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

C19H14N2O2 — CID 6441021

IUPAC4-[(1Z,3Z)-2,3-diisocyano-4-(4-methoxyphenyl)buta-1,3-dienyl]phenol
SMILES[C-]#[N+]C(=C\c1ccc(O)cc1)/C(=C/c1ccc(OC)cc1)[N+]#[C-]
InChIInChI=1S/C19H14N2O2/c1-20-18(12-14-4-8-16(22)9-5-14)19(21-2)13-15-6-10-17(23-3)11-7-15/h4-13,22H,3H3/b18-12-,19-13-
InChIKeyNIFGBMKUAMIQJA-BKHHGCLFSA-N
MW302.33 g/mol
LogP4.62
Rot. Bonds4

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

4-[(1Z,3Z)-2,3-diisocyano-4-(4-methoxyphenyl)buta-1,3-dienyl]phenol (PubChem CID 6441021) has the molecular formula C19H14N2O2 and a molecular weight of 302.33 g/mol. Its IUPAC name is 4-[(1Z,3Z)-2,3-diisocyano-4-(4-methoxyphenyl)buta-1,3-dienyl]phenol.

Molecular Properties

Compound Name4-[(1Z,3Z)-2,3-diisocyano-4-(4-methoxyphenyl)buta-1,3-dienyl]phenol
PubChem CID6441021
Molecular FormulaC19H14N2O2
Molecular Weight302.33 g/mol
Exact Mass302.11
IUPAC Name4-[(1Z,3Z)-2,3-diisocyano-4-(4-methoxyphenyl)buta-1,3-dienyl]phenol
SMILES[C-]#[N+]C(=C\c1ccc(O)cc1)/C(=C/c1ccc(OC)cc1)[N+]#[C-]
InChIInChI=1S/C19H14N2O2/c1-20-18(12-14-4-8-16(22)9-5-14)19(21-2)13-15-6-10-17(23-3)11-7-15/h4-13,22H,3H3/b18-12-,19-13-
InChIKeyNIFGBMKUAMIQJA-BKHHGCLFSA-N
XLogP4.62
TPSA38.18 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 54.62
H-Bond Donors ≤ 51
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 4-[(1Z,3Z)-2,3-diisocyano-4-(4-methoxyphenyl)buta-1,3-dienyl]phenol?
The IUPAC name of 4-[(1Z,3Z)-2,3-diisocyano-4-(4-methoxyphenyl)buta-1,3-dienyl]phenol (CID 6441021) is 4-[(1Z,3Z)-2,3-diisocyano-4-(4-methoxyphenyl)buta-1,3-dienyl]phenol.
What is the SMILES notation for 4-[(1Z,3Z)-2,3-diisocyano-4-(4-methoxyphenyl)buta-1,3-dienyl]phenol?
The canonical SMILES for 4-[(1Z,3Z)-2,3-diisocyano-4-(4-methoxyphenyl)buta-1,3-dienyl]phenol is [C-]#[N+]C(=C\c1ccc(O)cc1)/C(=C/c1ccc(OC)cc1)[N+]#[C-].
What is the InChIKey of 4-[(1Z,3Z)-2,3-diisocyano-4-(4-methoxyphenyl)buta-1,3-dienyl]phenol?
The InChIKey is NIFGBMKUAMIQJA-BKHHGCLFSA-N. The full InChI is InChI=1S/C19H14N2O2/c1-20-18(12-14-4-8-16(22)9-5-14)19(21-2)13-15-6-10-17(23-3)11-7-15/h4-13,22H,3H3/b18-12-,19-13-.
What are the key properties of 4-[(1Z,3Z)-2,3-diisocyano-4-(4-methoxyphenyl)buta-1,3-dienyl]phenol?
4-[(1Z,3Z)-2,3-diisocyano-4-(4-methoxyphenyl)buta-1,3-dienyl]phenol has a molecular weight of 302.33 g/mol, XLogP of 4.62, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1Z,3Z)-2,3-diisocyano-4-(4-methoxyphenyl)buta-1,3-dienyl]phenol is sourced from PubChem (CID 6441021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).