4-(4-butoxy-3,5-dichlorophenyl)iminocyclohexa-2,5-dien-1-one

C16H15Cl2NO2 — CID 70363743

IUPAC4-(4-butoxy-3,5-dichlorophenyl)iminocyclohexa-2,5-dien-1-one
SMILESCCCCOc1c(Cl)cc(N=C2C=CC(=O)C=C2)cc1Cl
InChIInChI=1S/C16H15Cl2NO2/c1-2-3-8-21-16-14(17)9-12(10-15(16)18)19-11-4-6-13(20)7-5-11/h4-7,9-10H,2-3,8H2,1H3
InChIKeyDEIACNFLMZPIMQ-UHFFFAOYSA-N
MW324.21 g/mol
LogP4.94
Rot. Bonds5

About 4-(4-butoxy-3,5-dichlorophenyl)iminocyclohexa-2,5-dien-1-one

4-(4-butoxy-3,5-dichlorophenyl)iminocyclohexa-2,5-dien-1-one (PubChem CID 70363743) has the molecular formula C16H15Cl2NO2 and a molecular weight of 324.21 g/mol. Its IUPAC name is 4-(4-butoxy-3,5-dichlorophenyl)iminocyclohexa-2,5-dien-1-one.

Molecular Properties

Compound Name4-(4-butoxy-3,5-dichlorophenyl)iminocyclohexa-2,5-dien-1-one
PubChem CID70363743
Molecular FormulaC16H15Cl2NO2
Molecular Weight324.21 g/mol
Exact Mass323.05
IUPAC Name4-(4-butoxy-3,5-dichlorophenyl)iminocyclohexa-2,5-dien-1-one
SMILESCCCCOc1c(Cl)cc(N=C2C=CC(=O)C=C2)cc1Cl
InChIInChI=1S/C16H15Cl2NO2/c1-2-3-8-21-16-14(17)9-12(10-15(16)18)19-11-4-6-13(20)7-5-11/h4-7,9-10H,2-3,8H2,1H3
InChIKeyDEIACNFLMZPIMQ-UHFFFAOYSA-N
XLogP4.94
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.21
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(4-butoxy-3,5-dichlorophenyl)iminocyclohexa-2,5-dien-1-one?
The IUPAC name of 4-(4-butoxy-3,5-dichlorophenyl)iminocyclohexa-2,5-dien-1-one (CID 70363743) is 4-(4-butoxy-3,5-dichlorophenyl)iminocyclohexa-2,5-dien-1-one.
What is the SMILES notation for 4-(4-butoxy-3,5-dichlorophenyl)iminocyclohexa-2,5-dien-1-one?
The canonical SMILES for 4-(4-butoxy-3,5-dichlorophenyl)iminocyclohexa-2,5-dien-1-one is CCCCOc1c(Cl)cc(N=C2C=CC(=O)C=C2)cc1Cl.
What is the InChIKey of 4-(4-butoxy-3,5-dichlorophenyl)iminocyclohexa-2,5-dien-1-one?
The InChIKey is DEIACNFLMZPIMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15Cl2NO2/c1-2-3-8-21-16-14(17)9-12(10-15(16)18)19-11-4-6-13(20)7-5-11/h4-7,9-10H,2-3,8H2,1H3.
What are the key properties of 4-(4-butoxy-3,5-dichlorophenyl)iminocyclohexa-2,5-dien-1-one?
4-(4-butoxy-3,5-dichlorophenyl)iminocyclohexa-2,5-dien-1-one has a molecular weight of 324.21 g/mol, XLogP of 4.94, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-butoxy-3,5-dichlorophenyl)iminocyclohexa-2,5-dien-1-one is sourced from PubChem (CID 70363743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).