2-methoxyethyl 2-[(5-but-3-yn-2-yloxy-4-chloro-2-fluorophenyl)-[(6-chloro-3-pyridinyl)methyl]carbamoyl]cyclohexene-1-carboxylate

C27H27Cl2FN2O5 — CID 18328317

IUPAC2-methoxyethyl 2-[(5-but-3-yn-2-yloxy-4-chloro-2-fluorophenyl)-[(6-chloro-3-pyridinyl)methyl]carbamoyl]cyclohexene-1-carboxylate
SMILESC#CC(C)Oc1cc(N(Cc2ccc(Cl)nc2)C(=O)C2=C(C(=O)OCCOC)CCCC2)c(F)cc1Cl
InChIInChI=1S/C27H27Cl2FN2O5/c1-4-17(2)37-24-14-23(22(30)13-21(24)28)32(16-18-9-10-25(29)31-15-18)26(33)19-7-5-6-8-20(19)27(34)36-12-11-35-3/h1,9-10,13-15,17H,5-8,11-12,16H2,2-3H3
InChIKeyXSGYDGMNDDNUFV-UHFFFAOYSA-N
MW549.43 g/mol
LogP5.52
Rot. Bonds10

About 2-methoxyethyl 2-[(5-but-3-yn-2-yloxy-4-chloro-2-fluorophenyl)-[(6-chloro-3-pyridinyl)methyl]carbamoyl]cyclohexene-1-carboxylate

2-methoxyethyl 2-[(5-but-3-yn-2-yloxy-4-chloro-2-fluorophenyl)-[(6-chloro-3-pyridinyl)methyl]carbamoyl]cyclohexene-1-carboxylate (PubChem CID 18328317) has the molecular formula C27H27Cl2FN2O5 and a molecular weight of 549.43 g/mol. Its IUPAC name is 2-methoxyethyl 2-[(5-but-3-yn-2-yloxy-4-chloro-2-fluorophenyl)-[(6-chloro-3-pyridinyl)methyl]carbamoyl]cyclohexene-1-carboxylate.

Molecular Properties

Compound Name2-methoxyethyl 2-[(5-but-3-yn-2-yloxy-4-chloro-2-fluorophenyl)-[(6-chloro-3-pyridinyl)methyl]carbamoyl]cyclohexene-1-carboxylate
PubChem CID18328317
Molecular FormulaC27H27Cl2FN2O5
Molecular Weight549.43 g/mol
Exact Mass548.13
IUPAC Name2-methoxyethyl 2-[(5-but-3-yn-2-yloxy-4-chloro-2-fluorophenyl)-[(6-chloro-3-pyridinyl)methyl]carbamoyl]cyclohexene-1-carboxylate
SMILESC#CC(C)Oc1cc(N(Cc2ccc(Cl)nc2)C(=O)C2=C(C(=O)OCCOC)CCCC2)c(F)cc1Cl
InChIInChI=1S/C27H27Cl2FN2O5/c1-4-17(2)37-24-14-23(22(30)13-21(24)28)32(16-18-9-10-25(29)31-15-18)26(33)19-7-5-6-8-20(19)27(34)36-12-11-35-3/h1,9-10,13-15,17H,5-8,11-12,16H2,2-3H3
InChIKeyXSGYDGMNDDNUFV-UHFFFAOYSA-N
XLogP5.52
TPSA77.96 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.43
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'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)-[(6-chloro-3-pyridinyl)methyl]carbamoyl]cyclohexene-1-carboxylate?
The IUPAC name of 2-methoxyethyl 2-[(5-but-3-yn-2-yloxy-4-chloro-2-fluorophenyl)-[(6-chloro-3-pyridinyl)methyl]carbamoyl]cyclohexene-1-carboxylate (CID 18328317) is 2-methoxyethyl 2-[(5-but-3-yn-2-yloxy-4-chloro-2-fluorophenyl)-[(6-chloro-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)-[(6-chloro-3-pyridinyl)methyl]carbamoyl]cyclohexene-1-carboxylate?
The canonical SMILES for 2-methoxyethyl 2-[(5-but-3-yn-2-yloxy-4-chloro-2-fluorophenyl)-[(6-chloro-3-pyridinyl)methyl]carbamoyl]cyclohexene-1-carboxylate is C#CC(C)Oc1cc(N(Cc2ccc(Cl)nc2)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)-[(6-chloro-3-pyridinyl)methyl]carbamoyl]cyclohexene-1-carboxylate?
The InChIKey is XSGYDGMNDDNUFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27Cl2FN2O5/c1-4-17(2)37-24-14-23(22(30)13-21(24)28)32(16-18-9-10-25(29)31-15-18)26(33)19-7-5-6-8-20(19)27(34)36-12-11-35-3/h1,9-10,13-15,17H,5-8,11-12,16H2,2-3H3.
What are the key properties of 2-methoxyethyl 2-[(5-but-3-yn-2-yloxy-4-chloro-2-fluorophenyl)-[(6-chloro-3-pyridinyl)methyl]carbamoyl]cyclohexene-1-carboxylate?
2-methoxyethyl 2-[(5-but-3-yn-2-yloxy-4-chloro-2-fluorophenyl)-[(6-chloro-3-pyridinyl)methyl]carbamoyl]cyclohexene-1-carboxylate has a molecular weight of 549.43 g/mol, XLogP of 5.52, 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)-[(6-chloro-3-pyridinyl)methyl]carbamoyl]cyclohexene-1-carboxylate is sourced from PubChem (CID 18328317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).