2-[(E)-2-[2-chloro-4-formyl-5-(pyridin-3-ylmethoxy)phenyl]ethenyl]-4-phenylpyridine-3-carbonitrile

C27H18ClN3O2 — CID 155670838

IUPAC2-[(E)-2-[2-chloro-4-formyl-5-(pyridin-3-ylmethoxy)phenyl]ethenyl]-4-phenylpyridine-3-carbonitrile
SMILESN#Cc1c(-c2ccccc2)ccnc1/C=C/c1cc(OCc2cccnc2)c(C=O)cc1Cl
InChIInChI=1S/C27H18ClN3O2/c28-25-13-22(17-32)27(33-18-19-5-4-11-30-16-19)14-21(25)8-9-26-24(15-29)23(10-12-31-26)20-6-2-1-3-7-20/h1-14,16-17H,18H2/b9-8+
InChIKeyIGAVXLRHFJGTPR-CMDGGOBGSA-N
MW451.91 g/mol
LogP6.23
Rot. Bonds7

About 2-[(E)-2-[2-chloro-4-formyl-5-(pyridin-3-ylmethoxy)phenyl]ethenyl]-4-phenylpyridine-3-carbonitrile

2-[(E)-2-[2-chloro-4-formyl-5-(pyridin-3-ylmethoxy)phenyl]ethenyl]-4-phenylpyridine-3-carbonitrile (PubChem CID 155670838) has the molecular formula C27H18ClN3O2 and a molecular weight of 451.91 g/mol. Its IUPAC name is 2-[(E)-2-[2-chloro-4-formyl-5-(pyridin-3-ylmethoxy)phenyl]ethenyl]-4-phenylpyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[(E)-2-[2-chloro-4-formyl-5-(pyridin-3-ylmethoxy)phenyl]ethenyl]-4-phenylpyridine-3-carbonitrile
PubChem CID155670838
Molecular FormulaC27H18ClN3O2
Molecular Weight451.91 g/mol
Exact Mass451.11
IUPAC Name2-[(E)-2-[2-chloro-4-formyl-5-(pyridin-3-ylmethoxy)phenyl]ethenyl]-4-phenylpyridine-3-carbonitrile
SMILESN#Cc1c(-c2ccccc2)ccnc1/C=C/c1cc(OCc2cccnc2)c(C=O)cc1Cl
InChIInChI=1S/C27H18ClN3O2/c28-25-13-22(17-32)27(33-18-19-5-4-11-30-16-19)14-21(25)8-9-26-24(15-29)23(10-12-31-26)20-6-2-1-3-7-20/h1-14,16-17H,18H2/b9-8+
InChIKeyIGAVXLRHFJGTPR-CMDGGOBGSA-N
XLogP6.23
TPSA75.87 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.91
LogP ≤ 56.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[5-chloro-4-[(E)-2-(3-cyano-4-phenyl-2-pyridinyl)ethenyl]-2-(oxetan-3-ylmethoxy)phenyl]piperidine-2-carboxylic acid
CID 175067193
2-(pyridin-3-ylmethoxy)benzaldehyde
CID 6485567
2-chloro-4-(pyridin-3-ylmethoxy)benzaldehyde
CID 89247019
4-[(2-bromo-3-phenylphenyl)methoxy]-5-iodo-2-(pyridin-3-ylmethoxy)benzaldehyde
CID 175344127
2-[(E)-2-(5-ethoxy-4-formyl-2-methylphenyl)ethenyl]-6-phenylbenzonitrile
CID 170291113
5-methyl-2-(pyridin-3-ylmethoxy)benzaldehyde
CID 63324438
3-[[5-[(2-bromo-3-phenylphenyl)methoxy]-4-chloro-2-formylphenoxy]methyl]benzonitrile
CID 138488047
4-(2-phenylmethoxyphenyl)pyridine-3-carbaldehyde
CID 13115153
5-[[4-chloro-5-[[2-chloro-3-[2-chloro-3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-formylphenoxy]methyl]phenyl]phenyl]methoxy]-2-formylphenoxy]methyl]pyridine-3-carbonitrile
CID 134307206
5-chloro-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-(pyridin-3-ylmethoxy)benzaldehyde
CID 155375186
3-[[2-(pyridin-3-ylmethoxy)phenoxy]methyl]pyridine
CID 102197893
2-phenylmethoxy-3-pyridin-3-ylbenzaldehyde
CID 22444385

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-[2-chloro-4-formyl-5-(pyridin-3-ylmethoxy)phenyl]ethenyl]-4-phenylpyridine-3-carbonitrile?
The IUPAC name of 2-[(E)-2-[2-chloro-4-formyl-5-(pyridin-3-ylmethoxy)phenyl]ethenyl]-4-phenylpyridine-3-carbonitrile (CID 155670838) is 2-[(E)-2-[2-chloro-4-formyl-5-(pyridin-3-ylmethoxy)phenyl]ethenyl]-4-phenylpyridine-3-carbonitrile.
What is the SMILES notation for 2-[(E)-2-[2-chloro-4-formyl-5-(pyridin-3-ylmethoxy)phenyl]ethenyl]-4-phenylpyridine-3-carbonitrile?
The canonical SMILES for 2-[(E)-2-[2-chloro-4-formyl-5-(pyridin-3-ylmethoxy)phenyl]ethenyl]-4-phenylpyridine-3-carbonitrile is N#Cc1c(-c2ccccc2)ccnc1/C=C/c1cc(OCc2cccnc2)c(C=O)cc1Cl.
What is the InChIKey of 2-[(E)-2-[2-chloro-4-formyl-5-(pyridin-3-ylmethoxy)phenyl]ethenyl]-4-phenylpyridine-3-carbonitrile?
The InChIKey is IGAVXLRHFJGTPR-CMDGGOBGSA-N. The full InChI is InChI=1S/C27H18ClN3O2/c28-25-13-22(17-32)27(33-18-19-5-4-11-30-16-19)14-21(25)8-9-26-24(15-29)23(10-12-31-26)20-6-2-1-3-7-20/h1-14,16-17H,18H2/b9-8+.
What are the key properties of 2-[(E)-2-[2-chloro-4-formyl-5-(pyridin-3-ylmethoxy)phenyl]ethenyl]-4-phenylpyridine-3-carbonitrile?
2-[(E)-2-[2-chloro-4-formyl-5-(pyridin-3-ylmethoxy)phenyl]ethenyl]-4-phenylpyridine-3-carbonitrile has a molecular weight of 451.91 g/mol, XLogP of 6.23, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-[2-chloro-4-formyl-5-(pyridin-3-ylmethoxy)phenyl]ethenyl]-4-phenylpyridine-3-carbonitrile is sourced from PubChem (CID 155670838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).