1-[1,1,1,3,3,3-hexachloro-2-(4-prop-2-enoxyphenyl)propan-2-yl]-4-prop-2-enoxybenzene

C21H18Cl6O2 — CID 139776555

IUPAC1-[1,1,1,3,3,3-hexachloro-2-(4-prop-2-enoxyphenyl)propan-2-yl]-4-prop-2-enoxybenzene
SMILESC=CCOc1ccc(C(c2ccc(OCC=C)cc2)(C(Cl)(Cl)Cl)C(Cl)(Cl)Cl)cc1
InChIInChI=1S/C21H18Cl6O2/c1-3-13-28-17-9-5-15(6-10-17)19(20(22,23)24,21(25,26)27)16-7-11-18(12-8-16)29-14-4-2/h3-12H,1-2,13-14H2
InChIKeyFLWLDKCQXIAYPH-UHFFFAOYSA-N
MW515.09 g/mol
LogP7.84
Rot. Bonds8

About 1-[1,1,1,3,3,3-hexachloro-2-(4-prop-2-enoxyphenyl)propan-2-yl]-4-prop-2-enoxybenzene

1-[1,1,1,3,3,3-hexachloro-2-(4-prop-2-enoxyphenyl)propan-2-yl]-4-prop-2-enoxybenzene (PubChem CID 139776555) has the molecular formula C21H18Cl6O2 and a molecular weight of 515.09 g/mol. Its IUPAC name is 1-[1,1,1,3,3,3-hexachloro-2-(4-prop-2-enoxyphenyl)propan-2-yl]-4-prop-2-enoxybenzene.

Molecular Properties

Compound Name1-[1,1,1,3,3,3-hexachloro-2-(4-prop-2-enoxyphenyl)propan-2-yl]-4-prop-2-enoxybenzene
PubChem CID139776555
Molecular FormulaC21H18Cl6O2
Molecular Weight515.09 g/mol
Exact Mass511.94
IUPAC Name1-[1,1,1,3,3,3-hexachloro-2-(4-prop-2-enoxyphenyl)propan-2-yl]-4-prop-2-enoxybenzene
SMILESC=CCOc1ccc(C(c2ccc(OCC=C)cc2)(C(Cl)(Cl)Cl)C(Cl)(Cl)Cl)cc1
InChIInChI=1S/C21H18Cl6O2/c1-3-13-28-17-9-5-15(6-10-17)19(20(22,23)24,21(25,26)27)16-7-11-18(12-8-16)29-14-4-2/h3-12H,1-2,13-14H2
InChIKeyFLWLDKCQXIAYPH-UHFFFAOYSA-N
XLogP7.84
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.09
LogP ≤ 57.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(4-prop-2-enoxyphenyl)methanetriol
CID 57095979
1-(bromomethoxy)-4-prop-2-enoxybenzene
CID 23452925
1,4-bis[2-(4-prop-2-enoxyphenyl)ethenyl]benzene
CID 89211050
1-prop-2-enoxy-4-[(4-prop-2-enoxyphenyl)disulfanyl]benzene
CID 22556356
2-(4-prop-2-enoxyphenyl)acetyl chloride
CID 22625448
CID 174846151
CID 174846151
4-(4-prop-2-enoxyphenyl)phenol
CID 14817245
1-bromo-4-(4-prop-2-enoxyphenyl)benzene
CID 71426317
benzene;4-prop-2-enoxybenzoic acid
CID 174857047
1-[phenyl-(4-prop-2-enoxyphenoxy)phosphoryl]oxy-4-prop-2-enoxybenzene
CID 141391310
(4-prop-2-enoxyphenyl)hydrazine
CID 14980521
1-prop-2-enoxy-4-[4-(4-prop-2-enylphenyl)phenyl]benzene
CID 67815398

Frequently Asked Questions

What is the IUPAC name of 1-[1,1,1,3,3,3-hexachloro-2-(4-prop-2-enoxyphenyl)propan-2-yl]-4-prop-2-enoxybenzene?
The IUPAC name of 1-[1,1,1,3,3,3-hexachloro-2-(4-prop-2-enoxyphenyl)propan-2-yl]-4-prop-2-enoxybenzene (CID 139776555) is 1-[1,1,1,3,3,3-hexachloro-2-(4-prop-2-enoxyphenyl)propan-2-yl]-4-prop-2-enoxybenzene.
What is the SMILES notation for 1-[1,1,1,3,3,3-hexachloro-2-(4-prop-2-enoxyphenyl)propan-2-yl]-4-prop-2-enoxybenzene?
The canonical SMILES for 1-[1,1,1,3,3,3-hexachloro-2-(4-prop-2-enoxyphenyl)propan-2-yl]-4-prop-2-enoxybenzene is C=CCOc1ccc(C(c2ccc(OCC=C)cc2)(C(Cl)(Cl)Cl)C(Cl)(Cl)Cl)cc1.
What is the InChIKey of 1-[1,1,1,3,3,3-hexachloro-2-(4-prop-2-enoxyphenyl)propan-2-yl]-4-prop-2-enoxybenzene?
The InChIKey is FLWLDKCQXIAYPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18Cl6O2/c1-3-13-28-17-9-5-15(6-10-17)19(20(22,23)24,21(25,26)27)16-7-11-18(12-8-16)29-14-4-2/h3-12H,1-2,13-14H2.
What are the key properties of 1-[1,1,1,3,3,3-hexachloro-2-(4-prop-2-enoxyphenyl)propan-2-yl]-4-prop-2-enoxybenzene?
1-[1,1,1,3,3,3-hexachloro-2-(4-prop-2-enoxyphenyl)propan-2-yl]-4-prop-2-enoxybenzene has a molecular weight of 515.09 g/mol, XLogP of 7.84, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1,1,1,3,3,3-hexachloro-2-(4-prop-2-enoxyphenyl)propan-2-yl]-4-prop-2-enoxybenzene is sourced from PubChem (CID 139776555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).