2-methoxyethyl 2-[(4-chloro-2-fluoro-5-propan-2-yloxyphenyl)-[(6-chloro-3-pyridinyl)methyl]carbamoyl]cyclohexene-1-carboxylate

C26H29Cl2FN2O5 — CID 18328283

IUPAC2-methoxyethyl 2-[(4-chloro-2-fluoro-5-propan-2-yloxyphenyl)-[(6-chloro-3-pyridinyl)methyl]carbamoyl]cyclohexene-1-carboxylate
SMILESCOCCOC(=O)C1=C(C(=O)N(Cc2ccc(Cl)nc2)c2cc(OC(C)C)c(Cl)cc2F)CCCC1
InChIInChI=1S/C26H29Cl2FN2O5/c1-16(2)36-23-13-22(21(29)12-20(23)27)31(15-17-8-9-24(28)30-14-17)25(32)18-6-4-5-7-19(18)26(33)35-11-10-34-3/h8-9,12-14,16H,4-7,10-11,15H2,1-3H3
InChIKeyDCOVCADIWKUKRT-UHFFFAOYSA-N
MW539.43 g/mol
LogP5.91
Rot. Bonds10

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

2-methoxyethyl 2-[(4-chloro-2-fluoro-5-propan-2-yloxyphenyl)-[(6-chloro-3-pyridinyl)methyl]carbamoyl]cyclohexene-1-carboxylate (PubChem CID 18328283) has the molecular formula C26H29Cl2FN2O5 and a molecular weight of 539.43 g/mol. Its IUPAC name is 2-methoxyethyl 2-[(4-chloro-2-fluoro-5-propan-2-yloxyphenyl)-[(6-chloro-3-pyridinyl)methyl]carbamoyl]cyclohexene-1-carboxylate.

Molecular Properties

Compound Name2-methoxyethyl 2-[(4-chloro-2-fluoro-5-propan-2-yloxyphenyl)-[(6-chloro-3-pyridinyl)methyl]carbamoyl]cyclohexene-1-carboxylate
PubChem CID18328283
Molecular FormulaC26H29Cl2FN2O5
Molecular Weight539.43 g/mol
Exact Mass538.14
IUPAC Name2-methoxyethyl 2-[(4-chloro-2-fluoro-5-propan-2-yloxyphenyl)-[(6-chloro-3-pyridinyl)methyl]carbamoyl]cyclohexene-1-carboxylate
SMILESCOCCOC(=O)C1=C(C(=O)N(Cc2ccc(Cl)nc2)c2cc(OC(C)C)c(Cl)cc2F)CCCC1
InChIInChI=1S/C26H29Cl2FN2O5/c1-16(2)36-23-13-22(21(29)12-20(23)27)31(15-17-8-9-24(28)30-14-17)25(32)18-6-4-5-7-19(18)26(33)35-11-10-34-3/h8-9,12-14,16H,4-7,10-11,15H2,1-3H3
InChIKeyDCOVCADIWKUKRT-UHFFFAOYSA-N
XLogP5.91
TPSA77.96 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.43
LogP ≤ 55.91
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl 2-[(4-chloro-2-fluoro-5-propan-2-yloxyphenyl)-[(6-chloro-3-pyridinyl)methyl]carbamoyl]cyclohexene-1-carboxylate?
The IUPAC name of 2-methoxyethyl 2-[(4-chloro-2-fluoro-5-propan-2-yloxyphenyl)-[(6-chloro-3-pyridinyl)methyl]carbamoyl]cyclohexene-1-carboxylate (CID 18328283) is 2-methoxyethyl 2-[(4-chloro-2-fluoro-5-propan-2-yloxyphenyl)-[(6-chloro-3-pyridinyl)methyl]carbamoyl]cyclohexene-1-carboxylate.
What is the SMILES notation for 2-methoxyethyl 2-[(4-chloro-2-fluoro-5-propan-2-yloxyphenyl)-[(6-chloro-3-pyridinyl)methyl]carbamoyl]cyclohexene-1-carboxylate?
The canonical SMILES for 2-methoxyethyl 2-[(4-chloro-2-fluoro-5-propan-2-yloxyphenyl)-[(6-chloro-3-pyridinyl)methyl]carbamoyl]cyclohexene-1-carboxylate is COCCOC(=O)C1=C(C(=O)N(Cc2ccc(Cl)nc2)c2cc(OC(C)C)c(Cl)cc2F)CCCC1.
What is the InChIKey of 2-methoxyethyl 2-[(4-chloro-2-fluoro-5-propan-2-yloxyphenyl)-[(6-chloro-3-pyridinyl)methyl]carbamoyl]cyclohexene-1-carboxylate?
The InChIKey is DCOVCADIWKUKRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29Cl2FN2O5/c1-16(2)36-23-13-22(21(29)12-20(23)27)31(15-17-8-9-24(28)30-14-17)25(32)18-6-4-5-7-19(18)26(33)35-11-10-34-3/h8-9,12-14,16H,4-7,10-11,15H2,1-3H3.
What are the key properties of 2-methoxyethyl 2-[(4-chloro-2-fluoro-5-propan-2-yloxyphenyl)-[(6-chloro-3-pyridinyl)methyl]carbamoyl]cyclohexene-1-carboxylate?
2-methoxyethyl 2-[(4-chloro-2-fluoro-5-propan-2-yloxyphenyl)-[(6-chloro-3-pyridinyl)methyl]carbamoyl]cyclohexene-1-carboxylate has a molecular weight of 539.43 g/mol, XLogP of 5.91, 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)-[(6-chloro-3-pyridinyl)methyl]carbamoyl]cyclohexene-1-carboxylate is sourced from PubChem (CID 18328283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).