2-methoxyethyl 2-[(5-but-3-yn-2-yloxy-4-chloro-2-fluorophenyl)-[(4-methyl-3-pyridinyl)methyl]carbamoyl]cyclohexene-1-carboxylate

C28H30ClFN2O5 — CID 18328246

IUPAC2-methoxyethyl 2-[(5-but-3-yn-2-yloxy-4-chloro-2-fluorophenyl)-[(4-methyl-3-pyridinyl)methyl]carbamoyl]cyclohexene-1-carboxylate
SMILESC#CC(C)Oc1cc(N(Cc2cnccc2C)C(=O)C2=C(C(=O)OCCOC)CCCC2)c(F)cc1Cl
InChIInChI=1S/C28H30ClFN2O5/c1-5-19(3)37-26-15-25(24(30)14-23(26)29)32(17-20-16-31-11-10-18(20)2)27(33)21-8-6-7-9-22(21)28(34)36-13-12-35-4/h1,10-11,14-16,19H,6-9,12-13,17H2,2-4H3
InChIKeyXOPGJYQASWGWFV-UHFFFAOYSA-N
MW529.01 g/mol
LogP5.18
Rot. Bonds10

About 2-methoxyethyl 2-[(5-but-3-yn-2-yloxy-4-chloro-2-fluorophenyl)-[(4-methyl-3-pyridinyl)methyl]carbamoyl]cyclohexene-1-carboxylate

2-methoxyethyl 2-[(5-but-3-yn-2-yloxy-4-chloro-2-fluorophenyl)-[(4-methyl-3-pyridinyl)methyl]carbamoyl]cyclohexene-1-carboxylate (PubChem CID 18328246) has the molecular formula C28H30ClFN2O5 and a molecular weight of 529.01 g/mol. Its IUPAC name is 2-methoxyethyl 2-[(5-but-3-yn-2-yloxy-4-chloro-2-fluorophenyl)-[(4-methyl-3-pyridinyl)methyl]carbamoyl]cyclohexene-1-carboxylate.

Molecular Properties

Compound Name2-methoxyethyl 2-[(5-but-3-yn-2-yloxy-4-chloro-2-fluorophenyl)-[(4-methyl-3-pyridinyl)methyl]carbamoyl]cyclohexene-1-carboxylate
PubChem CID18328246
Molecular FormulaC28H30ClFN2O5
Molecular Weight529.01 g/mol
Exact Mass528.18
IUPAC Name2-methoxyethyl 2-[(5-but-3-yn-2-yloxy-4-chloro-2-fluorophenyl)-[(4-methyl-3-pyridinyl)methyl]carbamoyl]cyclohexene-1-carboxylate
SMILESC#CC(C)Oc1cc(N(Cc2cnccc2C)C(=O)C2=C(C(=O)OCCOC)CCCC2)c(F)cc1Cl
InChIInChI=1S/C28H30ClFN2O5/c1-5-19(3)37-26-15-25(24(30)14-23(26)29)32(17-20-16-31-11-10-18(20)2)27(33)21-8-6-7-9-22(21)28(34)36-13-12-35-4/h1,10-11,14-16,19H,6-9,12-13,17H2,2-4H3
InChIKeyXOPGJYQASWGWFV-UHFFFAOYSA-N
XLogP5.18
TPSA77.96 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.01
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl 2-[(5-but-3-yn-2-yloxy-4-chloro-2-fluorophenyl)-[(4-methyl-3-pyridinyl)methyl]carbamoyl]cyclohexene-1-carboxylate?
The IUPAC name of 2-methoxyethyl 2-[(5-but-3-yn-2-yloxy-4-chloro-2-fluorophenyl)-[(4-methyl-3-pyridinyl)methyl]carbamoyl]cyclohexene-1-carboxylate (CID 18328246) is 2-methoxyethyl 2-[(5-but-3-yn-2-yloxy-4-chloro-2-fluorophenyl)-[(4-methyl-3-pyridinyl)methyl]carbamoyl]cyclohexene-1-carboxylate.
What is the SMILES notation for 2-methoxyethyl 2-[(5-but-3-yn-2-yloxy-4-chloro-2-fluorophenyl)-[(4-methyl-3-pyridinyl)methyl]carbamoyl]cyclohexene-1-carboxylate?
The canonical SMILES for 2-methoxyethyl 2-[(5-but-3-yn-2-yloxy-4-chloro-2-fluorophenyl)-[(4-methyl-3-pyridinyl)methyl]carbamoyl]cyclohexene-1-carboxylate is C#CC(C)Oc1cc(N(Cc2cnccc2C)C(=O)C2=C(C(=O)OCCOC)CCCC2)c(F)cc1Cl.
What is the InChIKey of 2-methoxyethyl 2-[(5-but-3-yn-2-yloxy-4-chloro-2-fluorophenyl)-[(4-methyl-3-pyridinyl)methyl]carbamoyl]cyclohexene-1-carboxylate?
The InChIKey is XOPGJYQASWGWFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30ClFN2O5/c1-5-19(3)37-26-15-25(24(30)14-23(26)29)32(17-20-16-31-11-10-18(20)2)27(33)21-8-6-7-9-22(21)28(34)36-13-12-35-4/h1,10-11,14-16,19H,6-9,12-13,17H2,2-4H3.
What are the key properties of 2-methoxyethyl 2-[(5-but-3-yn-2-yloxy-4-chloro-2-fluorophenyl)-[(4-methyl-3-pyridinyl)methyl]carbamoyl]cyclohexene-1-carboxylate?
2-methoxyethyl 2-[(5-but-3-yn-2-yloxy-4-chloro-2-fluorophenyl)-[(4-methyl-3-pyridinyl)methyl]carbamoyl]cyclohexene-1-carboxylate has a molecular weight of 529.01 g/mol, XLogP of 5.18, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl 2-[(5-but-3-yn-2-yloxy-4-chloro-2-fluorophenyl)-[(4-methyl-3-pyridinyl)methyl]carbamoyl]cyclohexene-1-carboxylate is sourced from PubChem (CID 18328246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).