2,2-dichloro-3-(2,5-dimethoxyphenyl)-3-phenylcyclobutan-1-one;1-(2,5-dimethoxyphenyl)ethanone;1,4-dimethoxy-2-(1-phenylethenyl)benzene;3-(2,5-dimethoxyphenyl)-3-phenylcyclobutan-1-one;2-(1-phenylcyclobutyl)benzene-1,4-diol

C78H78Cl2O13 — CID 158419505

IUPAC2,2-dichloro-3-(2,5-dimethoxyphenyl)-3-phenylcyclobutan-1-one;1-(2,5-dimethoxyphenyl)ethanone;1,4-dimethoxy-2-(1-phenylethenyl)benzene;3-(2,5-dimethoxyphenyl)-3-phenylcyclobutan-1-one;2-(1-phenylcyclobutyl)benzene-1,4-diol
SMILESC=C(c1ccccc1)c1cc(OC)ccc1OC.COc1ccc(OC)c(C(C)=O)c1.COc1ccc(OC)c(C2(c3ccccc3)CC(=O)C2(Cl)Cl)c1.COc1ccc(OC)c(C2(c3ccccc3)CC(=O)C2)c1.Oc1ccc(O)c(C2(c3ccccc3)CCC2)c1
InChIInChI=1S/C18H16Cl2O3.C18H18O3.2C16H16O2.C10H12O3/c1-22-13-8-9-15(23-2)14(10-13)17(11-16(21)18(17,19)20)12-6-4-3-5-7-12;1-20-15-8-9-17(21-2)16(10-15)18(11-14(19)12-18)13-6-4-3-5-7-13;17-13-7-8-15(18)14(11-13)16(9-4-10-16)12-5-2-1-3-6-12;1-12(13-7-5-4-6-8-13)15-11-14(17-2)9-10-16(15)18-3;1-7(11)9-6-8(12-2)4-5-10(9)13-3/h3-10H,11H2,1-2H3;3-10H,11-12H2,1-2H3;1-3,5-8,11,17-18H,4,9-10H2;4-11H,1H2,2-3H3;4-6H,1-3H3
InChIKeyHAHYALZVBMMCDO-UHFFFAOYSA-N
MW1294.37 g/mol
LogP16.73
Rot. Bonds17

About 2,2-dichloro-3-(2,5-dimethoxyphenyl)-3-phenylcyclobutan-1-one;1-(2,5-dimethoxyphenyl)ethanone;1,4-dimethoxy-2-(1-phenylethenyl)benzene;3-(2,5-dimethoxyphenyl)-3-phenylcyclobutan-1-one;2-(1-phenylcyclobutyl)benzene-1,4-diol

2,2-dichloro-3-(2,5-dimethoxyphenyl)-3-phenylcyclobutan-1-one;1-(2,5-dimethoxyphenyl)ethanone;1,4-dimethoxy-2-(1-phenylethenyl)benzene;3-(2,5-dimethoxyphenyl)-3-phenylcyclobutan-1-one;2-(1-phenylcyclobutyl)benzene-1,4-diol (PubChem CID 158419505) has the molecular formula C78H78Cl2O13 and a molecular weight of 1294.37 g/mol. Its IUPAC name is 2,2-dichloro-3-(2,5-dimethoxyphenyl)-3-phenylcyclobutan-1-one;1-(2,5-dimethoxyphenyl)ethanone;1,4-dimethoxy-2-(1-phenylethenyl)benzene;3-(2,5-dimethoxyphenyl)-3-phenylcyclobutan-1-one;2-(1-phenylcyclobutyl)benzene-1,4-diol.

