1-[(1E,3E)-2,3-diisocyano-4-(2-methoxyphenyl)buta-1,3-dienyl]-2-methoxybenzene

C20H16N2O2 — CID 86626449

IUPAC1-[(1E,3E)-2,3-diisocyano-4-(2-methoxyphenyl)buta-1,3-dienyl]-2-methoxybenzene
SMILES[C-]#[N+]C(=C/c1ccccc1OC)/C(=C\c1ccccc1OC)[N+]#[C-]
InChIInChI=1S/C20H16N2O2/c1-21-17(13-15-9-5-7-11-19(15)23-3)18(22-2)14-16-10-6-8-12-20(16)24-4/h5-14H,3-4H3/b17-13+,18-14+
InChIKeyKSPOOJWDJPTCNV-HBKJEHTGSA-N
MW316.36 g/mol
LogP4.92
Rot. Bonds5

About 1-[(1E,3E)-2,3-diisocyano-4-(2-methoxyphenyl)buta-1,3-dienyl]-2-methoxybenzene

1-[(1E,3E)-2,3-diisocyano-4-(2-methoxyphenyl)buta-1,3-dienyl]-2-methoxybenzene (PubChem CID 86626449) has the molecular formula C20H16N2O2 and a molecular weight of 316.36 g/mol. Its IUPAC name is 1-[(1E,3E)-2,3-diisocyano-4-(2-methoxyphenyl)buta-1,3-dienyl]-2-methoxybenzene.

Molecular Properties

Compound Name1-[(1E,3E)-2,3-diisocyano-4-(2-methoxyphenyl)buta-1,3-dienyl]-2-methoxybenzene
PubChem CID86626449
Molecular FormulaC20H16N2O2
Molecular Weight316.36 g/mol
Exact Mass316.12
IUPAC Name1-[(1E,3E)-2,3-diisocyano-4-(2-methoxyphenyl)buta-1,3-dienyl]-2-methoxybenzene
SMILES[C-]#[N+]C(=C/c1ccccc1OC)/C(=C\c1ccccc1OC)[N+]#[C-]
InChIInChI=1S/C20H16N2O2/c1-21-17(13-15-9-5-7-11-19(15)23-3)18(22-2)14-16-10-6-8-12-20(16)24-4/h5-14H,3-4H3/b17-13+,18-14+
InChIKeyKSPOOJWDJPTCNV-HBKJEHTGSA-N
XLogP4.92
TPSA27.18 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-[(1E,3E)-2,3-diisocyano-4-(2-methoxyphenyl)buta-1,3-dienyl]-2-methoxybenzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-(2-methoxyphenyl)-1-trimethylsilylethenyl]-trimethylsilane
CID 102296582
(2E,3E)-2,3-bis[(2-methoxyphenyl)methylidene]butanedial
CID 87977206
1-[(E)-2-fluorobut-1-en-3-ynyl]-2-methoxybenzene
CID 71504864
N-[4-(2-methoxyphenyl)-3-methylbut-3-en-2-ylidene]hydroxylamine
CID 131843568
3-(2-methoxyphenyl)-2-methylprop-2-en-1-amine
CID 79329267
1-[(Z)-3-chloro-2-methylprop-1-enyl]-2-methoxybenzene
CID 131589016
methyl (Z)-2-methoxy-3-(2-methoxyphenyl)prop-2-enoate
CID 10867868
N-[(E)-1-(2-methoxyphenyl)prop-1-en-2-yl]acetamide
CID 102363599
1-[2-(chloromethyl)-3-methylbut-1-enyl]-2-methoxybenzene
CID 79334601
methyl (2Z)-2-[(2-methoxyphenyl)methylidene]-3-oxobutanoate
CID 70489657
1-[(Z)-2-chloro-2-nitroethenyl]-2-methoxybenzene
CID 15396657
1-[(E)-3,3-dimethylbut-1-enyl]-2-methoxybenzene
CID 10375267

Frequently Asked Questions

What is the IUPAC name of 1-[(1E,3E)-2,3-diisocyano-4-(2-methoxyphenyl)buta-1,3-dienyl]-2-methoxybenzene?
The IUPAC name of 1-[(1E,3E)-2,3-diisocyano-4-(2-methoxyphenyl)buta-1,3-dienyl]-2-methoxybenzene (CID 86626449) is 1-[(1E,3E)-2,3-diisocyano-4-(2-methoxyphenyl)buta-1,3-dienyl]-2-methoxybenzene.
What is the SMILES notation for 1-[(1E,3E)-2,3-diisocyano-4-(2-methoxyphenyl)buta-1,3-dienyl]-2-methoxybenzene?
The canonical SMILES for 1-[(1E,3E)-2,3-diisocyano-4-(2-methoxyphenyl)buta-1,3-dienyl]-2-methoxybenzene is [C-]#[N+]C(=C/c1ccccc1OC)/C(=C\c1ccccc1OC)[N+]#[C-].
What is the InChIKey of 1-[(1E,3E)-2,3-diisocyano-4-(2-methoxyphenyl)buta-1,3-dienyl]-2-methoxybenzene?
The InChIKey is KSPOOJWDJPTCNV-HBKJEHTGSA-N. The full InChI is InChI=1S/C20H16N2O2/c1-21-17(13-15-9-5-7-11-19(15)23-3)18(22-2)14-16-10-6-8-12-20(16)24-4/h5-14H,3-4H3/b17-13+,18-14+.
What are the key properties of 1-[(1E,3E)-2,3-diisocyano-4-(2-methoxyphenyl)buta-1,3-dienyl]-2-methoxybenzene?
1-[(1E,3E)-2,3-diisocyano-4-(2-methoxyphenyl)buta-1,3-dienyl]-2-methoxybenzene has a molecular weight of 316.36 g/mol, XLogP of 4.92, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1E,3E)-2,3-diisocyano-4-(2-methoxyphenyl)buta-1,3-dienyl]-2-methoxybenzene is sourced from PubChem (CID 86626449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).