methyl 4-fluoro-2-methoxy-6-methyl-5-phenylcyclohexa-2,4-diene-1-carboxylate

C16H17FO3 — CID 142035575

IUPACmethyl 4-fluoro-2-methoxy-6-methyl-5-phenylcyclohexa-2,4-diene-1-carboxylate
SMILESCOC(=O)C1C(OC)=CC(F)=C(c2ccccc2)C1C
InChIInChI=1S/C16H17FO3/c1-10-14(11-7-5-4-6-8-11)12(17)9-13(19-2)15(10)16(18)20-3/h4-10,15H,1-3H3
InChIKeyWOHYOCMFWIBQOO-UHFFFAOYSA-N
MW276.31 g/mol
LogP3.34
Rot. Bonds3

About methyl 4-fluoro-2-methoxy-6-methyl-5-phenylcyclohexa-2,4-diene-1-carboxylate

methyl 4-fluoro-2-methoxy-6-methyl-5-phenylcyclohexa-2,4-diene-1-carboxylate (PubChem CID 142035575) has the molecular formula C16H17FO3 and a molecular weight of 276.31 g/mol. Its IUPAC name is methyl 4-fluoro-2-methoxy-6-methyl-5-phenylcyclohexa-2,4-diene-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-fluoro-2-methoxy-6-methyl-5-phenylcyclohexa-2,4-diene-1-carboxylate
PubChem CID142035575
Molecular FormulaC16H17FO3
Molecular Weight276.31 g/mol
Exact Mass276.12
IUPAC Namemethyl 4-fluoro-2-methoxy-6-methyl-5-phenylcyclohexa-2,4-diene-1-carboxylate
SMILESCOC(=O)C1C(OC)=CC(F)=C(c2ccccc2)C1C
InChIInChI=1S/C16H17FO3/c1-10-14(11-7-5-4-6-8-11)12(17)9-13(19-2)15(10)16(18)20-3/h4-10,15H,1-3H3
InChIKeyWOHYOCMFWIBQOO-UHFFFAOYSA-N
XLogP3.34
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.31
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 246929
Fencibutirol
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Diethyl phenylmalonate
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trans-3-(4-Phenylbutyl)-4-propyloxetan-2-one
CID 154724033
4-Methoxy-3,6-diphenylcyclohex-4-ene-1,2-dione
CID 44583823
2H-Pyran-2-acetic acid, tetrahydro-6-(10-phenyldecyl)-, methyl ester
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Diethyl 2-fluoro-2-phenylmalonate
CID 4246642
Ethyl beta-oxo-alpha-phenylbenzenebutanoate
CID 95325
Ethyl 3-oxo-4-phenyl-2-(propan-2-yl)butanoate
CID 10490780
Mapa
CID 13096216
6-(6-Methoxycarbonyl-1-phenylhexyl)-2,3,5-trimethylbenzoquinone
CID 9864081

Frequently Asked Questions

What is the IUPAC name of methyl 4-fluoro-2-methoxy-6-methyl-5-phenylcyclohexa-2,4-diene-1-carboxylate?
The IUPAC name of methyl 4-fluoro-2-methoxy-6-methyl-5-phenylcyclohexa-2,4-diene-1-carboxylate (CID 142035575) is methyl 4-fluoro-2-methoxy-6-methyl-5-phenylcyclohexa-2,4-diene-1-carboxylate.
What is the SMILES notation for methyl 4-fluoro-2-methoxy-6-methyl-5-phenylcyclohexa-2,4-diene-1-carboxylate?
The canonical SMILES for methyl 4-fluoro-2-methoxy-6-methyl-5-phenylcyclohexa-2,4-diene-1-carboxylate is COC(=O)C1C(OC)=CC(F)=C(c2ccccc2)C1C.
What is the InChIKey of methyl 4-fluoro-2-methoxy-6-methyl-5-phenylcyclohexa-2,4-diene-1-carboxylate?
The InChIKey is WOHYOCMFWIBQOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17FO3/c1-10-14(11-7-5-4-6-8-11)12(17)9-13(19-2)15(10)16(18)20-3/h4-10,15H,1-3H3.
What are the key properties of methyl 4-fluoro-2-methoxy-6-methyl-5-phenylcyclohexa-2,4-diene-1-carboxylate?
methyl 4-fluoro-2-methoxy-6-methyl-5-phenylcyclohexa-2,4-diene-1-carboxylate has a molecular weight of 276.31 g/mol, XLogP of 3.34, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-fluoro-2-methoxy-6-methyl-5-phenylcyclohexa-2,4-diene-1-carboxylate is sourced from PubChem (CID 142035575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).