2-methoxyethyl 2-[[4-chloro-2-fluoro-5-(2-methoxy-2-oxoethoxy)phenyl]-[(6-chloro-3-pyridinyl)methyl]carbamoyl]cyclohexene-1-carboxylate

C26H27Cl2FN2O7 — CID 18328333

IUPAC2-methoxyethyl 2-[[4-chloro-2-fluoro-5-(2-methoxy-2-oxoethoxy)phenyl]-[(6-chloro-3-pyridinyl)methyl]carbamoyl]cyclohexene-1-carboxylate
SMILESCOCCOC(=O)C1=C(C(=O)N(Cc2ccc(Cl)nc2)c2cc(OCC(=O)OC)c(Cl)cc2F)CCCC1
InChIInChI=1S/C26H27Cl2FN2O7/c1-35-9-10-37-26(34)18-6-4-3-5-17(18)25(33)31(14-16-7-8-23(28)30-13-16)21-12-22(19(27)11-20(21)29)38-15-24(32)36-2/h7-8,11-13H,3-6,9-10,14-15H2,1-2H3
InChIKeyBAHIWKRSHWNEPH-UHFFFAOYSA-N
MW569.41 g/mol
LogP4.67
Rot. Bonds11

About 2-methoxyethyl 2-[[4-chloro-2-fluoro-5-(2-methoxy-2-oxoethoxy)phenyl]-[(6-chloro-3-pyridinyl)methyl]carbamoyl]cyclohexene-1-carboxylate

2-methoxyethyl 2-[[4-chloro-2-fluoro-5-(2-methoxy-2-oxoethoxy)phenyl]-[(6-chloro-3-pyridinyl)methyl]carbamoyl]cyclohexene-1-carboxylate (PubChem CID 18328333) has the molecular formula C26H27Cl2FN2O7 and a molecular weight of 569.41 g/mol. Its IUPAC name is 2-methoxyethyl 2-[[4-chloro-2-fluoro-5-(2-methoxy-2-oxoethoxy)phenyl]-[(6-chloro-3-pyridinyl)methyl]carbamoyl]cyclohexene-1-carboxylate.

Molecular Properties

Compound Name2-methoxyethyl 2-[[4-chloro-2-fluoro-5-(2-methoxy-2-oxoethoxy)phenyl]-[(6-chloro-3-pyridinyl)methyl]carbamoyl]cyclohexene-1-carboxylate
PubChem CID18328333
Molecular FormulaC26H27Cl2FN2O7
Molecular Weight569.41 g/mol
Exact Mass568.12
IUPAC Name2-methoxyethyl 2-[[4-chloro-2-fluoro-5-(2-methoxy-2-oxoethoxy)phenyl]-[(6-chloro-3-pyridinyl)methyl]carbamoyl]cyclohexene-1-carboxylate
SMILESCOCCOC(=O)C1=C(C(=O)N(Cc2ccc(Cl)nc2)c2cc(OCC(=O)OC)c(Cl)cc2F)CCCC1
InChIInChI=1S/C26H27Cl2FN2O7/c1-35-9-10-37-26(34)18-6-4-3-5-17(18)25(33)31(14-16-7-8-23(28)30-13-16)21-12-22(19(27)11-20(21)29)38-15-24(32)36-2/h7-8,11-13H,3-6,9-10,14-15H2,1-2H3
InChIKeyBAHIWKRSHWNEPH-UHFFFAOYSA-N
XLogP4.67
TPSA104.26 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.41
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'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-(2-methoxy-2-oxoethoxy)phenyl]-[(6-chloro-3-pyridinyl)methyl]carbamoyl]cyclohexene-1-carboxylate?
The IUPAC name of 2-methoxyethyl 2-[[4-chloro-2-fluoro-5-(2-methoxy-2-oxoethoxy)phenyl]-[(6-chloro-3-pyridinyl)methyl]carbamoyl]cyclohexene-1-carboxylate (CID 18328333) is 2-methoxyethyl 2-[[4-chloro-2-fluoro-5-(2-methoxy-2-oxoethoxy)phenyl]-[(6-chloro-3-pyridinyl)methyl]carbamoyl]cyclohexene-1-carboxylate.
What is the SMILES notation for 2-methoxyethyl 2-[[4-chloro-2-fluoro-5-(2-methoxy-2-oxoethoxy)phenyl]-[(6-chloro-3-pyridinyl)methyl]carbamoyl]cyclohexene-1-carboxylate?
The canonical SMILES for 2-methoxyethyl 2-[[4-chloro-2-fluoro-5-(2-methoxy-2-oxoethoxy)phenyl]-[(6-chloro-3-pyridinyl)methyl]carbamoyl]cyclohexene-1-carboxylate is COCCOC(=O)C1=C(C(=O)N(Cc2ccc(Cl)nc2)c2cc(OCC(=O)OC)c(Cl)cc2F)CCCC1.
What is the InChIKey of 2-methoxyethyl 2-[[4-chloro-2-fluoro-5-(2-methoxy-2-oxoethoxy)phenyl]-[(6-chloro-3-pyridinyl)methyl]carbamoyl]cyclohexene-1-carboxylate?
The InChIKey is BAHIWKRSHWNEPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27Cl2FN2O7/c1-35-9-10-37-26(34)18-6-4-3-5-17(18)25(33)31(14-16-7-8-23(28)30-13-16)21-12-22(19(27)11-20(21)29)38-15-24(32)36-2/h7-8,11-13H,3-6,9-10,14-15H2,1-2H3.
What are the key properties of 2-methoxyethyl 2-[[4-chloro-2-fluoro-5-(2-methoxy-2-oxoethoxy)phenyl]-[(6-chloro-3-pyridinyl)methyl]carbamoyl]cyclohexene-1-carboxylate?
2-methoxyethyl 2-[[4-chloro-2-fluoro-5-(2-methoxy-2-oxoethoxy)phenyl]-[(6-chloro-3-pyridinyl)methyl]carbamoyl]cyclohexene-1-carboxylate has a molecular weight of 569.41 g/mol, XLogP of 4.67, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl 2-[[4-chloro-2-fluoro-5-(2-methoxy-2-oxoethoxy)phenyl]-[(6-chloro-3-pyridinyl)methyl]carbamoyl]cyclohexene-1-carboxylate is sourced from PubChem (CID 18328333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).