2-[3-(3-chloro-5-phenylmethoxyphenyl)-2,6-dioxo-1-pyridin-3-yl-3H-pyridin-5-yl]benzonitrile

C30H20ClN3O3 — CID 155803120

IUPAC2-[3-(3-chloro-5-phenylmethoxyphenyl)-2,6-dioxo-1-pyridin-3-yl-3H-pyridin-5-yl]benzonitrile
SMILESN#Cc1ccccc1C1=CC(c2cc(Cl)cc(OCc3ccccc3)c2)C(=O)N(c2cccnc2)C1=O
InChIInChI=1S/C30H20ClN3O3/c31-23-13-22(14-25(15-23)37-19-20-7-2-1-3-8-20)27-16-28(26-11-5-4-9-21(26)17-32)30(36)34(29(27)35)24-10-6-12-33-18-24/h1-16,18,27H,19H2
InChIKeyCRYITMGNJUZSOY-UHFFFAOYSA-N
MW505.96 g/mol
LogP5.93
Rot. Bonds6

About 2-[3-(3-chloro-5-phenylmethoxyphenyl)-2,6-dioxo-1-pyridin-3-yl-3H-pyridin-5-yl]benzonitrile

2-[3-(3-chloro-5-phenylmethoxyphenyl)-2,6-dioxo-1-pyridin-3-yl-3H-pyridin-5-yl]benzonitrile (PubChem CID 155803120) has the molecular formula C30H20ClN3O3 and a molecular weight of 505.96 g/mol. Its IUPAC name is 2-[3-(3-chloro-5-phenylmethoxyphenyl)-2,6-dioxo-1-pyridin-3-yl-3H-pyridin-5-yl]benzonitrile.

Molecular Properties

Compound Name2-[3-(3-chloro-5-phenylmethoxyphenyl)-2,6-dioxo-1-pyridin-3-yl-3H-pyridin-5-yl]benzonitrile
PubChem CID155803120
Molecular FormulaC30H20ClN3O3
Molecular Weight505.96 g/mol
Exact Mass505.12
IUPAC Name2-[3-(3-chloro-5-phenylmethoxyphenyl)-2,6-dioxo-1-pyridin-3-yl-3H-pyridin-5-yl]benzonitrile
SMILESN#Cc1ccccc1C1=CC(c2cc(Cl)cc(OCc3ccccc3)c2)C(=O)N(c2cccnc2)C1=O
InChIInChI=1S/C30H20ClN3O3/c31-23-13-22(14-25(15-23)37-19-20-7-2-1-3-8-20)27-16-28(26-11-5-4-9-21(26)17-32)30(36)34(29(27)35)24-10-6-12-33-18-24/h1-16,18,27H,19H2
InChIKeyCRYITMGNJUZSOY-UHFFFAOYSA-N
XLogP5.93
TPSA83.29 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.96
LogP ≤ 55.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-chloro-5-phenylmethoxyphenyl)-2,6-dioxo-1-pyridin-3-yl-3H-pyridin-5-yl]benzonitrile?
The IUPAC name of 2-[3-(3-chloro-5-phenylmethoxyphenyl)-2,6-dioxo-1-pyridin-3-yl-3H-pyridin-5-yl]benzonitrile (CID 155803120) is 2-[3-(3-chloro-5-phenylmethoxyphenyl)-2,6-dioxo-1-pyridin-3-yl-3H-pyridin-5-yl]benzonitrile.
What is the SMILES notation for 2-[3-(3-chloro-5-phenylmethoxyphenyl)-2,6-dioxo-1-pyridin-3-yl-3H-pyridin-5-yl]benzonitrile?
The canonical SMILES for 2-[3-(3-chloro-5-phenylmethoxyphenyl)-2,6-dioxo-1-pyridin-3-yl-3H-pyridin-5-yl]benzonitrile is N#Cc1ccccc1C1=CC(c2cc(Cl)cc(OCc3ccccc3)c2)C(=O)N(c2cccnc2)C1=O.
What is the InChIKey of 2-[3-(3-chloro-5-phenylmethoxyphenyl)-2,6-dioxo-1-pyridin-3-yl-3H-pyridin-5-yl]benzonitrile?
The InChIKey is CRYITMGNJUZSOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H20ClN3O3/c31-23-13-22(14-25(15-23)37-19-20-7-2-1-3-8-20)27-16-28(26-11-5-4-9-21(26)17-32)30(36)34(29(27)35)24-10-6-12-33-18-24/h1-16,18,27H,19H2.
What are the key properties of 2-[3-(3-chloro-5-phenylmethoxyphenyl)-2,6-dioxo-1-pyridin-3-yl-3H-pyridin-5-yl]benzonitrile?
2-[3-(3-chloro-5-phenylmethoxyphenyl)-2,6-dioxo-1-pyridin-3-yl-3H-pyridin-5-yl]benzonitrile has a molecular weight of 505.96 g/mol, XLogP of 5.93, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-chloro-5-phenylmethoxyphenyl)-2,6-dioxo-1-pyridin-3-yl-3H-pyridin-5-yl]benzonitrile is sourced from PubChem (CID 155803120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).