5-chloro-3-[(5E,7Z)-5-fluoro-8-methoxy-4-methylidene-7-phenylmethoxynona-1,5,7-trien-2-yl]-N-methylpyridin-2-amine

C24H26ClFN2O2 — CID 143712672

IUPAC5-chloro-3-[(5E,7Z)-5-fluoro-8-methoxy-4-methylidene-7-phenylmethoxynona-1,5,7-trien-2-yl]-N-methylpyridin-2-amine
SMILESC=C(CC(=C)c1cc(Cl)cnc1NC)/C(F)=C\C(OCc1ccccc1)=C(/C)OC
InChIInChI=1S/C24H26ClFN2O2/c1-16(21-12-20(25)14-28-24(21)27-4)11-17(2)22(26)13-23(18(3)29-5)30-15-19-9-7-6-8-10-19/h6-10,12-14H,1-2,11,15H2,3-5H3,(H,27,28)/b22-13+,23-18-
InChIKeyCLDPQZBRNVPCLX-RFTHXYFVSA-N
MW428.94 g/mol
LogP6.68
Rot. Bonds10

About 5-chloro-3-[(5E,7Z)-5-fluoro-8-methoxy-4-methylidene-7-phenylmethoxynona-1,5,7-trien-2-yl]-N-methylpyridin-2-amine

5-chloro-3-[(5E,7Z)-5-fluoro-8-methoxy-4-methylidene-7-phenylmethoxynona-1,5,7-trien-2-yl]-N-methylpyridin-2-amine (PubChem CID 143712672) has the molecular formula C24H26ClFN2O2 and a molecular weight of 428.94 g/mol. Its IUPAC name is 5-chloro-3-[(5E,7Z)-5-fluoro-8-methoxy-4-methylidene-7-phenylmethoxynona-1,5,7-trien-2-yl]-N-methylpyridin-2-amine.

Molecular Properties

Compound Name5-chloro-3-[(5E,7Z)-5-fluoro-8-methoxy-4-methylidene-7-phenylmethoxynona-1,5,7-trien-2-yl]-N-methylpyridin-2-amine
PubChem CID143712672
Molecular FormulaC24H26ClFN2O2
Molecular Weight428.94 g/mol
Exact Mass428.17
IUPAC Name5-chloro-3-[(5E,7Z)-5-fluoro-8-methoxy-4-methylidene-7-phenylmethoxynona-1,5,7-trien-2-yl]-N-methylpyridin-2-amine
SMILESC=C(CC(=C)c1cc(Cl)cnc1NC)/C(F)=C\C(OCc1ccccc1)=C(/C)OC
InChIInChI=1S/C24H26ClFN2O2/c1-16(21-12-20(25)14-28-24(21)27-4)11-17(2)22(26)13-23(18(3)29-5)30-15-19-9-7-6-8-10-19/h6-10,12-14H,1-2,11,15H2,3-5H3,(H,27,28)/b22-13+,23-18-
InChIKeyCLDPQZBRNVPCLX-RFTHXYFVSA-N
XLogP6.68
TPSA43.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.94
LogP ≤ 56.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-[(5E,7Z)-5-fluoro-8-methoxy-4-methylidene-7-phenylmethoxynona-1,5,7-trien-2-yl]-N-methylpyridin-2-amine?
The IUPAC name of 5-chloro-3-[(5E,7Z)-5-fluoro-8-methoxy-4-methylidene-7-phenylmethoxynona-1,5,7-trien-2-yl]-N-methylpyridin-2-amine (CID 143712672) is 5-chloro-3-[(5E,7Z)-5-fluoro-8-methoxy-4-methylidene-7-phenylmethoxynona-1,5,7-trien-2-yl]-N-methylpyridin-2-amine.
What is the SMILES notation for 5-chloro-3-[(5E,7Z)-5-fluoro-8-methoxy-4-methylidene-7-phenylmethoxynona-1,5,7-trien-2-yl]-N-methylpyridin-2-amine?
The canonical SMILES for 5-chloro-3-[(5E,7Z)-5-fluoro-8-methoxy-4-methylidene-7-phenylmethoxynona-1,5,7-trien-2-yl]-N-methylpyridin-2-amine is C=C(CC(=C)c1cc(Cl)cnc1NC)/C(F)=C\C(OCc1ccccc1)=C(/C)OC.
What is the InChIKey of 5-chloro-3-[(5E,7Z)-5-fluoro-8-methoxy-4-methylidene-7-phenylmethoxynona-1,5,7-trien-2-yl]-N-methylpyridin-2-amine?
The InChIKey is CLDPQZBRNVPCLX-RFTHXYFVSA-N. The full InChI is InChI=1S/C24H26ClFN2O2/c1-16(21-12-20(25)14-28-24(21)27-4)11-17(2)22(26)13-23(18(3)29-5)30-15-19-9-7-6-8-10-19/h6-10,12-14H,1-2,11,15H2,3-5H3,(H,27,28)/b22-13+,23-18-.
What are the key properties of 5-chloro-3-[(5E,7Z)-5-fluoro-8-methoxy-4-methylidene-7-phenylmethoxynona-1,5,7-trien-2-yl]-N-methylpyridin-2-amine?
5-chloro-3-[(5E,7Z)-5-fluoro-8-methoxy-4-methylidene-7-phenylmethoxynona-1,5,7-trien-2-yl]-N-methylpyridin-2-amine has a molecular weight of 428.94 g/mol, XLogP of 6.68, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-[(5E,7Z)-5-fluoro-8-methoxy-4-methylidene-7-phenylmethoxynona-1,5,7-trien-2-yl]-N-methylpyridin-2-amine is sourced from PubChem (CID 143712672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).