bis[5,6-dichloro-1-(cyclohexen-1-yl)-4-methoxycyclohexa-2,4-dien-1-yl]methanone

C27H30Cl4O3 — CID 70590131

IUPACbis[5,6-dichloro-1-(cyclohexen-1-yl)-4-methoxycyclohexa-2,4-dien-1-yl]methanone
SMILESCOC1=C(Cl)C(Cl)C(C(=O)C2(C3=CCCCC3)C=CC(OC)=C(Cl)C2Cl)(C2=CCCCC2)C=C1
InChIInChI=1S/C27H30Cl4O3/c1-33-19-13-15-26(23(30)21(19)28,17-9-5-3-6-10-17)25(32)27(18-11-7-4-8-12-18)16-14-20(34-2)22(29)24(27)31/h9,11,13-16,23-24H,3-8,10,12H2,1-2H3
InChIKeyKEXDHIPTDYPMNL-UHFFFAOYSA-N
MW544.35 g/mol
LogP8.08
Rot. Bonds6

About bis[5,6-dichloro-1-(cyclohexen-1-yl)-4-methoxycyclohexa-2,4-dien-1-yl]methanone

bis[5,6-dichloro-1-(cyclohexen-1-yl)-4-methoxycyclohexa-2,4-dien-1-yl]methanone (PubChem CID 70590131) has the molecular formula C27H30Cl4O3 and a molecular weight of 544.35 g/mol. Its IUPAC name is bis[5,6-dichloro-1-(cyclohexen-1-yl)-4-methoxycyclohexa-2,4-dien-1-yl]methanone.

Molecular Properties

Compound Namebis[5,6-dichloro-1-(cyclohexen-1-yl)-4-methoxycyclohexa-2,4-dien-1-yl]methanone
PubChem CID70590131
Molecular FormulaC27H30Cl4O3
Molecular Weight544.35 g/mol
Exact Mass542.09
IUPAC Namebis[5,6-dichloro-1-(cyclohexen-1-yl)-4-methoxycyclohexa-2,4-dien-1-yl]methanone
SMILESCOC1=C(Cl)C(Cl)C(C(=O)C2(C3=CCCCC3)C=CC(OC)=C(Cl)C2Cl)(C2=CCCCC2)C=C1
InChIInChI=1S/C27H30Cl4O3/c1-33-19-13-15-26(23(30)21(19)28,17-9-5-3-6-10-17)25(32)27(18-11-7-4-8-12-18)16-14-20(34-2)22(29)24(27)31/h9,11,13-16,23-24H,3-8,10,12H2,1-2H3
InChIKeyKEXDHIPTDYPMNL-UHFFFAOYSA-N
XLogP8.08
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.35
LogP ≤ 58.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze bis[5,6-dichloro-1-(cyclohexen-1-yl)-4-methoxycyclohexa-2,4-dien-1-yl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of bis[5,6-dichloro-1-(cyclohexen-1-yl)-4-methoxycyclohexa-2,4-dien-1-yl]methanone?
The IUPAC name of bis[5,6-dichloro-1-(cyclohexen-1-yl)-4-methoxycyclohexa-2,4-dien-1-yl]methanone (CID 70590131) is bis[5,6-dichloro-1-(cyclohexen-1-yl)-4-methoxycyclohexa-2,4-dien-1-yl]methanone.
What is the SMILES notation for bis[5,6-dichloro-1-(cyclohexen-1-yl)-4-methoxycyclohexa-2,4-dien-1-yl]methanone?
The canonical SMILES for bis[5,6-dichloro-1-(cyclohexen-1-yl)-4-methoxycyclohexa-2,4-dien-1-yl]methanone is COC1=C(Cl)C(Cl)C(C(=O)C2(C3=CCCCC3)C=CC(OC)=C(Cl)C2Cl)(C2=CCCCC2)C=C1.
What is the InChIKey of bis[5,6-dichloro-1-(cyclohexen-1-yl)-4-methoxycyclohexa-2,4-dien-1-yl]methanone?
The InChIKey is KEXDHIPTDYPMNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30Cl4O3/c1-33-19-13-15-26(23(30)21(19)28,17-9-5-3-6-10-17)25(32)27(18-11-7-4-8-12-18)16-14-20(34-2)22(29)24(27)31/h9,11,13-16,23-24H,3-8,10,12H2,1-2H3.
What are the key properties of bis[5,6-dichloro-1-(cyclohexen-1-yl)-4-methoxycyclohexa-2,4-dien-1-yl]methanone?
bis[5,6-dichloro-1-(cyclohexen-1-yl)-4-methoxycyclohexa-2,4-dien-1-yl]methanone has a molecular weight of 544.35 g/mol, XLogP of 8.08, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for bis[5,6-dichloro-1-(cyclohexen-1-yl)-4-methoxycyclohexa-2,4-dien-1-yl]methanone is sourced from PubChem (CID 70590131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).