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

C27H30ClFN2O5 — CID 18328313

IUPAC2-methoxyethyl 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)OCCOC)CCCC2)c(F)cc1Cl
InChIInChI=1S/C27H30ClFN2O5/c1-4-11-35-25-15-24(23(29)14-22(25)28)31(17-19-16-30-10-9-18(19)2)26(32)20-7-5-6-8-21(20)27(33)36-13-12-34-3/h4,9-10,14-16H,1,5-8,11-13,17H2,2-3H3
InChIKeyALWSWWGXGXLXFR-UHFFFAOYSA-N
MW517.00 g/mol
LogP5.34
Rot. Bonds11

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

2-methoxyethyl 2-[(4-chloro-2-fluoro-5-prop-2-enoxyphenyl)-[(4-methyl-3-pyridinyl)methyl]carbamoyl]cyclohexene-1-carboxylate (PubChem CID 18328313) has the molecular formula C27H30ClFN2O5 and a molecular weight of 517.00 g/mol. Its IUPAC name is 2-methoxyethyl 2-[(4-chloro-2-fluoro-5-prop-2-enoxyphenyl)-[(4-methyl-3-pyridinyl)methyl]carbamoyl]cyclohexene-1-carboxylate.

Molecular Properties

Compound Name2-methoxyethyl 2-[(4-chloro-2-fluoro-5-prop-2-enoxyphenyl)-[(4-methyl-3-pyridinyl)methyl]carbamoyl]cyclohexene-1-carboxylate
PubChem CID18328313
Molecular FormulaC27H30ClFN2O5
Molecular Weight517.00 g/mol
Exact Mass516.18
IUPAC Name2-methoxyethyl 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)OCCOC)CCCC2)c(F)cc1Cl
InChIInChI=1S/C27H30ClFN2O5/c1-4-11-35-25-15-24(23(29)14-22(25)28)31(17-19-16-30-10-9-18(19)2)26(32)20-7-5-6-8-21(20)27(33)36-13-12-34-3/h4,9-10,14-16H,1,5-8,11-13,17H2,2-3H3
InChIKeyALWSWWGXGXLXFR-UHFFFAOYSA-N
XLogP5.34
TPSA77.96 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.00
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl 2-[(4-chloro-2-fluoro-5-prop-2-enoxyphenyl)-[(4-methyl-3-pyridinyl)methyl]carbamoyl]cyclohexene-1-carboxylate?
The IUPAC name of 2-methoxyethyl 2-[(4-chloro-2-fluoro-5-prop-2-enoxyphenyl)-[(4-methyl-3-pyridinyl)methyl]carbamoyl]cyclohexene-1-carboxylate (CID 18328313) is 2-methoxyethyl 2-[(4-chloro-2-fluoro-5-prop-2-enoxyphenyl)-[(4-methyl-3-pyridinyl)methyl]carbamoyl]cyclohexene-1-carboxylate.
What is the SMILES notation for 2-methoxyethyl 2-[(4-chloro-2-fluoro-5-prop-2-enoxyphenyl)-[(4-methyl-3-pyridinyl)methyl]carbamoyl]cyclohexene-1-carboxylate?
The canonical SMILES for 2-methoxyethyl 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)OCCOC)CCCC2)c(F)cc1Cl.
What is the InChIKey of 2-methoxyethyl 2-[(4-chloro-2-fluoro-5-prop-2-enoxyphenyl)-[(4-methyl-3-pyridinyl)methyl]carbamoyl]cyclohexene-1-carboxylate?
The InChIKey is ALWSWWGXGXLXFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30ClFN2O5/c1-4-11-35-25-15-24(23(29)14-22(25)28)31(17-19-16-30-10-9-18(19)2)26(32)20-7-5-6-8-21(20)27(33)36-13-12-34-3/h4,9-10,14-16H,1,5-8,11-13,17H2,2-3H3.
What are the key properties of 2-methoxyethyl 2-[(4-chloro-2-fluoro-5-prop-2-enoxyphenyl)-[(4-methyl-3-pyridinyl)methyl]carbamoyl]cyclohexene-1-carboxylate?
2-methoxyethyl 2-[(4-chloro-2-fluoro-5-prop-2-enoxyphenyl)-[(4-methyl-3-pyridinyl)methyl]carbamoyl]cyclohexene-1-carboxylate has a molecular weight of 517.00 g/mol, XLogP of 5.34, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl 2-[(4-chloro-2-fluoro-5-prop-2-enoxyphenyl)-[(4-methyl-3-pyridinyl)methyl]carbamoyl]cyclohexene-1-carboxylate is sourced from PubChem (CID 18328313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).