[3-(2-phenylethenyl)phenyl]methyl 3-(1,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate

C23H22Cl2O2 — CID 173438641

IUPAC[3-(2-phenylethenyl)phenyl]methyl 3-(1,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate
SMILESCC1(C)C(C(=O)OCc2cccc(C=Cc3ccccc3)c2)C1C(Cl)=CCl
InChIInChI=1S/C23H22Cl2O2/c1-23(2)20(19(25)14-24)21(23)22(26)27-15-18-10-6-9-17(13-18)12-11-16-7-4-3-5-8-16/h3-14,20-21H,15H2,1-2H3
InChIKeyUQFJSDALPVBYHU-UHFFFAOYSA-N
MW401.33 g/mol
LogP6.49
Rot. Bonds6

About [3-(2-phenylethenyl)phenyl]methyl 3-(1,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate

[3-(2-phenylethenyl)phenyl]methyl 3-(1,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate (PubChem CID 173438641) has the molecular formula C23H22Cl2O2 and a molecular weight of 401.33 g/mol. Its IUPAC name is [3-(2-phenylethenyl)phenyl]methyl 3-(1,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate.

Molecular Properties

Compound Name[3-(2-phenylethenyl)phenyl]methyl 3-(1,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate
PubChem CID173438641
Molecular FormulaC23H22Cl2O2
Molecular Weight401.33 g/mol
Exact Mass400.10
IUPAC Name[3-(2-phenylethenyl)phenyl]methyl 3-(1,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate
SMILESCC1(C)C(C(=O)OCc2cccc(C=Cc3ccccc3)c2)C1C(Cl)=CCl
InChIInChI=1S/C23H22Cl2O2/c1-23(2)20(19(25)14-24)21(23)22(26)27-15-18-10-6-9-17(13-18)12-11-16-7-4-3-5-8-16/h3-14,20-21H,15H2,1-2H3
InChIKeyUQFJSDALPVBYHU-UHFFFAOYSA-N
XLogP6.49
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.33
LogP ≤ 56.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3-benzylphenyl)methyl 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 12944761
(3-phenoxyphenyl)methyl 3-(1-cyano-2-phenylethenyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 54012056
trans-benzyl (1S,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate
CID 139984141
cis-benzyl (1R,3R)-3-ethenyl-2,2-dimethylcyclopropane-1-carboxylate
CID 78324671
trans-(3-phenylphenyl)methyl (1R,3R)-3-(2,3-dichloro-3,3-difluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 88777574
2-[3-[[3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropanecarbonyl]oxymethyl]phenoxy]acetic acid
CID 139896329
trans-(3-phenylphenyl)methyl (1S,3S)-2,2-dimethyl-3-(2,3,3,3-tetrafluoroprop-1-enyl)cyclopropane-1-carboxylate
CID 70584004
(3-phenoxyphenyl)methyl 3-(2,2-dichloroethenyl)-2-ethyl-2-methylcyclopropane-1-carboxylate
CID 42640558
3-[(1S,3R)-2,2-dimethyl-3-[(3-phenoxyphenyl)methoxycarbonyl]cyclopropyl]prop-2-enoic acid
CID 54325367
trans-(3-phenylphenyl)methyl (1R,3R)-3-[(E)-2,4-dichloro-3,3,4,4-tetrafluorobut-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate
CID 88776843
3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carbonyl chloride;(3-phenoxyphenyl)methanol;(3-phenoxyphenyl)methyl 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 157120524
trans-[3-(3-fluorophenyl)phenyl]methyl (1S,3S)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 88757633

Frequently Asked Questions

What is the IUPAC name of [3-(2-phenylethenyl)phenyl]methyl 3-(1,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate?
The IUPAC name of [3-(2-phenylethenyl)phenyl]methyl 3-(1,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate (CID 173438641) is [3-(2-phenylethenyl)phenyl]methyl 3-(1,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate.
What is the SMILES notation for [3-(2-phenylethenyl)phenyl]methyl 3-(1,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate?
The canonical SMILES for [3-(2-phenylethenyl)phenyl]methyl 3-(1,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate is CC1(C)C(C(=O)OCc2cccc(C=Cc3ccccc3)c2)C1C(Cl)=CCl.
What is the InChIKey of [3-(2-phenylethenyl)phenyl]methyl 3-(1,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate?
The InChIKey is UQFJSDALPVBYHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22Cl2O2/c1-23(2)20(19(25)14-24)21(23)22(26)27-15-18-10-6-9-17(13-18)12-11-16-7-4-3-5-8-16/h3-14,20-21H,15H2,1-2H3.
What are the key properties of [3-(2-phenylethenyl)phenyl]methyl 3-(1,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate?
[3-(2-phenylethenyl)phenyl]methyl 3-(1,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate has a molecular weight of 401.33 g/mol, XLogP of 6.49, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-phenylethenyl)phenyl]methyl 3-(1,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate is sourced from PubChem (CID 173438641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).