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

C27H30ClFN2O7 — CID 18328263

IUPAC2-methoxyethyl 2-[[4-chloro-2-fluoro-5-(2-methoxy-2-oxoethoxy)phenyl]-[(4-methyl-3-pyridinyl)methyl]carbamoyl]cyclohexene-1-carboxylate
SMILESCOCCOC(=O)C1=C(C(=O)N(Cc2cnccc2C)c2cc(OCC(=O)OC)c(Cl)cc2F)CCCC1
InChIInChI=1S/C27H30ClFN2O7/c1-17-8-9-30-14-18(17)15-31(23-13-24(21(28)12-22(23)29)38-16-25(32)36-3)26(33)19-6-4-5-7-20(19)27(34)37-11-10-35-2/h8-9,12-14H,4-7,10-11,15-16H2,1-3H3
InChIKeyHPOWFVCLWKGCGF-UHFFFAOYSA-N
MW549.00 g/mol
LogP4.33
Rot. Bonds11

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

2-methoxyethyl 2-[[4-chloro-2-fluoro-5-(2-methoxy-2-oxoethoxy)phenyl]-[(4-methyl-3-pyridinyl)methyl]carbamoyl]cyclohexene-1-carboxylate (PubChem CID 18328263) has the molecular formula C27H30ClFN2O7 and a molecular weight of 549.00 g/mol. Its IUPAC name is 2-methoxyethyl 2-[[4-chloro-2-fluoro-5-(2-methoxy-2-oxoethoxy)phenyl]-[(4-methyl-3-pyridinyl)methyl]carbamoyl]cyclohexene-1-carboxylate.

Molecular Properties

Compound Name2-methoxyethyl 2-[[4-chloro-2-fluoro-5-(2-methoxy-2-oxoethoxy)phenyl]-[(4-methyl-3-pyridinyl)methyl]carbamoyl]cyclohexene-1-carboxylate
PubChem CID18328263
Molecular FormulaC27H30ClFN2O7
Molecular Weight549.00 g/mol
Exact Mass548.17
IUPAC Name2-methoxyethyl 2-[[4-chloro-2-fluoro-5-(2-methoxy-2-oxoethoxy)phenyl]-[(4-methyl-3-pyridinyl)methyl]carbamoyl]cyclohexene-1-carboxylate
SMILESCOCCOC(=O)C1=C(C(=O)N(Cc2cnccc2C)c2cc(OCC(=O)OC)c(Cl)cc2F)CCCC1
InChIInChI=1S/C27H30ClFN2O7/c1-17-8-9-30-14-18(17)15-31(23-13-24(21(28)12-22(23)29)38-16-25(32)36-3)26(33)19-6-4-5-7-20(19)27(34)37-11-10-35-2/h8-9,12-14H,4-7,10-11,15-16H2,1-3H3
InChIKeyHPOWFVCLWKGCGF-UHFFFAOYSA-N
XLogP4.33
TPSA104.26 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.00
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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-(2-methoxy-2-oxoethoxy)phenyl]-[(4-methyl-3-pyridinyl)methyl]carbamoyl]cyclohexene-1-carboxylate?
The IUPAC name of 2-methoxyethyl 2-[[4-chloro-2-fluoro-5-(2-methoxy-2-oxoethoxy)phenyl]-[(4-methyl-3-pyridinyl)methyl]carbamoyl]cyclohexene-1-carboxylate (CID 18328263) is 2-methoxyethyl 2-[[4-chloro-2-fluoro-5-(2-methoxy-2-oxoethoxy)phenyl]-[(4-methyl-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]-[(4-methyl-3-pyridinyl)methyl]carbamoyl]cyclohexene-1-carboxylate?
The canonical SMILES for 2-methoxyethyl 2-[[4-chloro-2-fluoro-5-(2-methoxy-2-oxoethoxy)phenyl]-[(4-methyl-3-pyridinyl)methyl]carbamoyl]cyclohexene-1-carboxylate is COCCOC(=O)C1=C(C(=O)N(Cc2cnccc2C)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]-[(4-methyl-3-pyridinyl)methyl]carbamoyl]cyclohexene-1-carboxylate?
The InChIKey is HPOWFVCLWKGCGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30ClFN2O7/c1-17-8-9-30-14-18(17)15-31(23-13-24(21(28)12-22(23)29)38-16-25(32)36-3)26(33)19-6-4-5-7-20(19)27(34)37-11-10-35-2/h8-9,12-14H,4-7,10-11,15-16H2,1-3H3.
What are the key properties of 2-methoxyethyl 2-[[4-chloro-2-fluoro-5-(2-methoxy-2-oxoethoxy)phenyl]-[(4-methyl-3-pyridinyl)methyl]carbamoyl]cyclohexene-1-carboxylate?
2-methoxyethyl 2-[[4-chloro-2-fluoro-5-(2-methoxy-2-oxoethoxy)phenyl]-[(4-methyl-3-pyridinyl)methyl]carbamoyl]cyclohexene-1-carboxylate has a molecular weight of 549.00 g/mol, XLogP of 4.33, 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]-[(4-methyl-3-pyridinyl)methyl]carbamoyl]cyclohexene-1-carboxylate is sourced from PubChem (CID 18328263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).