Molecular Properties

Compound Name2,2-dichloro-3-(2,5-dimethoxyphenyl)-3-phenylcyclobutan-1-one;1-(2,5-dimethoxyphenyl)ethanone;1,4-dimethoxy-2-(1-phenylethenyl)benzene;3-(2,5-dimethoxyphenyl)-3-phenylcyclobutan-1-one;2-(1-phenylcyclobutyl)benzene-1,4-diol
PubChem CID158419505
Molecular FormulaC78H78Cl2O13
Molecular Weight1294.37 g/mol
Exact Mass1292.48
IUPAC Name2,2-dichloro-3-(2,5-dimethoxyphenyl)-3-phenylcyclobutan-1-one;1-(2,5-dimethoxyphenyl)ethanone;1,4-dimethoxy-2-(1-phenylethenyl)benzene;3-(2,5-dimethoxyphenyl)-3-phenylcyclobutan-1-one;2-(1-phenylcyclobutyl)benzene-1,4-diol
SMILESC=C(c1ccccc1)c1cc(OC)ccc1OC.COc1ccc(OC)c(C(C)=O)c1.COc1ccc(OC)c(C2(c3ccccc3)CC(=O)C2(Cl)Cl)c1.COc1ccc(OC)c(C2(c3ccccc3)CC(=O)C2)c1.Oc1ccc(O)c(C2(c3ccccc3)CCC2)c1
InChIInChI=1S/C18H16Cl2O3.C18H18O3.2C16H16O2.C10H12O3/c1-22-13-8-9-15(23-2)14(10-13)17(11-16(21)18(17,19)20)12-6-4-3-5-7-12;1-20-15-8-9-17(21-2)16(10-15)18(11-14(19)12-18)13-6-4-3-5-7-13;17-13-7-8-15(18)14(11-13)16(9-4-10-16)12-5-2-1-3-6-12;1-12(13-7-5-4-6-8-13)15-11-14(17-2)9-10-16(15)18-3;1-7(11)9-6-8(12-2)4-5-10(9)13-3/h3-10H,11H2,1-2H3;3-10H,11-12H2,1-2H3;1-3,5-8,11,17-18H,4,9-10H2;4-11H,1H2,2-3H3;4-6H,1-3H3
InChIKeyHAHYALZVBMMCDO-UHFFFAOYSA-N
XLogP16.73
TPSA165.51 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds17
Heavy Atoms93
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001294.37
LogP ≤ 516.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 2,2-dichloro-3-(2,5-dimethoxyphenyl)-3-phenylcyclobutan-1-one;1-(2,5-dimethoxyphenyl)ethanone;1,4-dimethoxy-2-(1-phenylethenyl)benzene;3-(2,5-dimethoxyphenyl)-3-phenylcyclobutan-1-one;2-(1-phenylcyclobutyl)benzene-1,4-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,2-dichloro-3-(2,5-dimethoxyphenyl)-3-phenylcyclobutan-1-one;1-(2,5-dimethoxyphenyl)ethanone;1,4-dimethoxy-2-(1-phenylethenyl)benzene;3-(2,5-dimethoxyphenyl)-3-phenylcyclobutan-1-one;2-(1-phenylcyclobutyl)benzene-1,4-diol?
The IUPAC name of 2,2-dichloro-3-(2,5-dimethoxyphenyl)-3-phenylcyclobutan-1-one;1-(2,5-dimethoxyphenyl)ethanone;1,4-dimethoxy-2-(1-phenylethenyl)benzene;3-(2,5-dimethoxyphenyl)-3-phenylcyclobutan-1-one;2-(1-phenylcyclobutyl)benzene-1,4-diol (CID 158419505) is 2,2-dichloro-3-(2,5-dimethoxyphenyl)-3-phenylcyclobutan-1-one;1-(2,5-dimethoxyphenyl)ethanone;1,4-dimethoxy-2-(1-phenylethenyl)benzene;3-(2,5-dimethoxyphenyl)-3-phenylcyclobutan-1-one;2-(1-phenylcyclobutyl)benzene-1,4-diol.
What is the SMILES notation for 2,2-dichloro-3-(2,5-dimethoxyphenyl)-3-phenylcyclobutan-1-one;1-(2,5-dimethoxyphenyl)ethanone;1,4-dimethoxy-2-(1-phenylethenyl)benzene;3-(2,5-dimethoxyphenyl)-3-phenylcyclobutan-1-one;2-(1-phenylcyclobutyl)benzene-1,4-diol?
The canonical SMILES for 2,2-dichloro-3-(2,5-dimethoxyphenyl)-3-phenylcyclobutan-1-one;1-(2,5-dimethoxyphenyl)ethanone;1,4-dimethoxy-2-(1-phenylethenyl)benzene;3-(2,5-dimethoxyphenyl)-3-phenylcyclobutan-1-one;2-(1-phenylcyclobutyl)benzene-1,4-diol is C=C(c1ccccc1)c1cc(OC)ccc1OC.COc1ccc(OC)c(C(C)=O)c1.COc1ccc(OC)c(C2(c3ccccc3)CC(=O)C2(Cl)Cl)c1.COc1ccc(OC)c(C2(c3ccccc3)CC(=O)C2)c1.Oc1ccc(O)c(C2(c3ccccc3)CCC2)c1.
What is the InChIKey of 2,2-dichloro-3-(2,5-dimethoxyphenyl)-3-phenylcyclobutan-1-one;1-(2,5-dimethoxyphenyl)ethanone;1,4-dimethoxy-2-(1-phenylethenyl)benzene;3-(2,5-dimethoxyphenyl)-3-phenylcyclobutan-1-one;2-(1-phenylcyclobutyl)benzene-1,4-diol?
The InChIKey is HAHYALZVBMMCDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16Cl2O3.C18H18O3.2C16H16O2.C10H12O3/c1-22-13-8-9-15(23-2)14(10-13)17(11-16(21)18(17,19)20)12-6-4-3-5-7-12;1-20-15-8-9-17(21-2)16(10-15)18(11-14(19)12-18)13-6-4-3-5-7-13;17-13-7-8-15(18)14(11-13)16(9-4-10-16)12-5-2-1-3-6-12;1-12(13-7-5-4-6-8-13)15-11-14(17-2)9-10-16(15)18-3;1-7(11)9-6-8(12-2)4-5-10(9)13-3/h3-10H,11H2,1-2H3;3-10H,11-12H2,1-2H3;1-3,5-8,11,17-18H,4,9-10H2;4-11H,1H2,2-3H3;4-6H,1-3H3.
What are the key properties of 2,2-dichloro-3-(2,5-dimethoxyphenyl)-3-phenylcyclobutan-1-one;1-(2,5-dimethoxyphenyl)ethanone;1,4-dimethoxy-2-(1-phenylethenyl)benzene;3-(2,5-dimethoxyphenyl)-3-phenylcyclobutan-1-one;2-(1-phenylcyclobutyl)benzene-1,4-diol?
2,2-dichloro-3-(2,5-dimethoxyphenyl)-3-phenylcyclobutan-1-one;1-(2,5-dimethoxyphenyl)ethanone;1,4-dimethoxy-2-(1-phenylethenyl)benzene;3-(2,5-dimethoxyphenyl)-3-phenylcyclobutan-1-one;2-(1-phenylcyclobutyl)benzene-1,4-diol has a molecular weight of 1294.37 g/mol, XLogP of 16.73, 17 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dichloro-3-(2,5-dimethoxyphenyl)-3-phenylcyclobutan-1-one;1-(2,5-dimethoxyphenyl)ethanone;1,4-dimethoxy-2-(1-phenylethenyl)benzene;3-(2,5-dimethoxyphenyl)-3-phenylcyclobutan-1-one;2-(1-phenylcyclobutyl)benzene-1,4-diol is sourced from PubChem (CID 158419505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).