N-[(1E,3E)-2-[2-(5-chloro-2-fluorophenyl)-1,8-naphthyridin-4-yl]-4-[4-(2-morpholin-4-ylethoxy)phenyl]penta-1,3-dienyl]methanimine

C32H30ClFN4O2 — CID 134188692

IUPACN-[(1E,3E)-2-[2-(5-chloro-2-fluorophenyl)-1,8-naphthyridin-4-yl]-4-[4-(2-morpholin-4-ylethoxy)phenyl]penta-1,3-dienyl]methanimine
SMILESC=N/C=C(\C=C(/C)c1ccc(OCCN2CCOCC2)cc1)c1cc(-c2cc(Cl)ccc2F)nc2ncccc12
InChIInChI=1S/C32H30ClFN4O2/c1-22(23-5-8-26(9-6-23)40-17-14-38-12-15-39-16-13-38)18-24(21-35-2)28-20-31(29-19-25(33)7-10-30(29)34)37-32-27(28)4-3-11-36-32/h3-11,18-21H,2,12-17H2,1H3/b22-18+,24-21+
InChIKeyYYVCINZRONSMMC-MWPSNXSNSA-N
MW557.07 g/mol
LogP6.95
Rot. Bonds9

About N-[(1E,3E)-2-[2-(5-chloro-2-fluorophenyl)-1,8-naphthyridin-4-yl]-4-[4-(2-morpholin-4-ylethoxy)phenyl]penta-1,3-dienyl]methanimine

N-[(1E,3E)-2-[2-(5-chloro-2-fluorophenyl)-1,8-naphthyridin-4-yl]-4-[4-(2-morpholin-4-ylethoxy)phenyl]penta-1,3-dienyl]methanimine (PubChem CID 134188692) has the molecular formula C32H30ClFN4O2 and a molecular weight of 557.07 g/mol. Its IUPAC name is N-[(1E,3E)-2-[2-(5-chloro-2-fluorophenyl)-1,8-naphthyridin-4-yl]-4-[4-(2-morpholin-4-ylethoxy)phenyl]penta-1,3-dienyl]methanimine.

Molecular Properties

Compound NameN-[(1E,3E)-2-[2-(5-chloro-2-fluorophenyl)-1,8-naphthyridin-4-yl]-4-[4-(2-morpholin-4-ylethoxy)phenyl]penta-1,3-dienyl]methanimine
PubChem CID134188692
Molecular FormulaC32H30ClFN4O2
Molecular Weight557.07 g/mol
Exact Mass556.20
IUPAC NameN-[(1E,3E)-2-[2-(5-chloro-2-fluorophenyl)-1,8-naphthyridin-4-yl]-4-[4-(2-morpholin-4-ylethoxy)phenyl]penta-1,3-dienyl]methanimine
SMILESC=N/C=C(\C=C(/C)c1ccc(OCCN2CCOCC2)cc1)c1cc(-c2cc(Cl)ccc2F)nc2ncccc12
InChIInChI=1S/C32H30ClFN4O2/c1-22(23-5-8-26(9-6-23)40-17-14-38-12-15-39-16-13-38)18-24(21-35-2)28-20-31(29-19-25(33)7-10-30(29)34)37-32-27(28)4-3-11-36-32/h3-11,18-21H,2,12-17H2,1H3/b22-18+,24-21+
InChIKeyYYVCINZRONSMMC-MWPSNXSNSA-N
XLogP6.95
TPSA59.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.07
LogP ≤ 56.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(1E,3E)-2-[2-(5-chloro-2-fluorophenyl)-1,8-naphthyridin-4-yl]-4-[4-(2-morpholin-4-ylethoxy)phenyl]penta-1,3-dienyl]methanimine?
The IUPAC name of N-[(1E,3E)-2-[2-(5-chloro-2-fluorophenyl)-1,8-naphthyridin-4-yl]-4-[4-(2-morpholin-4-ylethoxy)phenyl]penta-1,3-dienyl]methanimine (CID 134188692) is N-[(1E,3E)-2-[2-(5-chloro-2-fluorophenyl)-1,8-naphthyridin-4-yl]-4-[4-(2-morpholin-4-ylethoxy)phenyl]penta-1,3-dienyl]methanimine.
What is the SMILES notation for N-[(1E,3E)-2-[2-(5-chloro-2-fluorophenyl)-1,8-naphthyridin-4-yl]-4-[4-(2-morpholin-4-ylethoxy)phenyl]penta-1,3-dienyl]methanimine?
The canonical SMILES for N-[(1E,3E)-2-[2-(5-chloro-2-fluorophenyl)-1,8-naphthyridin-4-yl]-4-[4-(2-morpholin-4-ylethoxy)phenyl]penta-1,3-dienyl]methanimine is C=N/C=C(\C=C(/C)c1ccc(OCCN2CCOCC2)cc1)c1cc(-c2cc(Cl)ccc2F)nc2ncccc12.
What is the InChIKey of N-[(1E,3E)-2-[2-(5-chloro-2-fluorophenyl)-1,8-naphthyridin-4-yl]-4-[4-(2-morpholin-4-ylethoxy)phenyl]penta-1,3-dienyl]methanimine?
The InChIKey is YYVCINZRONSMMC-MWPSNXSNSA-N. The full InChI is InChI=1S/C32H30ClFN4O2/c1-22(23-5-8-26(9-6-23)40-17-14-38-12-15-39-16-13-38)18-24(21-35-2)28-20-31(29-19-25(33)7-10-30(29)34)37-32-27(28)4-3-11-36-32/h3-11,18-21H,2,12-17H2,1H3/b22-18+,24-21+.
What are the key properties of N-[(1E,3E)-2-[2-(5-chloro-2-fluorophenyl)-1,8-naphthyridin-4-yl]-4-[4-(2-morpholin-4-ylethoxy)phenyl]penta-1,3-dienyl]methanimine?
N-[(1E,3E)-2-[2-(5-chloro-2-fluorophenyl)-1,8-naphthyridin-4-yl]-4-[4-(2-morpholin-4-ylethoxy)phenyl]penta-1,3-dienyl]methanimine has a molecular weight of 557.07 g/mol, XLogP of 6.95, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1E,3E)-2-[2-(5-chloro-2-fluorophenyl)-1,8-naphthyridin-4-yl]-4-[4-(2-morpholin-4-ylethoxy)phenyl]penta-1,3-dienyl]methanimine is sourced from PubChem (CID 134188692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).