methyl 5-[(4-chloro-2-fluoro-N-[2-(2-methoxyethoxycarbonyl)cyclohexene-1-carbonyl]-5-prop-2-enoxyanilino)methyl]pyridine-3-carboxylate

C28H30ClFN2O7 — CID 18328235

IUPACmethyl 5-[(4-chloro-2-fluoro-N-[2-(2-methoxyethoxycarbonyl)cyclohexene-1-carbonyl]-5-prop-2-enoxyanilino)methyl]pyridine-3-carboxylate
SMILESC=CCOc1cc(N(Cc2cncc(C(=O)OC)c2)C(=O)C2=C(C(=O)OCCOC)CCCC2)c(F)cc1Cl
InChIInChI=1S/C28H30ClFN2O7/c1-4-9-38-25-14-24(23(30)13-22(25)29)32(17-18-12-19(16-31-15-18)27(34)37-3)26(33)20-7-5-6-8-21(20)28(35)39-11-10-36-2/h4,12-16H,1,5-11,17H2,2-3H3
InChIKeyPTEIHGFBWJEWIN-UHFFFAOYSA-N
MW561.01 g/mol
LogP4.82
Rot. Bonds12

About methyl 5-[(4-chloro-2-fluoro-N-[2-(2-methoxyethoxycarbonyl)cyclohexene-1-carbonyl]-5-prop-2-enoxyanilino)methyl]pyridine-3-carboxylate

methyl 5-[(4-chloro-2-fluoro-N-[2-(2-methoxyethoxycarbonyl)cyclohexene-1-carbonyl]-5-prop-2-enoxyanilino)methyl]pyridine-3-carboxylate (PubChem CID 18328235) has the molecular formula C28H30ClFN2O7 and a molecular weight of 561.01 g/mol. Its IUPAC name is methyl 5-[(4-chloro-2-fluoro-N-[2-(2-methoxyethoxycarbonyl)cyclohexene-1-carbonyl]-5-prop-2-enoxyanilino)methyl]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[(4-chloro-2-fluoro-N-[2-(2-methoxyethoxycarbonyl)cyclohexene-1-carbonyl]-5-prop-2-enoxyanilino)methyl]pyridine-3-carboxylate
PubChem CID18328235
Molecular FormulaC28H30ClFN2O7
Molecular Weight561.01 g/mol
Exact Mass560.17
IUPAC Namemethyl 5-[(4-chloro-2-fluoro-N-[2-(2-methoxyethoxycarbonyl)cyclohexene-1-carbonyl]-5-prop-2-enoxyanilino)methyl]pyridine-3-carboxylate
SMILESC=CCOc1cc(N(Cc2cncc(C(=O)OC)c2)C(=O)C2=C(C(=O)OCCOC)CCCC2)c(F)cc1Cl
InChIInChI=1S/C28H30ClFN2O7/c1-4-9-38-25-14-24(23(30)13-22(25)29)32(17-18-12-19(16-31-15-18)27(34)37-3)26(33)20-7-5-6-8-21(20)28(35)39-11-10-36-2/h4,12-16H,1,5-11,17H2,2-3H3
InChIKeyPTEIHGFBWJEWIN-UHFFFAOYSA-N
XLogP4.82
TPSA104.26 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.01
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[(4-chloro-2-fluoro-N-[2-(2-methoxyethoxycarbonyl)cyclohexene-1-carbonyl]-5-prop-2-enoxyanilino)methyl]pyridine-3-carboxylate?
The IUPAC name of methyl 5-[(4-chloro-2-fluoro-N-[2-(2-methoxyethoxycarbonyl)cyclohexene-1-carbonyl]-5-prop-2-enoxyanilino)methyl]pyridine-3-carboxylate (CID 18328235) is methyl 5-[(4-chloro-2-fluoro-N-[2-(2-methoxyethoxycarbonyl)cyclohexene-1-carbonyl]-5-prop-2-enoxyanilino)methyl]pyridine-3-carboxylate.
What is the SMILES notation for methyl 5-[(4-chloro-2-fluoro-N-[2-(2-methoxyethoxycarbonyl)cyclohexene-1-carbonyl]-5-prop-2-enoxyanilino)methyl]pyridine-3-carboxylate?
The canonical SMILES for methyl 5-[(4-chloro-2-fluoro-N-[2-(2-methoxyethoxycarbonyl)cyclohexene-1-carbonyl]-5-prop-2-enoxyanilino)methyl]pyridine-3-carboxylate is C=CCOc1cc(N(Cc2cncc(C(=O)OC)c2)C(=O)C2=C(C(=O)OCCOC)CCCC2)c(F)cc1Cl.
What is the InChIKey of methyl 5-[(4-chloro-2-fluoro-N-[2-(2-methoxyethoxycarbonyl)cyclohexene-1-carbonyl]-5-prop-2-enoxyanilino)methyl]pyridine-3-carboxylate?
The InChIKey is PTEIHGFBWJEWIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30ClFN2O7/c1-4-9-38-25-14-24(23(30)13-22(25)29)32(17-18-12-19(16-31-15-18)27(34)37-3)26(33)20-7-5-6-8-21(20)28(35)39-11-10-36-2/h4,12-16H,1,5-11,17H2,2-3H3.
What are the key properties of methyl 5-[(4-chloro-2-fluoro-N-[2-(2-methoxyethoxycarbonyl)cyclohexene-1-carbonyl]-5-prop-2-enoxyanilino)methyl]pyridine-3-carboxylate?
methyl 5-[(4-chloro-2-fluoro-N-[2-(2-methoxyethoxycarbonyl)cyclohexene-1-carbonyl]-5-prop-2-enoxyanilino)methyl]pyridine-3-carboxylate has a molecular weight of 561.01 g/mol, XLogP of 4.82, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(4-chloro-2-fluoro-N-[2-(2-methoxyethoxycarbonyl)cyclohexene-1-carbonyl]-5-prop-2-enoxyanilino)methyl]pyridine-3-carboxylate is sourced from PubChem (CID 18328235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).