methyl 5-[(4-chloro-2-fluoro-5-prop-2-enoxy-N-(2-prop-2-enoxycarbonylcyclohexene-1-carbonyl)anilino)methyl]pyridine-3-carboxylate

C28H28ClFN2O6 — CID 54049347

IUPACmethyl 5-[(4-chloro-2-fluoro-5-prop-2-enoxy-N-(2-prop-2-enoxycarbonylcyclohexene-1-carbonyl)anilino)methyl]pyridine-3-carboxylate
SMILESC=CCOC(=O)C1=C(C(=O)N(Cc2cncc(C(=O)OC)c2)c2cc(OCC=C)c(Cl)cc2F)CCCC1
InChIInChI=1S/C28H28ClFN2O6/c1-4-10-37-25-14-24(23(30)13-22(25)29)32(17-18-12-19(16-31-15-18)27(34)36-3)26(33)20-8-6-7-9-21(20)28(35)38-11-5-2/h4-5,12-16H,1-2,6-11,17H2,3H3
InChIKeyLRUJYOIKQYGUBU-UHFFFAOYSA-N
MW542.99 g/mol
LogP5.36
Rot. Bonds11

About methyl 5-[(4-chloro-2-fluoro-5-prop-2-enoxy-N-(2-prop-2-enoxycarbonylcyclohexene-1-carbonyl)anilino)methyl]pyridine-3-carboxylate

methyl 5-[(4-chloro-2-fluoro-5-prop-2-enoxy-N-(2-prop-2-enoxycarbonylcyclohexene-1-carbonyl)anilino)methyl]pyridine-3-carboxylate (PubChem CID 54049347) has the molecular formula C28H28ClFN2O6 and a molecular weight of 542.99 g/mol. Its IUPAC name is methyl 5-[(4-chloro-2-fluoro-5-prop-2-enoxy-N-(2-prop-2-enoxycarbonylcyclohexene-1-carbonyl)anilino)methyl]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[(4-chloro-2-fluoro-5-prop-2-enoxy-N-(2-prop-2-enoxycarbonylcyclohexene-1-carbonyl)anilino)methyl]pyridine-3-carboxylate
PubChem CID54049347
Molecular FormulaC28H28ClFN2O6
Molecular Weight542.99 g/mol
Exact Mass542.16
IUPAC Namemethyl 5-[(4-chloro-2-fluoro-5-prop-2-enoxy-N-(2-prop-2-enoxycarbonylcyclohexene-1-carbonyl)anilino)methyl]pyridine-3-carboxylate
SMILESC=CCOC(=O)C1=C(C(=O)N(Cc2cncc(C(=O)OC)c2)c2cc(OCC=C)c(Cl)cc2F)CCCC1
InChIInChI=1S/C28H28ClFN2O6/c1-4-10-37-25-14-24(23(30)13-22(25)29)32(17-18-12-19(16-31-15-18)27(34)36-3)26(33)20-8-6-7-9-21(20)28(35)38-11-5-2/h4-5,12-16H,1-2,6-11,17H2,3H3
InChIKeyLRUJYOIKQYGUBU-UHFFFAOYSA-N
XLogP5.36
TPSA95.03 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.99
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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-5-prop-2-enoxy-N-(2-prop-2-enoxycarbonylcyclohexene-1-carbonyl)anilino)methyl]pyridine-3-carboxylate?
The IUPAC name of methyl 5-[(4-chloro-2-fluoro-5-prop-2-enoxy-N-(2-prop-2-enoxycarbonylcyclohexene-1-carbonyl)anilino)methyl]pyridine-3-carboxylate (CID 54049347) is methyl 5-[(4-chloro-2-fluoro-5-prop-2-enoxy-N-(2-prop-2-enoxycarbonylcyclohexene-1-carbonyl)anilino)methyl]pyridine-3-carboxylate.
What is the SMILES notation for methyl 5-[(4-chloro-2-fluoro-5-prop-2-enoxy-N-(2-prop-2-enoxycarbonylcyclohexene-1-carbonyl)anilino)methyl]pyridine-3-carboxylate?
The canonical SMILES for methyl 5-[(4-chloro-2-fluoro-5-prop-2-enoxy-N-(2-prop-2-enoxycarbonylcyclohexene-1-carbonyl)anilino)methyl]pyridine-3-carboxylate is C=CCOC(=O)C1=C(C(=O)N(Cc2cncc(C(=O)OC)c2)c2cc(OCC=C)c(Cl)cc2F)CCCC1.
What is the InChIKey of methyl 5-[(4-chloro-2-fluoro-5-prop-2-enoxy-N-(2-prop-2-enoxycarbonylcyclohexene-1-carbonyl)anilino)methyl]pyridine-3-carboxylate?
The InChIKey is LRUJYOIKQYGUBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28ClFN2O6/c1-4-10-37-25-14-24(23(30)13-22(25)29)32(17-18-12-19(16-31-15-18)27(34)36-3)26(33)20-8-6-7-9-21(20)28(35)38-11-5-2/h4-5,12-16H,1-2,6-11,17H2,3H3.
What are the key properties of methyl 5-[(4-chloro-2-fluoro-5-prop-2-enoxy-N-(2-prop-2-enoxycarbonylcyclohexene-1-carbonyl)anilino)methyl]pyridine-3-carboxylate?
methyl 5-[(4-chloro-2-fluoro-5-prop-2-enoxy-N-(2-prop-2-enoxycarbonylcyclohexene-1-carbonyl)anilino)methyl]pyridine-3-carboxylate has a molecular weight of 542.99 g/mol, XLogP of 5.36, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(4-chloro-2-fluoro-5-prop-2-enoxy-N-(2-prop-2-enoxycarbonylcyclohexene-1-carbonyl)anilino)methyl]pyridine-3-carboxylate is sourced from PubChem (CID 54049347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).