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

C20H16N2O2 — CID 6444453

IUPAC1-[(1Z,3Z)-2,3-diisocyano-4-(4-methoxyphenyl)buta-1,3-dienyl]-4-methoxybenzene
SMILES[C-]#[N+]C(=C\c1ccc(OC)cc1)/C(=C/c1ccc(OC)cc1)[N+]#[C-]
InChIInChI=1S/C20H16N2O2/c1-21-19(13-15-5-9-17(23-3)10-6-15)20(22-2)14-16-7-11-18(24-4)12-8-16/h5-14H,3-4H3/b19-13-,20-14-
InChIKeyVJKZMXOJMQCHRI-AXPXABNXSA-N
MW316.36 g/mol
LogP4.92
Rot. Bonds5

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

1-[(1Z,3Z)-2,3-diisocyano-4-(4-methoxyphenyl)buta-1,3-dienyl]-4-methoxybenzene (PubChem CID 6444453) has the molecular formula C20H16N2O2 and a molecular weight of 316.36 g/mol. Its IUPAC name is 1-[(1Z,3Z)-2,3-diisocyano-4-(4-methoxyphenyl)buta-1,3-dienyl]-4-methoxybenzene.

Molecular Properties

Compound Name1-[(1Z,3Z)-2,3-diisocyano-4-(4-methoxyphenyl)buta-1,3-dienyl]-4-methoxybenzene
PubChem CID6444453
Molecular FormulaC20H16N2O2
Molecular Weight316.36 g/mol
Exact Mass316.12
IUPAC Name1-[(1Z,3Z)-2,3-diisocyano-4-(4-methoxyphenyl)buta-1,3-dienyl]-4-methoxybenzene
SMILES[C-]#[N+]C(=C\c1ccc(OC)cc1)/C(=C/c1ccc(OC)cc1)[N+]#[C-]
InChIInChI=1S/C20H16N2O2/c1-21-19(13-15-5-9-17(23-3)10-6-15)20(22-2)14-16-7-11-18(24-4)12-8-16/h5-14H,3-4H3/b19-13-,20-14-
InChIKeyVJKZMXOJMQCHRI-AXPXABNXSA-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'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(1Z,3Z)-2,3-diisocyano-4-(4-methoxyphenyl)buta-1,3-dienyl]-4-methoxybenzene?
The IUPAC name of 1-[(1Z,3Z)-2,3-diisocyano-4-(4-methoxyphenyl)buta-1,3-dienyl]-4-methoxybenzene (CID 6444453) is 1-[(1Z,3Z)-2,3-diisocyano-4-(4-methoxyphenyl)buta-1,3-dienyl]-4-methoxybenzene.
What is the SMILES notation for 1-[(1Z,3Z)-2,3-diisocyano-4-(4-methoxyphenyl)buta-1,3-dienyl]-4-methoxybenzene?
The canonical SMILES for 1-[(1Z,3Z)-2,3-diisocyano-4-(4-methoxyphenyl)buta-1,3-dienyl]-4-methoxybenzene is [C-]#[N+]C(=C\c1ccc(OC)cc1)/C(=C/c1ccc(OC)cc1)[N+]#[C-].
What is the InChIKey of 1-[(1Z,3Z)-2,3-diisocyano-4-(4-methoxyphenyl)buta-1,3-dienyl]-4-methoxybenzene?
The InChIKey is VJKZMXOJMQCHRI-AXPXABNXSA-N. The full InChI is InChI=1S/C20H16N2O2/c1-21-19(13-15-5-9-17(23-3)10-6-15)20(22-2)14-16-7-11-18(24-4)12-8-16/h5-14H,3-4H3/b19-13-,20-14-.
What are the key properties of 1-[(1Z,3Z)-2,3-diisocyano-4-(4-methoxyphenyl)buta-1,3-dienyl]-4-methoxybenzene?
1-[(1Z,3Z)-2,3-diisocyano-4-(4-methoxyphenyl)buta-1,3-dienyl]-4-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-[(1Z,3Z)-2,3-diisocyano-4-(4-methoxyphenyl)buta-1,3-dienyl]-4-methoxybenzene is sourced from PubChem (CID 6444453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).