2-chloro-6-(4-methoxycyclohexa-2,4-dien-1-yl)-4-(2-methyl-6-phenoxyhepta-3,5-dien-3-yl)pyridine-3-carbonitrile

C27H27ClN2O2 — CID 123444939

IUPAC2-chloro-6-(4-methoxycyclohexa-2,4-dien-1-yl)-4-(2-methyl-6-phenoxyhepta-3,5-dien-3-yl)pyridine-3-carbonitrile
SMILESCOC1=CCC(c2cc(C(=CC=C(C)Oc3ccccc3)C(C)C)c(C#N)c(Cl)n2)C=C1
InChIInChI=1S/C27H27ClN2O2/c1-18(2)23(15-10-19(3)32-22-8-6-5-7-9-22)24-16-26(30-27(28)25(24)17-29)20-11-13-21(31-4)14-12-20/h5-11,13-16,18,20H,12H2,1-4H3
InChIKeyAJHRINNBOVYIJD-UHFFFAOYSA-N
MW446.98 g/mol
LogP7.20
Rot. Bonds7

About 2-chloro-6-(4-methoxycyclohexa-2,4-dien-1-yl)-4-(2-methyl-6-phenoxyhepta-3,5-dien-3-yl)pyridine-3-carbonitrile

2-chloro-6-(4-methoxycyclohexa-2,4-dien-1-yl)-4-(2-methyl-6-phenoxyhepta-3,5-dien-3-yl)pyridine-3-carbonitrile (PubChem CID 123444939) has the molecular formula C27H27ClN2O2 and a molecular weight of 446.98 g/mol. Its IUPAC name is 2-chloro-6-(4-methoxycyclohexa-2,4-dien-1-yl)-4-(2-methyl-6-phenoxyhepta-3,5-dien-3-yl)pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-chloro-6-(4-methoxycyclohexa-2,4-dien-1-yl)-4-(2-methyl-6-phenoxyhepta-3,5-dien-3-yl)pyridine-3-carbonitrile
PubChem CID123444939
Molecular FormulaC27H27ClN2O2
Molecular Weight446.98 g/mol
Exact Mass446.18
IUPAC Name2-chloro-6-(4-methoxycyclohexa-2,4-dien-1-yl)-4-(2-methyl-6-phenoxyhepta-3,5-dien-3-yl)pyridine-3-carbonitrile
SMILESCOC1=CCC(c2cc(C(=CC=C(C)Oc3ccccc3)C(C)C)c(C#N)c(Cl)n2)C=C1
InChIInChI=1S/C27H27ClN2O2/c1-18(2)23(15-10-19(3)32-22-8-6-5-7-9-22)24-16-26(30-27(28)25(24)17-29)20-11-13-21(31-4)14-12-20/h5-11,13-16,18,20H,12H2,1-4H3
InChIKeyAJHRINNBOVYIJD-UHFFFAOYSA-N
XLogP7.20
TPSA55.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.98
LogP ≤ 57.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'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 2-chloro-6-(4-methoxycyclohexa-2,4-dien-1-yl)-4-(2-methyl-6-phenoxyhepta-3,5-dien-3-yl)pyridine-3-carbonitrile?
The IUPAC name of 2-chloro-6-(4-methoxycyclohexa-2,4-dien-1-yl)-4-(2-methyl-6-phenoxyhepta-3,5-dien-3-yl)pyridine-3-carbonitrile (CID 123444939) is 2-chloro-6-(4-methoxycyclohexa-2,4-dien-1-yl)-4-(2-methyl-6-phenoxyhepta-3,5-dien-3-yl)pyridine-3-carbonitrile.
What is the SMILES notation for 2-chloro-6-(4-methoxycyclohexa-2,4-dien-1-yl)-4-(2-methyl-6-phenoxyhepta-3,5-dien-3-yl)pyridine-3-carbonitrile?
The canonical SMILES for 2-chloro-6-(4-methoxycyclohexa-2,4-dien-1-yl)-4-(2-methyl-6-phenoxyhepta-3,5-dien-3-yl)pyridine-3-carbonitrile is COC1=CCC(c2cc(C(=CC=C(C)Oc3ccccc3)C(C)C)c(C#N)c(Cl)n2)C=C1.
What is the InChIKey of 2-chloro-6-(4-methoxycyclohexa-2,4-dien-1-yl)-4-(2-methyl-6-phenoxyhepta-3,5-dien-3-yl)pyridine-3-carbonitrile?
The InChIKey is AJHRINNBOVYIJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27ClN2O2/c1-18(2)23(15-10-19(3)32-22-8-6-5-7-9-22)24-16-26(30-27(28)25(24)17-29)20-11-13-21(31-4)14-12-20/h5-11,13-16,18,20H,12H2,1-4H3.
What are the key properties of 2-chloro-6-(4-methoxycyclohexa-2,4-dien-1-yl)-4-(2-methyl-6-phenoxyhepta-3,5-dien-3-yl)pyridine-3-carbonitrile?
2-chloro-6-(4-methoxycyclohexa-2,4-dien-1-yl)-4-(2-methyl-6-phenoxyhepta-3,5-dien-3-yl)pyridine-3-carbonitrile has a molecular weight of 446.98 g/mol, XLogP of 7.20, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-(4-methoxycyclohexa-2,4-dien-1-yl)-4-(2-methyl-6-phenoxyhepta-3,5-dien-3-yl)pyridine-3-carbonitrile is sourced from PubChem (CID 123444939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).