(Z)-2-isocyano-3-(4-phenylmethoxyphenyl)but-2-enenitrile

C18H14N2O — CID 59447576

IUPAC(Z)-2-isocyano-3-(4-phenylmethoxyphenyl)but-2-enenitrile
SMILES[C-]#[N+]/C(C#N)=C(/C)c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C18H14N2O/c1-14(18(12-19)20-2)16-8-10-17(11-9-16)21-13-15-6-4-3-5-7-15/h3-11H,13H2,1H3/b18-14-
InChIKeyBDJFTEQOQIVPBN-JXAWBTAJSA-N
MW274.32 g/mol
LogP4.44
Rot. Bonds4

About (Z)-2-isocyano-3-(4-phenylmethoxyphenyl)but-2-enenitrile

(Z)-2-isocyano-3-(4-phenylmethoxyphenyl)but-2-enenitrile (PubChem CID 59447576) has the molecular formula C18H14N2O and a molecular weight of 274.32 g/mol. Its IUPAC name is (Z)-2-isocyano-3-(4-phenylmethoxyphenyl)but-2-enenitrile.

Molecular Properties

Compound Name(Z)-2-isocyano-3-(4-phenylmethoxyphenyl)but-2-enenitrile
PubChem CID59447576
Molecular FormulaC18H14N2O
Molecular Weight274.32 g/mol
Exact Mass274.11
IUPAC Name(Z)-2-isocyano-3-(4-phenylmethoxyphenyl)but-2-enenitrile
SMILES[C-]#[N+]/C(C#N)=C(/C)c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C18H14N2O/c1-14(18(12-19)20-2)16-8-10-17(11-9-16)21-13-15-6-4-3-5-7-15/h3-11H,13H2,1H3/b18-14-
InChIKeyBDJFTEQOQIVPBN-JXAWBTAJSA-N
XLogP4.44
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Related Compounds

1-(3-methylbut-2-en-2-yl)-4-phenylmethoxybenzene
CID 174702453
2-fluoro-3-(4-phenylmethoxyphenyl)but-2-enoic acid
CID 79736838
4-phenylmethoxybenzoic acid
CID 68896574
2-[1-[4-[(4-ethenylphenyl)methoxy]phenyl]ethylidene]propanedinitrile
CID 89231476
acetamido 4-phenylmethoxybenzoate
CID 174287466
(E)-N-phenoxy-1-(4-phenylmethoxyphenyl)ethanimine
CID 177429054
1-phenylmethoxy-4-propoxybenzene
CID 10728874
4-phenylmethoxybenzoyl fluoride
CID 154719359
(4-methylphenyl)-(4-phenylmethoxyphenyl)methanone
CID 58133168
2-hydroxy-2-(4-phenylmethoxyphenyl)acetonitrile
CID 15557528
N-[1-(4-phenylmethoxyphenyl)propan-2-ylidene]hydroxylamine
CID 88750073
(NZ)-N-[1-(4-phenylmethoxyphenyl)propan-2-ylidene]hydroxylamine
CID 79015794

Frequently Asked Questions

What is the IUPAC name of (Z)-2-isocyano-3-(4-phenylmethoxyphenyl)but-2-enenitrile?
The IUPAC name of (Z)-2-isocyano-3-(4-phenylmethoxyphenyl)but-2-enenitrile (CID 59447576) is (Z)-2-isocyano-3-(4-phenylmethoxyphenyl)but-2-enenitrile.
What is the SMILES notation for (Z)-2-isocyano-3-(4-phenylmethoxyphenyl)but-2-enenitrile?
The canonical SMILES for (Z)-2-isocyano-3-(4-phenylmethoxyphenyl)but-2-enenitrile is [C-]#[N+]/C(C#N)=C(/C)c1ccc(OCc2ccccc2)cc1.
What is the InChIKey of (Z)-2-isocyano-3-(4-phenylmethoxyphenyl)but-2-enenitrile?
The InChIKey is BDJFTEQOQIVPBN-JXAWBTAJSA-N. The full InChI is InChI=1S/C18H14N2O/c1-14(18(12-19)20-2)16-8-10-17(11-9-16)21-13-15-6-4-3-5-7-15/h3-11H,13H2,1H3/b18-14-.
What are the key properties of (Z)-2-isocyano-3-(4-phenylmethoxyphenyl)but-2-enenitrile?
(Z)-2-isocyano-3-(4-phenylmethoxyphenyl)but-2-enenitrile has a molecular weight of 274.32 g/mol, XLogP of 4.44, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-isocyano-3-(4-phenylmethoxyphenyl)but-2-enenitrile is sourced from PubChem (CID 59447576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).