4-[2-(4-chlorocyclohexa-2,4-diene-1-carbonyl)cyclohepta-1,4-dien-1-yl]-5-iodo-1,2-oxazole-3-carbaldehyde

C18H15ClINO3 — CID 163492961

IUPAC4-[2-(4-chlorocyclohexa-2,4-diene-1-carbonyl)cyclohepta-1,4-dien-1-yl]-5-iodo-1,2-oxazole-3-carbaldehyde
SMILESO=Cc1noc(I)c1C1=C(C(=O)C2C=CC(Cl)=CC2)CC=CCC1
InChIInChI=1S/C18H15ClINO3/c19-12-8-6-11(7-9-12)17(23)14-5-3-1-2-4-13(14)16-15(10-22)21-24-18(16)20/h1,3,6,8-11H,2,4-5,7H2
InChIKeyCOFJNXFLCSMYQC-UHFFFAOYSA-N
MW455.68 g/mol
LogP4.85
Rot. Bonds4

About 4-[2-(4-chlorocyclohexa-2,4-diene-1-carbonyl)cyclohepta-1,4-dien-1-yl]-5-iodo-1,2-oxazole-3-carbaldehyde

4-[2-(4-chlorocyclohexa-2,4-diene-1-carbonyl)cyclohepta-1,4-dien-1-yl]-5-iodo-1,2-oxazole-3-carbaldehyde (PubChem CID 163492961) has the molecular formula C18H15ClINO3 and a molecular weight of 455.68 g/mol. Its IUPAC name is 4-[2-(4-chlorocyclohexa-2,4-diene-1-carbonyl)cyclohepta-1,4-dien-1-yl]-5-iodo-1,2-oxazole-3-carbaldehyde.

Molecular Properties

Compound Name4-[2-(4-chlorocyclohexa-2,4-diene-1-carbonyl)cyclohepta-1,4-dien-1-yl]-5-iodo-1,2-oxazole-3-carbaldehyde
PubChem CID163492961
Molecular FormulaC18H15ClINO3
Molecular Weight455.68 g/mol
Exact Mass454.98
IUPAC Name4-[2-(4-chlorocyclohexa-2,4-diene-1-carbonyl)cyclohepta-1,4-dien-1-yl]-5-iodo-1,2-oxazole-3-carbaldehyde
SMILESO=Cc1noc(I)c1C1=C(C(=O)C2C=CC(Cl)=CC2)CC=CCC1
InChIInChI=1S/C18H15ClINO3/c19-12-8-6-11(7-9-12)17(23)14-5-3-1-2-4-13(14)16-15(10-22)21-24-18(16)20/h1,3,6,8-11H,2,4-5,7H2
InChIKeyCOFJNXFLCSMYQC-UHFFFAOYSA-N
XLogP4.85
TPSA60.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.68
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-chlorocyclohexa-2,4-diene-1-carbonyl)cyclohepta-1,4-dien-1-yl]-5-iodo-1,2-oxazole-3-carbaldehyde?
The IUPAC name of 4-[2-(4-chlorocyclohexa-2,4-diene-1-carbonyl)cyclohepta-1,4-dien-1-yl]-5-iodo-1,2-oxazole-3-carbaldehyde (CID 163492961) is 4-[2-(4-chlorocyclohexa-2,4-diene-1-carbonyl)cyclohepta-1,4-dien-1-yl]-5-iodo-1,2-oxazole-3-carbaldehyde.
What is the SMILES notation for 4-[2-(4-chlorocyclohexa-2,4-diene-1-carbonyl)cyclohepta-1,4-dien-1-yl]-5-iodo-1,2-oxazole-3-carbaldehyde?
The canonical SMILES for 4-[2-(4-chlorocyclohexa-2,4-diene-1-carbonyl)cyclohepta-1,4-dien-1-yl]-5-iodo-1,2-oxazole-3-carbaldehyde is O=Cc1noc(I)c1C1=C(C(=O)C2C=CC(Cl)=CC2)CC=CCC1.
What is the InChIKey of 4-[2-(4-chlorocyclohexa-2,4-diene-1-carbonyl)cyclohepta-1,4-dien-1-yl]-5-iodo-1,2-oxazole-3-carbaldehyde?
The InChIKey is COFJNXFLCSMYQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClINO3/c19-12-8-6-11(7-9-12)17(23)14-5-3-1-2-4-13(14)16-15(10-22)21-24-18(16)20/h1,3,6,8-11H,2,4-5,7H2.
What are the key properties of 4-[2-(4-chlorocyclohexa-2,4-diene-1-carbonyl)cyclohepta-1,4-dien-1-yl]-5-iodo-1,2-oxazole-3-carbaldehyde?
4-[2-(4-chlorocyclohexa-2,4-diene-1-carbonyl)cyclohepta-1,4-dien-1-yl]-5-iodo-1,2-oxazole-3-carbaldehyde has a molecular weight of 455.68 g/mol, XLogP of 4.85, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-chlorocyclohexa-2,4-diene-1-carbonyl)cyclohepta-1,4-dien-1-yl]-5-iodo-1,2-oxazole-3-carbaldehyde is sourced from PubChem (CID 163492961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).