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

C26H30ClFN2O5 — CID 18328328

IUPAC2-methoxyethyl 2-[(4-chloro-2-fluoro-5-propan-2-yloxyphenyl)-(pyridin-3-ylmethyl)carbamoyl]cyclohexene-1-carboxylate
SMILESCOCCOC(=O)C1=C(C(=O)N(Cc2cccnc2)c2cc(OC(C)C)c(Cl)cc2F)CCCC1
InChIInChI=1S/C26H30ClFN2O5/c1-17(2)35-24-14-23(22(28)13-21(24)27)30(16-18-7-6-10-29-15-18)25(31)19-8-4-5-9-20(19)26(32)34-12-11-33-3/h6-7,10,13-15,17H,4-5,8-9,11-12,16H2,1-3H3
InChIKeyVUGMCJHZWHHCEN-UHFFFAOYSA-N
MW504.99 g/mol
LogP5.25
Rot. Bonds10

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

2-methoxyethyl 2-[(4-chloro-2-fluoro-5-propan-2-yloxyphenyl)-(pyridin-3-ylmethyl)carbamoyl]cyclohexene-1-carboxylate (PubChem CID 18328328) has the molecular formula C26H30ClFN2O5 and a molecular weight of 504.99 g/mol. Its IUPAC name is 2-methoxyethyl 2-[(4-chloro-2-fluoro-5-propan-2-yloxyphenyl)-(pyridin-3-ylmethyl)carbamoyl]cyclohexene-1-carboxylate.

Molecular Properties

Compound Name2-methoxyethyl 2-[(4-chloro-2-fluoro-5-propan-2-yloxyphenyl)-(pyridin-3-ylmethyl)carbamoyl]cyclohexene-1-carboxylate
PubChem CID18328328
Molecular FormulaC26H30ClFN2O5
Molecular Weight504.99 g/mol
Exact Mass504.18
IUPAC Name2-methoxyethyl 2-[(4-chloro-2-fluoro-5-propan-2-yloxyphenyl)-(pyridin-3-ylmethyl)carbamoyl]cyclohexene-1-carboxylate
SMILESCOCCOC(=O)C1=C(C(=O)N(Cc2cccnc2)c2cc(OC(C)C)c(Cl)cc2F)CCCC1
InChIInChI=1S/C26H30ClFN2O5/c1-17(2)35-24-14-23(22(28)13-21(24)27)30(16-18-7-6-10-29-15-18)25(31)19-8-4-5-9-20(19)26(32)34-12-11-33-3/h6-7,10,13-15,17H,4-5,8-9,11-12,16H2,1-3H3
InChIKeyVUGMCJHZWHHCEN-UHFFFAOYSA-N
XLogP5.25
TPSA77.96 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.99
LogP ≤ 55.25
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)-(pyridin-3-ylmethyl)carbamoyl]cyclohexene-1-carboxylate?
The IUPAC name of 2-methoxyethyl 2-[(4-chloro-2-fluoro-5-propan-2-yloxyphenyl)-(pyridin-3-ylmethyl)carbamoyl]cyclohexene-1-carboxylate (CID 18328328) is 2-methoxyethyl 2-[(4-chloro-2-fluoro-5-propan-2-yloxyphenyl)-(pyridin-3-ylmethyl)carbamoyl]cyclohexene-1-carboxylate.
What is the SMILES notation for 2-methoxyethyl 2-[(4-chloro-2-fluoro-5-propan-2-yloxyphenyl)-(pyridin-3-ylmethyl)carbamoyl]cyclohexene-1-carboxylate?
The canonical SMILES for 2-methoxyethyl 2-[(4-chloro-2-fluoro-5-propan-2-yloxyphenyl)-(pyridin-3-ylmethyl)carbamoyl]cyclohexene-1-carboxylate is COCCOC(=O)C1=C(C(=O)N(Cc2cccnc2)c2cc(OC(C)C)c(Cl)cc2F)CCCC1.
What is the InChIKey of 2-methoxyethyl 2-[(4-chloro-2-fluoro-5-propan-2-yloxyphenyl)-(pyridin-3-ylmethyl)carbamoyl]cyclohexene-1-carboxylate?
The InChIKey is VUGMCJHZWHHCEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30ClFN2O5/c1-17(2)35-24-14-23(22(28)13-21(24)27)30(16-18-7-6-10-29-15-18)25(31)19-8-4-5-9-20(19)26(32)34-12-11-33-3/h6-7,10,13-15,17H,4-5,8-9,11-12,16H2,1-3H3.
What are the key properties of 2-methoxyethyl 2-[(4-chloro-2-fluoro-5-propan-2-yloxyphenyl)-(pyridin-3-ylmethyl)carbamoyl]cyclohexene-1-carboxylate?
2-methoxyethyl 2-[(4-chloro-2-fluoro-5-propan-2-yloxyphenyl)-(pyridin-3-ylmethyl)carbamoyl]cyclohexene-1-carboxylate has a molecular weight of 504.99 g/mol, XLogP of 5.25, 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)-(pyridin-3-ylmethyl)carbamoyl]cyclohexene-1-carboxylate is sourced from PubChem (CID 18328328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).