2-[4-[4-(3,3-dichloroprop-2-enoxy)phenoxy]phenoxy]-1-phenylethanone

C23H18Cl2O4 — CID 139900449

IUPAC2-[4-[4-(3,3-dichloroprop-2-enoxy)phenoxy]phenoxy]-1-phenylethanone
SMILESO=C(COc1ccc(Oc2ccc(OCC=C(Cl)Cl)cc2)cc1)c1ccccc1
InChIInChI=1S/C23H18Cl2O4/c24-23(25)14-15-27-18-6-10-20(11-7-18)29-21-12-8-19(9-13-21)28-16-22(26)17-4-2-1-3-5-17/h1-14H,15-16H2
InChIKeyVGKJZGNMKDPEDV-UHFFFAOYSA-N
MW429.30 g/mol
LogP6.44
Rot. Bonds9

About 2-[4-[4-(3,3-dichloroprop-2-enoxy)phenoxy]phenoxy]-1-phenylethanone

2-[4-[4-(3,3-dichloroprop-2-enoxy)phenoxy]phenoxy]-1-phenylethanone (PubChem CID 139900449) has the molecular formula C23H18Cl2O4 and a molecular weight of 429.30 g/mol. Its IUPAC name is 2-[4-[4-(3,3-dichloroprop-2-enoxy)phenoxy]phenoxy]-1-phenylethanone.

Molecular Properties

Compound Name2-[4-[4-(3,3-dichloroprop-2-enoxy)phenoxy]phenoxy]-1-phenylethanone
PubChem CID139900449
Molecular FormulaC23H18Cl2O4
Molecular Weight429.30 g/mol
Exact Mass428.06
IUPAC Name2-[4-[4-(3,3-dichloroprop-2-enoxy)phenoxy]phenoxy]-1-phenylethanone
SMILESO=C(COc1ccc(Oc2ccc(OCC=C(Cl)Cl)cc2)cc1)c1ccccc1
InChIInChI=1S/C23H18Cl2O4/c24-23(25)14-15-27-18-6-10-20(11-7-18)29-21-12-8-19(9-13-21)28-16-22(26)17-4-2-1-3-5-17/h1-14H,15-16H2
InChIKeyVGKJZGNMKDPEDV-UHFFFAOYSA-N
XLogP6.44
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.30
LogP ≤ 56.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-[4-(3,3-dichloroprop-2-enoxy)phenoxy]phenoxy]-1-(4-methylphenyl)ethanone
CID 139900510
2-(4-phenacyloxyphenoxy)-1-phenylethanone
CID 962120
[4-(3,3-dichloroprop-2-enoxy)phenyl] benzoate
CID 18504661
phenol;2-phenoxy-1-phenylethanone
CID 161484281
CID 123801738
CID 123801738
1-phenyl-2-[4-(trifluoromethyl)phenoxy]ethanone
CID 60624077
1-(4-phenacyloxyphenyl)-3-phenylurea
CID 172640057
3-[4-[4-(3,3-dichloroprop-2-enoxy)phenoxy]-N-methylanilino]butan-2-one
CID 139900535
1-[4-[4-(3,3-dichloroprop-2-enoxy)phenoxy]phenoxy]-N-(2,2-dimethylpropoxy)propan-2-imine
CID 139900542
2-(4-chloro-3-methylphenoxy)-1-phenylethanone
CID 54035942
(2S)-2-methoxy-3-[4-[2-(4-phenoxyphenoxy)acetyl]phenyl]propanoic acid
CID 58822877
N-butan-2-yloxy-1-[4-[4-(3,3-dichloroprop-2-enoxy)phenoxy]phenoxy]propan-2-imine
CID 139900522

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(3,3-dichloroprop-2-enoxy)phenoxy]phenoxy]-1-phenylethanone?
The IUPAC name of 2-[4-[4-(3,3-dichloroprop-2-enoxy)phenoxy]phenoxy]-1-phenylethanone (CID 139900449) is 2-[4-[4-(3,3-dichloroprop-2-enoxy)phenoxy]phenoxy]-1-phenylethanone.
What is the SMILES notation for 2-[4-[4-(3,3-dichloroprop-2-enoxy)phenoxy]phenoxy]-1-phenylethanone?
The canonical SMILES for 2-[4-[4-(3,3-dichloroprop-2-enoxy)phenoxy]phenoxy]-1-phenylethanone is O=C(COc1ccc(Oc2ccc(OCC=C(Cl)Cl)cc2)cc1)c1ccccc1.
What is the InChIKey of 2-[4-[4-(3,3-dichloroprop-2-enoxy)phenoxy]phenoxy]-1-phenylethanone?
The InChIKey is VGKJZGNMKDPEDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18Cl2O4/c24-23(25)14-15-27-18-6-10-20(11-7-18)29-21-12-8-19(9-13-21)28-16-22(26)17-4-2-1-3-5-17/h1-14H,15-16H2.
What are the key properties of 2-[4-[4-(3,3-dichloroprop-2-enoxy)phenoxy]phenoxy]-1-phenylethanone?
2-[4-[4-(3,3-dichloroprop-2-enoxy)phenoxy]phenoxy]-1-phenylethanone has a molecular weight of 429.30 g/mol, XLogP of 6.44, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(3,3-dichloroprop-2-enoxy)phenoxy]phenoxy]-1-phenylethanone is sourced from PubChem (CID 139900449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).