C(C(=O)OC(C)C)C(F)=C1Cl
InChIInChI=1S/C11H14ClFO3/c1-6(2)16-11(14)7-4-5-8(15-3)9(12)10(7)13/h4,6,8H,5H2,1-3H3
InChIKeyIRSWTDHXKUBLBQ-UHFFFAOYSA-N
XLogP2.70
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.68
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Methyl 6-chloro-5-fluorocyclohexa-1,5-diene-1-carboxylate
CID 153603872
5-Methyl-2-(trichloromethyl)-2,3-dihydropyran-6-one
CID 24879848
Methyl 2-chloro-3-methoxy-4-(oxomethylidene)cyclohexa-1,5-diene-1-carboxylate
CID 141243491
propan-2-yl (2Z,3E)-3-chloro-4-ethenyl-2-ethylidene-5-methylhexa-3,5-dienoate
CID 142587147
Propan-2-yl 4-chloro-4-methylcyclohexa-1,5-diene-1-carboxylate
CID 149909313
Methyl 6-chlorocyclohexa-1,5-diene-1-carboxylate
CID 164926116
Propan-2-yl 4,4-dichlorocyclohexa-1,5-diene-1-carboxylate
CID 170551789
Methyl 5-chloro-4-iodooxy-4-methoxycyclohexa-1,5-diene-1-carboxylate
CID 172782171
Methyl 5-chlorocyclohexa-1,5-diene-1-carboxylate
CID 173592300
[(1S,6S)-5-chloro-6-(2-methylprop-2-enoyloxy)cyclohexa-2,4-dien-1-yl] 2-methylprop-2-enoate
CID 12102400
[(1S,6S)-5-chloro-6-(2-methylprop-2-enoyloxy)cyclohexa-2,4-dien-1-yl] (E)-but-2-enoate
CID 12102403
[(1S,6S)-5-chloro-6-prop-2-enoyloxycyclohexa-2,4-dien-1-yl] 3-methylbut-2-enoate
CID 12102404

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 5-chloro-6-fluoro-4-methoxycyclohexa-1,5-diene-1-carboxylate?
The IUPAC name of propan-2-yl 5-chloro-6-fluoro-4-methoxycyclohexa-1,5-diene-1-carboxylate (CID 163657771) is propan-2-yl 5-chloro-6-fluoro-4-methoxycyclohexa-1,5-diene-1-carboxylate.
What is the SMILES notation for propan-2-yl 5-chloro-6-fluoro-4-methoxycyclohexa-1,5-diene-1-carboxylate?
The canonical SMILES for propan-2-yl 5-chloro-6-fluoro-4-methoxycyclohexa-1,5-diene-1-carboxylate is COC1CC=C(C(=O)OC(C)C)C(F)=C1Cl.
What is the InChIKey of propan-2-yl 5-chloro-6-fluoro-4-methoxycyclohexa-1,5-diene-1-carboxylate?
The InChIKey is IRSWTDHXKUBLBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClFO3/c1-6(2)16-11(14)7-4-5-8(15-3)9(12)10(7)13/h4,6,8H,5H2,1-3H3.
What are the key properties of propan-2-yl 5-chloro-6-fluoro-4-methoxycyclohexa-1,5-diene-1-carboxylate?
propan-2-yl 5-chloro-6-fluoro-4-methoxycyclohexa-1,5-diene-1-carboxylate has a molecular weight of 248.68 g/mol, XLogP of 2.70, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 5-chloro-6-fluoro-4-methoxycyclohexa-1,5-diene-1-carboxylate is sourced from PubChem (CID 163657771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).