methyl 2-[(4-chloro-2-fluoro-5-prop-2-enoxyphenyl)-[(4-methyl-3-pyridinyl)methyl]carbamoyl]cyclohexene-1-carboxylate

C25H26ClFN2O4 — CID 54141904

IUPACmethyl 2-[(4-chloro-2-fluoro-5-prop-2-enoxyphenyl)-[(4-methyl-3-pyridinyl)methyl]carbamoyl]cyclohexene-1-carboxylate
SMILESC=CCOc1cc(N(Cc2cnccc2C)C(=O)C2=C(C(=O)OC)CCCC2)c(F)cc1Cl
InChIInChI=1S/C25H26ClFN2O4/c1-4-11-33-23-13-22(21(27)12-20(23)26)29(15-17-14-28-10-9-16(17)2)24(30)18-7-5-6-8-19(18)25(31)32-3/h4,9-10,12-14H,1,5-8,11,15H2,2-3H3
InChIKeyOBRGYWFHJPCGSW-UHFFFAOYSA-N
MW472.94 g/mol
LogP5.32
Rot. Bonds8

About methyl 2-[(4-chloro-2-fluoro-5-prop-2-enoxyphenyl)-[(4-methyl-3-pyridinyl)methyl]carbamoyl]cyclohexene-1-carboxylate

methyl 2-[(4-chloro-2-fluoro-5-prop-2-enoxyphenyl)-[(4-methyl-3-pyridinyl)methyl]carbamoyl]cyclohexene-1-carboxylate (PubChem CID 54141904) has the molecular formula C25H26ClFN2O4 and a molecular weight of 472.94 g/mol. Its IUPAC name is methyl 2-[(4-chloro-2-fluoro-5-prop-2-enoxyphenyl)-[(4-methyl-3-pyridinyl)methyl]carbamoyl]cyclohexene-1-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(4-chloro-2-fluoro-5-prop-2-enoxyphenyl)-[(4-methyl-3-pyridinyl)methyl]carbamoyl]cyclohexene-1-carboxylate
PubChem CID54141904
Molecular FormulaC25H26ClFN2O4
Molecular Weight472.94 g/mol
Exact Mass472.16
IUPAC Namemethyl 2-[(4-chloro-2-fluoro-5-prop-2-enoxyphenyl)-[(4-methyl-3-pyridinyl)methyl]carbamoyl]cyclohexene-1-carboxylate
SMILESC=CCOc1cc(N(Cc2cnccc2C)C(=O)C2=C(C(=O)OC)CCCC2)c(F)cc1Cl
InChIInChI=1S/C25H26ClFN2O4/c1-4-11-33-23-13-22(21(27)12-20(23)26)29(15-17-14-28-10-9-16(17)2)24(30)18-7-5-6-8-19(18)25(31)32-3/h4,9-10,12-14H,1,5-8,11,15H2,2-3H3
InChIKeyOBRGYWFHJPCGSW-UHFFFAOYSA-N
XLogP5.32
TPSA68.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.94
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4-chloro-2-fluoro-5-prop-2-enoxyphenyl)-[(4-methyl-3-pyridinyl)methyl]carbamoyl]cyclohexene-1-carboxylate?
The IUPAC name of methyl 2-[(4-chloro-2-fluoro-5-prop-2-enoxyphenyl)-[(4-methyl-3-pyridinyl)methyl]carbamoyl]cyclohexene-1-carboxylate (CID 54141904) is methyl 2-[(4-chloro-2-fluoro-5-prop-2-enoxyphenyl)-[(4-methyl-3-pyridinyl)methyl]carbamoyl]cyclohexene-1-carboxylate.
What is the SMILES notation for methyl 2-[(4-chloro-2-fluoro-5-prop-2-enoxyphenyl)-[(4-methyl-3-pyridinyl)methyl]carbamoyl]cyclohexene-1-carboxylate?
The canonical SMILES for methyl 2-[(4-chloro-2-fluoro-5-prop-2-enoxyphenyl)-[(4-methyl-3-pyridinyl)methyl]carbamoyl]cyclohexene-1-carboxylate is C=CCOc1cc(N(Cc2cnccc2C)C(=O)C2=C(C(=O)OC)CCCC2)c(F)cc1Cl.
What is the InChIKey of methyl 2-[(4-chloro-2-fluoro-5-prop-2-enoxyphenyl)-[(4-methyl-3-pyridinyl)methyl]carbamoyl]cyclohexene-1-carboxylate?
The InChIKey is OBRGYWFHJPCGSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClFN2O4/c1-4-11-33-23-13-22(21(27)12-20(23)26)29(15-17-14-28-10-9-16(17)2)24(30)18-7-5-6-8-19(18)25(31)32-3/h4,9-10,12-14H,1,5-8,11,15H2,2-3H3.
What are the key properties of methyl 2-[(4-chloro-2-fluoro-5-prop-2-enoxyphenyl)-[(4-methyl-3-pyridinyl)methyl]carbamoyl]cyclohexene-1-carboxylate?
methyl 2-[(4-chloro-2-fluoro-5-prop-2-enoxyphenyl)-[(4-methyl-3-pyridinyl)methyl]carbamoyl]cyclohexene-1-carboxylate has a molecular weight of 472.94 g/mol, XLogP of 5.32, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4-chloro-2-fluoro-5-prop-2-enoxyphenyl)-[(4-methyl-3-pyridinyl)methyl]carbamoyl]cyclohexene-1-carboxylate is sourced from PubChem (CID 54141904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).