4-[3-(2,4-difluorophenyl)-6-[1-(3,4-dihydropyridin-5-yl)ethylideneamino]-5-methoxycyclohexa-2,4-dien-1-yl]pentan-1-ol

C25H30F2N2O2 — CID 123244007

IUPAC4-[3-(2,4-difluorophenyl)-6-[1-(3,4-dihydropyridin-5-yl)ethylideneamino]-5-methoxycyclohexa-2,4-dien-1-yl]pentan-1-ol
SMILESCOC1=CC(c2ccc(F)cc2F)=CC(C(C)CCCO)C1/N=C(\C)C1=CN=CCC1
InChIInChI=1S/C25H30F2N2O2/c1-16(6-5-11-30)22-12-19(21-9-8-20(26)14-23(21)27)13-24(31-3)25(22)29-17(2)18-7-4-10-28-15-18/h8-10,12-16,22,25,30H,4-7,11H2,1-3H3/b29-17+
InChIKeyKIIXKQIYOSAGKC-STBIYBPSSA-N
MW428.52 g/mol
LogP5.49
Rot. Bonds8

About 4-[3-(2,4-difluorophenyl)-6-[1-(3,4-dihydropyridin-5-yl)ethylideneamino]-5-methoxycyclohexa-2,4-dien-1-yl]pentan-1-ol

4-[3-(2,4-difluorophenyl)-6-[1-(3,4-dihydropyridin-5-yl)ethylideneamino]-5-methoxycyclohexa-2,4-dien-1-yl]pentan-1-ol (PubChem CID 123244007) has the molecular formula C25H30F2N2O2 and a molecular weight of 428.52 g/mol. Its IUPAC name is 4-[3-(2,4-difluorophenyl)-6-[1-(3,4-dihydropyridin-5-yl)ethylideneamino]-5-methoxycyclohexa-2,4-dien-1-yl]pentan-1-ol.

Molecular Properties

Compound Name4-[3-(2,4-difluorophenyl)-6-[1-(3,4-dihydropyridin-5-yl)ethylideneamino]-5-methoxycyclohexa-2,4-dien-1-yl]pentan-1-ol
PubChem CID123244007
Molecular FormulaC25H30F2N2O2
Molecular Weight428.52 g/mol
Exact Mass428.23
IUPAC Name4-[3-(2,4-difluorophenyl)-6-[1-(3,4-dihydropyridin-5-yl)ethylideneamino]-5-methoxycyclohexa-2,4-dien-1-yl]pentan-1-ol
SMILESCOC1=CC(c2ccc(F)cc2F)=CC(C(C)CCCO)C1/N=C(\C)C1=CN=CCC1
InChIInChI=1S/C25H30F2N2O2/c1-16(6-5-11-30)22-12-19(21-9-8-20(26)14-23(21)27)13-24(31-3)25(22)29-17(2)18-7-4-10-28-15-18/h8-10,12-16,22,25,30H,4-7,11H2,1-3H3/b29-17+
InChIKeyKIIXKQIYOSAGKC-STBIYBPSSA-N
XLogP5.49
TPSA54.18 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.52
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(2,4-difluorophenyl)-6-[1-(3,4-dihydropyridin-5-yl)ethylideneamino]-5-methoxycyclohexa-2,4-dien-1-yl]pentan-1-ol?
The IUPAC name of 4-[3-(2,4-difluorophenyl)-6-[1-(3,4-dihydropyridin-5-yl)ethylideneamino]-5-methoxycyclohexa-2,4-dien-1-yl]pentan-1-ol (CID 123244007) is 4-[3-(2,4-difluorophenyl)-6-[1-(3,4-dihydropyridin-5-yl)ethylideneamino]-5-methoxycyclohexa-2,4-dien-1-yl]pentan-1-ol.
What is the SMILES notation for 4-[3-(2,4-difluorophenyl)-6-[1-(3,4-dihydropyridin-5-yl)ethylideneamino]-5-methoxycyclohexa-2,4-dien-1-yl]pentan-1-ol?
The canonical SMILES for 4-[3-(2,4-difluorophenyl)-6-[1-(3,4-dihydropyridin-5-yl)ethylideneamino]-5-methoxycyclohexa-2,4-dien-1-yl]pentan-1-ol is COC1=CC(c2ccc(F)cc2F)=CC(C(C)CCCO)C1/N=C(\C)C1=CN=CCC1.
What is the InChIKey of 4-[3-(2,4-difluorophenyl)-6-[1-(3,4-dihydropyridin-5-yl)ethylideneamino]-5-methoxycyclohexa-2,4-dien-1-yl]pentan-1-ol?
The InChIKey is KIIXKQIYOSAGKC-STBIYBPSSA-N. The full InChI is InChI=1S/C25H30F2N2O2/c1-16(6-5-11-30)22-12-19(21-9-8-20(26)14-23(21)27)13-24(31-3)25(22)29-17(2)18-7-4-10-28-15-18/h8-10,12-16,22,25,30H,4-7,11H2,1-3H3/b29-17+.
What are the key properties of 4-[3-(2,4-difluorophenyl)-6-[1-(3,4-dihydropyridin-5-yl)ethylideneamino]-5-methoxycyclohexa-2,4-dien-1-yl]pentan-1-ol?
4-[3-(2,4-difluorophenyl)-6-[1-(3,4-dihydropyridin-5-yl)ethylideneamino]-5-methoxycyclohexa-2,4-dien-1-yl]pentan-1-ol has a molecular weight of 428.52 g/mol, XLogP of 5.49, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2,4-difluorophenyl)-6-[1-(3,4-dihydropyridin-5-yl)ethylideneamino]-5-methoxycyclohexa-2,4-dien-1-yl]pentan-1-ol is sourced from PubChem (CID 123244007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).