2-[4-[(6-oxocyclohexa-1,3-dien-1-yl)methylideneamino]hex-3-en-3-yliminomethyl]cyclohexa-2,4-dien-1-one

C20H22N2O2 — CID 70539597

IUPAC2-[4-[(6-oxocyclohexa-1,3-dien-1-yl)methylideneamino]hex-3-en-3-yliminomethyl]cyclohexa-2,4-dien-1-one
SMILESCCC(/N=C/C1=CC=CCC1=O)=C(CC)/N=C/C1=CC=CCC1=O
InChIInChI=1S/C20H22N2O2/c1-3-17(21-13-15-9-5-7-11-19(15)23)18(4-2)22-14-16-10-6-8-12-20(16)24/h5-10,13-14H,3-4,11-12H2,1-2H3/b18-17?,21-13+,22-14+
InChIKeyVSBBEWYLWPTGBK-WCIUECDRSA-N
MW322.41 g/mol
LogP4.07
Rot. Bonds6

About 2-[4-[(6-oxocyclohexa-1,3-dien-1-yl)methylideneamino]hex-3-en-3-yliminomethyl]cyclohexa-2,4-dien-1-one

2-[4-[(6-oxocyclohexa-1,3-dien-1-yl)methylideneamino]hex-3-en-3-yliminomethyl]cyclohexa-2,4-dien-1-one (PubChem CID 70539597) has the molecular formula C20H22N2O2 and a molecular weight of 322.41 g/mol. Its IUPAC name is 2-[4-[(6-oxocyclohexa-1,3-dien-1-yl)methylideneamino]hex-3-en-3-yliminomethyl]cyclohexa-2,4-dien-1-one.

Molecular Properties

Compound Name2-[4-[(6-oxocyclohexa-1,3-dien-1-yl)methylideneamino]hex-3-en-3-yliminomethyl]cyclohexa-2,4-dien-1-one
PubChem CID70539597
Molecular FormulaC20H22N2O2
Molecular Weight322.41 g/mol
Exact Mass322.17
IUPAC Name2-[4-[(6-oxocyclohexa-1,3-dien-1-yl)methylideneamino]hex-3-en-3-yliminomethyl]cyclohexa-2,4-dien-1-one
SMILESCCC(/N=C/C1=CC=CCC1=O)=C(CC)/N=C/C1=CC=CCC1=O
InChIInChI=1S/C20H22N2O2/c1-3-17(21-13-15-9-5-7-11-19(15)23)18(4-2)22-14-16-10-6-8-12-20(16)24/h5-10,13-14H,3-4,11-12H2,1-2H3/b18-17?,21-13+,22-14+
InChIKeyVSBBEWYLWPTGBK-WCIUECDRSA-N
XLogP4.07
TPSA58.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.41
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(6-oxocyclohexa-1,3-dien-1-yl)methylideneamino]hex-3-en-3-yliminomethyl]cyclohexa-2,4-dien-1-one?
The IUPAC name of 2-[4-[(6-oxocyclohexa-1,3-dien-1-yl)methylideneamino]hex-3-en-3-yliminomethyl]cyclohexa-2,4-dien-1-one (CID 70539597) is 2-[4-[(6-oxocyclohexa-1,3-dien-1-yl)methylideneamino]hex-3-en-3-yliminomethyl]cyclohexa-2,4-dien-1-one.
What is the SMILES notation for 2-[4-[(6-oxocyclohexa-1,3-dien-1-yl)methylideneamino]hex-3-en-3-yliminomethyl]cyclohexa-2,4-dien-1-one?
The canonical SMILES for 2-[4-[(6-oxocyclohexa-1,3-dien-1-yl)methylideneamino]hex-3-en-3-yliminomethyl]cyclohexa-2,4-dien-1-one is CCC(/N=C/C1=CC=CCC1=O)=C(CC)/N=C/C1=CC=CCC1=O.
What is the InChIKey of 2-[4-[(6-oxocyclohexa-1,3-dien-1-yl)methylideneamino]hex-3-en-3-yliminomethyl]cyclohexa-2,4-dien-1-one?
The InChIKey is VSBBEWYLWPTGBK-WCIUECDRSA-N. The full InChI is InChI=1S/C20H22N2O2/c1-3-17(21-13-15-9-5-7-11-19(15)23)18(4-2)22-14-16-10-6-8-12-20(16)24/h5-10,13-14H,3-4,11-12H2,1-2H3/b18-17?,21-13+,22-14+.
What are the key properties of 2-[4-[(6-oxocyclohexa-1,3-dien-1-yl)methylideneamino]hex-3-en-3-yliminomethyl]cyclohexa-2,4-dien-1-one?
2-[4-[(6-oxocyclohexa-1,3-dien-1-yl)methylideneamino]hex-3-en-3-yliminomethyl]cyclohexa-2,4-dien-1-one has a molecular weight of 322.41 g/mol, XLogP of 4.07, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(6-oxocyclohexa-1,3-dien-1-yl)methylideneamino]hex-3-en-3-yliminomethyl]cyclohexa-2,4-dien-1-one is sourced from PubChem (CID 70539597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).