(3,4-dichloro-4-ethoxycyclohexa-1,5-dien-1-yl)-phenylmethanone

C15H14Cl2O2 — CID 170986593

IUPAC(3,4-dichloro-4-ethoxycyclohexa-1,5-dien-1-yl)-phenylmethanone
SMILESCCOC1(Cl)C=CC(C(=O)c2ccccc2)=CC1Cl
InChIInChI=1S/C15H14Cl2O2/c1-2-19-15(17)9-8-12(10-13(15)16)14(18)11-6-4-3-5-7-11/h3-10,13H,2H2,1H3
InChIKeyCGDTZKIMXZVXDL-UHFFFAOYSA-N
MW297.18 g/mol
LogP3.94
Rot. Bonds4

About (3,4-dichloro-4-ethoxycyclohexa-1,5-dien-1-yl)-phenylmethanone

(3,4-dichloro-4-ethoxycyclohexa-1,5-dien-1-yl)-phenylmethanone (PubChem CID 170986593) has the molecular formula C15H14Cl2O2 and a molecular weight of 297.18 g/mol. Its IUPAC name is (3,4-dichloro-4-ethoxycyclohexa-1,5-dien-1-yl)-phenylmethanone.

Molecular Properties

Compound Name(3,4-dichloro-4-ethoxycyclohexa-1,5-dien-1-yl)-phenylmethanone
PubChem CID170986593
Molecular FormulaC15H14Cl2O2
Molecular Weight297.18 g/mol
Exact Mass296.04
IUPAC Name(3,4-dichloro-4-ethoxycyclohexa-1,5-dien-1-yl)-phenylmethanone
SMILESCCOC1(Cl)C=CC(C(=O)c2ccccc2)=CC1Cl
InChIInChI=1S/C15H14Cl2O2/c1-2-19-15(17)9-8-12(10-13(15)16)14(18)11-6-4-3-5-7-11/h3-10,13H,2H2,1H3
InChIKeyCGDTZKIMXZVXDL-UHFFFAOYSA-N
XLogP3.94
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.18
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3-chloro-4-fluoro-4-methylsulfonylcyclohexa-1,5-dien-1-yl)-phenylmethanone
CID 174392907
(6-methyl-7-thiabicyclo[4.1.0]hepta-2,4-dien-3-yl)-phenylmethanone
CID 175540001
(4,4-dichloro-3,3-dimethylcyclohexa-1,5-dien-1-yl)-phenylmethanone
CID 174479044
[4-(1-bromopropyl)-4-chlorocyclohexa-1,5-dien-1-yl]-phenylmethanone
CID 174368907
(1,6-dichlorocyclohexa-2,4-dien-1-yl)-phenylmethanone
CID 174997196
(4-chloro-4-fluorocyclohexa-1,5-dien-1-yl)-phenylmethanone
CID 70090183
(4-benzyl-4-chlorocyclohexa-1,5-dien-1-yl)-phenylmethanone
CID 67224165
diphenylmethanone;propanal
CID 159329764
4-benzoylcyclohexa-2,4-diene-1,1-dicarbonyl chloride
CID 88606159
bis(carbonochloridic acid);(4,4-dihydroxycyclohexa-1,5-dien-1-yl)-phenylmethanone
CID 160659155
3-bicyclo[4.1.0]hepta-2,4-dienyl(phenyl)methanone
CID 143087157
butanoic acid;(4,4-diaminocyclohexa-1,5-dien-1-yl)-phenylmethanone
CID 70545585

Frequently Asked Questions

What is the IUPAC name of (3,4-dichloro-4-ethoxycyclohexa-1,5-dien-1-yl)-phenylmethanone?
The IUPAC name of (3,4-dichloro-4-ethoxycyclohexa-1,5-dien-1-yl)-phenylmethanone (CID 170986593) is (3,4-dichloro-4-ethoxycyclohexa-1,5-dien-1-yl)-phenylmethanone.
What is the SMILES notation for (3,4-dichloro-4-ethoxycyclohexa-1,5-dien-1-yl)-phenylmethanone?
The canonical SMILES for (3,4-dichloro-4-ethoxycyclohexa-1,5-dien-1-yl)-phenylmethanone is CCOC1(Cl)C=CC(C(=O)c2ccccc2)=CC1Cl.
What is the InChIKey of (3,4-dichloro-4-ethoxycyclohexa-1,5-dien-1-yl)-phenylmethanone?
The InChIKey is CGDTZKIMXZVXDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14Cl2O2/c1-2-19-15(17)9-8-12(10-13(15)16)14(18)11-6-4-3-5-7-11/h3-10,13H,2H2,1H3.
What are the key properties of (3,4-dichloro-4-ethoxycyclohexa-1,5-dien-1-yl)-phenylmethanone?
(3,4-dichloro-4-ethoxycyclohexa-1,5-dien-1-yl)-phenylmethanone has a molecular weight of 297.18 g/mol, XLogP of 3.94, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dichloro-4-ethoxycyclohexa-1,5-dien-1-yl)-phenylmethanone is sourced from PubChem (CID 170986593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).