N-[6-(2-methoxy-4-oxocyclohexa-2,5-dien-1-ylidene)-5-methylidenehepta-1,3-dien-2-yl]-N-methylbuta-2,3-dienamide

C20H21NO3 — CID 123583491

IUPACN-[6-(2-methoxy-4-oxocyclohexa-2,5-dien-1-ylidene)-5-methylidenehepta-1,3-dien-2-yl]-N-methylbuta-2,3-dienamide
SMILESC=C=CC(=O)N(C)C(=C)C=CC(=C)C(C)=C1C=CC(=O)C=C1OC
InChIInChI=1S/C20H21NO3/c1-7-8-20(23)21(5)15(3)10-9-14(2)16(4)18-12-11-17(22)13-19(18)24-6/h8-13H,1-3H2,4-6H3
InChIKeyNLEVUEJNKSQVMN-UHFFFAOYSA-N
MW323.39 g/mol
LogP3.40
Rot. Bonds6

About N-[6-(2-methoxy-4-oxocyclohexa-2,5-dien-1-ylidene)-5-methylidenehepta-1,3-dien-2-yl]-N-methylbuta-2,3-dienamide

N-[6-(2-methoxy-4-oxocyclohexa-2,5-dien-1-ylidene)-5-methylidenehepta-1,3-dien-2-yl]-N-methylbuta-2,3-dienamide (PubChem CID 123583491) has the molecular formula C20H21NO3 and a molecular weight of 323.39 g/mol. Its IUPAC name is N-[6-(2-methoxy-4-oxocyclohexa-2,5-dien-1-ylidene)-5-methylidenehepta-1,3-dien-2-yl]-N-methylbuta-2,3-dienamide.

Molecular Properties

Compound NameN-[6-(2-methoxy-4-oxocyclohexa-2,5-dien-1-ylidene)-5-methylidenehepta-1,3-dien-2-yl]-N-methylbuta-2,3-dienamide
PubChem CID123583491
Molecular FormulaC20H21NO3
Molecular Weight323.39 g/mol
Exact Mass323.15
IUPAC NameN-[6-(2-methoxy-4-oxocyclohexa-2,5-dien-1-ylidene)-5-methylidenehepta-1,3-dien-2-yl]-N-methylbuta-2,3-dienamide
SMILESC=C=CC(=O)N(C)C(=C)C=CC(=C)C(C)=C1C=CC(=O)C=C1OC
InChIInChI=1S/C20H21NO3/c1-7-8-20(23)21(5)15(3)10-9-14(2)16(4)18-12-11-17(22)13-19(18)24-6/h8-13H,1-3H2,4-6H3
InChIKeyNLEVUEJNKSQVMN-UHFFFAOYSA-N
XLogP3.40
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.39
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[6-(2-methoxy-4-oxocyclohexa-2,5-dien-1-ylidene)-5-methylidenehepta-1,3-dien-2-yl]-N-methylbuta-2,3-dienamide?
The IUPAC name of N-[6-(2-methoxy-4-oxocyclohexa-2,5-dien-1-ylidene)-5-methylidenehepta-1,3-dien-2-yl]-N-methylbuta-2,3-dienamide (CID 123583491) is N-[6-(2-methoxy-4-oxocyclohexa-2,5-dien-1-ylidene)-5-methylidenehepta-1,3-dien-2-yl]-N-methylbuta-2,3-dienamide.
What is the SMILES notation for N-[6-(2-methoxy-4-oxocyclohexa-2,5-dien-1-ylidene)-5-methylidenehepta-1,3-dien-2-yl]-N-methylbuta-2,3-dienamide?
The canonical SMILES for N-[6-(2-methoxy-4-oxocyclohexa-2,5-dien-1-ylidene)-5-methylidenehepta-1,3-dien-2-yl]-N-methylbuta-2,3-dienamide is C=C=CC(=O)N(C)C(=C)C=CC(=C)C(C)=C1C=CC(=O)C=C1OC.
What is the InChIKey of N-[6-(2-methoxy-4-oxocyclohexa-2,5-dien-1-ylidene)-5-methylidenehepta-1,3-dien-2-yl]-N-methylbuta-2,3-dienamide?
The InChIKey is NLEVUEJNKSQVMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO3/c1-7-8-20(23)21(5)15(3)10-9-14(2)16(4)18-12-11-17(22)13-19(18)24-6/h8-13H,1-3H2,4-6H3.
What are the key properties of N-[6-(2-methoxy-4-oxocyclohexa-2,5-dien-1-ylidene)-5-methylidenehepta-1,3-dien-2-yl]-N-methylbuta-2,3-dienamide?
N-[6-(2-methoxy-4-oxocyclohexa-2,5-dien-1-ylidene)-5-methylidenehepta-1,3-dien-2-yl]-N-methylbuta-2,3-dienamide has a molecular weight of 323.39 g/mol, XLogP of 3.40, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(2-methoxy-4-oxocyclohexa-2,5-dien-1-ylidene)-5-methylidenehepta-1,3-dien-2-yl]-N-methylbuta-2,3-dienamide is sourced from PubChem (CID 123583491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).