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

C27H32ClFN2O5 — CID 18979871

IUPAC2-methoxyethyl 2-[(4-chloro-2-fluoro-5-propan-2-yloxyphenyl)-[(4-methyl-3-pyridinyl)methyl]carbamoyl]cyclohexene-1-carboxylate
SMILESCOCCOC(=O)C1=C(C(=O)N(Cc2cnccc2C)c2cc(OC(C)C)c(Cl)cc2F)CCCC1
InChIInChI=1S/C27H32ClFN2O5/c1-17(2)36-25-14-24(23(29)13-22(25)28)31(16-19-15-30-10-9-18(19)3)26(32)20-7-5-6-8-21(20)27(33)35-12-11-34-4/h9-10,13-15,17H,5-8,11-12,16H2,1-4H3
InChIKeyGMGARYOLQOGWSV-UHFFFAOYSA-N
MW519.01 g/mol
LogP5.56
Rot. Bonds10

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

2-methoxyethyl 2-[(4-chloro-2-fluoro-5-propan-2-yloxyphenyl)-[(4-methyl-3-pyridinyl)methyl]carbamoyl]cyclohexene-1-carboxylate (PubChem CID 18979871) has the molecular formula C27H32ClFN2O5 and a molecular weight of 519.01 g/mol. Its IUPAC name is 2-methoxyethyl 2-[(4-chloro-2-fluoro-5-propan-2-yloxyphenyl)-[(4-methyl-3-pyridinyl)methyl]carbamoyl]cyclohexene-1-carboxylate.

Molecular Properties

Compound Name2-methoxyethyl 2-[(4-chloro-2-fluoro-5-propan-2-yloxyphenyl)-[(4-methyl-3-pyridinyl)methyl]carbamoyl]cyclohexene-1-carboxylate
PubChem CID18979871
Molecular FormulaC27H32ClFN2O5
Molecular Weight519.01 g/mol
Exact Mass518.20
IUPAC Name2-methoxyethyl 2-[(4-chloro-2-fluoro-5-propan-2-yloxyphenyl)-[(4-methyl-3-pyridinyl)methyl]carbamoyl]cyclohexene-1-carboxylate
SMILESCOCCOC(=O)C1=C(C(=O)N(Cc2cnccc2C)c2cc(OC(C)C)c(Cl)cc2F)CCCC1
InChIInChI=1S/C27H32ClFN2O5/c1-17(2)36-25-14-24(23(29)13-22(25)28)31(16-19-15-30-10-9-18(19)3)26(32)20-7-5-6-8-21(20)27(33)35-12-11-34-4/h9-10,13-15,17H,5-8,11-12,16H2,1-4H3
InChIKeyGMGARYOLQOGWSV-UHFFFAOYSA-N
XLogP5.56
TPSA77.96 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.01
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl 2-[(4-chloro-2-fluoro-5-propan-2-yloxyphenyl)-[(4-methyl-3-pyridinyl)methyl]carbamoyl]cyclohexene-1-carboxylate?
The IUPAC name of 2-methoxyethyl 2-[(4-chloro-2-fluoro-5-propan-2-yloxyphenyl)-[(4-methyl-3-pyridinyl)methyl]carbamoyl]cyclohexene-1-carboxylate (CID 18979871) is 2-methoxyethyl 2-[(4-chloro-2-fluoro-5-propan-2-yloxyphenyl)-[(4-methyl-3-pyridinyl)methyl]carbamoyl]cyclohexene-1-carboxylate.
What is the SMILES notation for 2-methoxyethyl 2-[(4-chloro-2-fluoro-5-propan-2-yloxyphenyl)-[(4-methyl-3-pyridinyl)methyl]carbamoyl]cyclohexene-1-carboxylate?
The canonical SMILES for 2-methoxyethyl 2-[(4-chloro-2-fluoro-5-propan-2-yloxyphenyl)-[(4-methyl-3-pyridinyl)methyl]carbamoyl]cyclohexene-1-carboxylate is COCCOC(=O)C1=C(C(=O)N(Cc2cnccc2C)c2cc(OC(C)C)c(Cl)cc2F)CCCC1.
What is the InChIKey of 2-methoxyethyl 2-[(4-chloro-2-fluoro-5-propan-2-yloxyphenyl)-[(4-methyl-3-pyridinyl)methyl]carbamoyl]cyclohexene-1-carboxylate?
The InChIKey is GMGARYOLQOGWSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32ClFN2O5/c1-17(2)36-25-14-24(23(29)13-22(25)28)31(16-19-15-30-10-9-18(19)3)26(32)20-7-5-6-8-21(20)27(33)35-12-11-34-4/h9-10,13-15,17H,5-8,11-12,16H2,1-4H3.
What are the key properties of 2-methoxyethyl 2-[(4-chloro-2-fluoro-5-propan-2-yloxyphenyl)-[(4-methyl-3-pyridinyl)methyl]carbamoyl]cyclohexene-1-carboxylate?
2-methoxyethyl 2-[(4-chloro-2-fluoro-5-propan-2-yloxyphenyl)-[(4-methyl-3-pyridinyl)methyl]carbamoyl]cyclohexene-1-carboxylate has a molecular weight of 519.01 g/mol, XLogP of 5.56, 10 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-propan-2-yloxyphenyl)-[(4-methyl-3-pyridinyl)methyl]carbamoyl]cyclohexene-1-carboxylate is sourced from PubChem (CID 18979871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).