acetonitrile;benzyl (1Z)-N-(cyclohexa-1,3-dien-1-ylmethoxy)-4-hydroxybenzenecarboximidate;prop-1-ene

C26H30N2O3 — CID 142925516

IUPACacetonitrile;benzyl (1Z)-N-(cyclohexa-1,3-dien-1-ylmethoxy)-4-hydroxybenzenecarboximidate;prop-1-ene
SMILESC=CC.CC#N.Oc1ccc(/C(=N/OCC2=CC=CCC2)OCc2ccccc2)cc1
InChIInChI=1S/C21H21NO3.C3H6.C2H3N/c23-20-13-11-19(12-14-20)21(24-15-17-7-3-1-4-8-17)22-25-16-18-9-5-2-6-10-18;1-3-2;1-2-3/h1-5,7-9,11-14,23H,6,10,15-16H2;3H,1H2,2H3;1H3/b22-21-;;
InChIKeyLUXZNIFALDYNIP-RKFQPGFBSA-N
MW418.54 g/mol
LogP6.29
Rot. Bonds6

About acetonitrile;benzyl (1Z)-N-(cyclohexa-1,3-dien-1-ylmethoxy)-4-hydroxybenzenecarboximidate;prop-1-ene

acetonitrile;benzyl (1Z)-N-(cyclohexa-1,3-dien-1-ylmethoxy)-4-hydroxybenzenecarboximidate;prop-1-ene (PubChem CID 142925516) has the molecular formula C26H30N2O3 and a molecular weight of 418.54 g/mol. Its IUPAC name is acetonitrile;benzyl (1Z)-N-(cyclohexa-1,3-dien-1-ylmethoxy)-4-hydroxybenzenecarboximidate;prop-1-ene.

Molecular Properties

Compound Nameacetonitrile;benzyl (1Z)-N-(cyclohexa-1,3-dien-1-ylmethoxy)-4-hydroxybenzenecarboximidate;prop-1-ene
PubChem CID142925516
Molecular FormulaC26H30N2O3
Molecular Weight418.54 g/mol
Exact Mass418.23
IUPAC Nameacetonitrile;benzyl (1Z)-N-(cyclohexa-1,3-dien-1-ylmethoxy)-4-hydroxybenzenecarboximidate;prop-1-ene
SMILESC=CC.CC#N.Oc1ccc(/C(=N/OCC2=CC=CCC2)OCc2ccccc2)cc1
InChIInChI=1S/C21H21NO3.C3H6.C2H3N/c23-20-13-11-19(12-14-20)21(24-15-17-7-3-1-4-8-17)22-25-16-18-9-5-2-6-10-18;1-3-2;1-2-3/h1-5,7-9,11-14,23H,6,10,15-16H2;3H,1H2,2H3;1H3/b22-21-;;
InChIKeyLUXZNIFALDYNIP-RKFQPGFBSA-N
XLogP6.29
TPSA74.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.54
LogP ≤ 56.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze acetonitrile;benzyl (1Z)-N-(cyclohexa-1,3-dien-1-ylmethoxy)-4-hydroxybenzenecarboximidate;prop-1-ene with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of acetonitrile;benzyl (1Z)-N-(cyclohexa-1,3-dien-1-ylmethoxy)-4-hydroxybenzenecarboximidate;prop-1-ene?
The IUPAC name of acetonitrile;benzyl (1Z)-N-(cyclohexa-1,3-dien-1-ylmethoxy)-4-hydroxybenzenecarboximidate;prop-1-ene (CID 142925516) is acetonitrile;benzyl (1Z)-N-(cyclohexa-1,3-dien-1-ylmethoxy)-4-hydroxybenzenecarboximidate;prop-1-ene.
What is the SMILES notation for acetonitrile;benzyl (1Z)-N-(cyclohexa-1,3-dien-1-ylmethoxy)-4-hydroxybenzenecarboximidate;prop-1-ene?
The canonical SMILES for acetonitrile;benzyl (1Z)-N-(cyclohexa-1,3-dien-1-ylmethoxy)-4-hydroxybenzenecarboximidate;prop-1-ene is C=CC.CC#N.Oc1ccc(/C(=N/OCC2=CC=CCC2)OCc2ccccc2)cc1.
What is the InChIKey of acetonitrile;benzyl (1Z)-N-(cyclohexa-1,3-dien-1-ylmethoxy)-4-hydroxybenzenecarboximidate;prop-1-ene?
The InChIKey is LUXZNIFALDYNIP-RKFQPGFBSA-N. The full InChI is InChI=1S/C21H21NO3.C3H6.C2H3N/c23-20-13-11-19(12-14-20)21(24-15-17-7-3-1-4-8-17)22-25-16-18-9-5-2-6-10-18;1-3-2;1-2-3/h1-5,7-9,11-14,23H,6,10,15-16H2;3H,1H2,2H3;1H3/b22-21-;;.
What are the key properties of acetonitrile;benzyl (1Z)-N-(cyclohexa-1,3-dien-1-ylmethoxy)-4-hydroxybenzenecarboximidate;prop-1-ene?
acetonitrile;benzyl (1Z)-N-(cyclohexa-1,3-dien-1-ylmethoxy)-4-hydroxybenzenecarboximidate;prop-1-ene has a molecular weight of 418.54 g/mol, XLogP of 6.29, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for acetonitrile;benzyl (1Z)-N-(cyclohexa-1,3-dien-1-ylmethoxy)-4-hydroxybenzenecarboximidate;prop-1-ene is sourced from PubChem (CID 142925516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).