(E)-3-(4-cyclohexyloxycarbonyl-2,6-difluorophenyl)prop-2-enoic acid

C16H16F2O4 — CID 169275766

IUPAC(E)-3-(4-cyclohexyloxycarbonyl-2,6-difluorophenyl)prop-2-enoic acid
SMILESO=C(O)/C=C/c1c(F)cc(C(=O)OC2CCCCC2)cc1F
InChIInChI=1S/C16H16F2O4/c17-13-8-10(9-14(18)12(13)6-7-15(19)20)16(21)22-11-4-2-1-3-5-11/h6-9,11H,1-5H2,(H,19,20)/b7-6+
InChIKeyQWBSIPNGTWIXLG-VOTSOKGWSA-N
MW310.30 g/mol
LogP3.55
Rot. Bonds4

About (E)-3-(4-cyclohexyloxycarbonyl-2,6-difluorophenyl)prop-2-enoic acid

(E)-3-(4-cyclohexyloxycarbonyl-2,6-difluorophenyl)prop-2-enoic acid (PubChem CID 169275766) has the molecular formula C16H16F2O4 and a molecular weight of 310.30 g/mol. Its IUPAC name is (E)-3-(4-cyclohexyloxycarbonyl-2,6-difluorophenyl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(4-cyclohexyloxycarbonyl-2,6-difluorophenyl)prop-2-enoic acid
PubChem CID169275766
Molecular FormulaC16H16F2O4
Molecular Weight310.30 g/mol
Exact Mass310.10
IUPAC Name(E)-3-(4-cyclohexyloxycarbonyl-2,6-difluorophenyl)prop-2-enoic acid
SMILESO=C(O)/C=C/c1c(F)cc(C(=O)OC2CCCCC2)cc1F
InChIInChI=1S/C16H16F2O4/c17-13-8-10(9-14(18)12(13)6-7-15(19)20)16(21)22-11-4-2-1-3-5-11/h6-9,11H,1-5H2,(H,19,20)/b7-6+
InChIKeyQWBSIPNGTWIXLG-VOTSOKGWSA-N
XLogP3.55
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.30
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

cyclohexyl 3-amino-5-fluoro-4-methylbenzoate
CID 61310617
cycloheptyl 3-amino-5-fluoro-4-methylbenzoate
CID 61310474
cyclohexyl 3-fluoro-4-methyl-5-sulfamoylbenzoate
CID 65381640
dicyclohexyl 5-chlorosulfonylbenzene-1,3-dicarboxylate
CID 170992105
dicyclododecyl 5-hydroxybenzene-1,3-dicarboxylate
CID 22679066
cyclopentyl 3-amino-5-fluoro-4-methylbenzoate
CID 61309816
cyclobutyl 3,4-difluorobenzoate
CID 174934695
cyclopentyl 3-chlorosulfonyl-5-fluorobenzoate
CID 65398298
cyclopentyl 4-fluorobenzoate
CID 579482
3-(2,6-difluoro-4-hydroxyphenyl)prop-2-enoic acid
CID 169460440
cycloheptyl 3-fluoro-4-nitrobenzoate
CID 63118950
cyclohexyl 2,6-dichloropyridine-4-carboxylate
CID 22157828

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-cyclohexyloxycarbonyl-2,6-difluorophenyl)prop-2-enoic acid?
The IUPAC name of (E)-3-(4-cyclohexyloxycarbonyl-2,6-difluorophenyl)prop-2-enoic acid (CID 169275766) is (E)-3-(4-cyclohexyloxycarbonyl-2,6-difluorophenyl)prop-2-enoic acid.
What is the SMILES notation for (E)-3-(4-cyclohexyloxycarbonyl-2,6-difluorophenyl)prop-2-enoic acid?
The canonical SMILES for (E)-3-(4-cyclohexyloxycarbonyl-2,6-difluorophenyl)prop-2-enoic acid is O=C(O)/C=C/c1c(F)cc(C(=O)OC2CCCCC2)cc1F.
What is the InChIKey of (E)-3-(4-cyclohexyloxycarbonyl-2,6-difluorophenyl)prop-2-enoic acid?
The InChIKey is QWBSIPNGTWIXLG-VOTSOKGWSA-N. The full InChI is InChI=1S/C16H16F2O4/c17-13-8-10(9-14(18)12(13)6-7-15(19)20)16(21)22-11-4-2-1-3-5-11/h6-9,11H,1-5H2,(H,19,20)/b7-6+.
What are the key properties of (E)-3-(4-cyclohexyloxycarbonyl-2,6-difluorophenyl)prop-2-enoic acid?
(E)-3-(4-cyclohexyloxycarbonyl-2,6-difluorophenyl)prop-2-enoic acid has a molecular weight of 310.30 g/mol, XLogP of 3.55, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-cyclohexyloxycarbonyl-2,6-difluorophenyl)prop-2-enoic acid is sourced from PubChem (CID 169275766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).