3-[4-[4-(3,3-dichloroprop-2-enoxy)phenoxy]-N-methylanilino]butan-2-one

C20H21Cl2NO3 — CID 139900535

IUPAC3-[4-[4-(3,3-dichloroprop-2-enoxy)phenoxy]-N-methylanilino]butan-2-one
SMILESCC(=O)C(C)N(C)c1ccc(Oc2ccc(OCC=C(Cl)Cl)cc2)cc1
InChIInChI=1S/C20H21Cl2NO3/c1-14(15(2)24)23(3)16-4-6-18(7-5-16)26-19-10-8-17(9-11-19)25-13-12-20(21)22/h4-12,14H,13H2,1-3H3
InChIKeyMVXXJFLIJWQKFD-UHFFFAOYSA-N
MW394.30 g/mol
LogP5.59
Rot. Bonds8

About 3-[4-[4-(3,3-dichloroprop-2-enoxy)phenoxy]-N-methylanilino]butan-2-one

3-[4-[4-(3,3-dichloroprop-2-enoxy)phenoxy]-N-methylanilino]butan-2-one (PubChem CID 139900535) has the molecular formula C20H21Cl2NO3 and a molecular weight of 394.30 g/mol. Its IUPAC name is 3-[4-[4-(3,3-dichloroprop-2-enoxy)phenoxy]-N-methylanilino]butan-2-one.

Molecular Properties

Compound Name3-[4-[4-(3,3-dichloroprop-2-enoxy)phenoxy]-N-methylanilino]butan-2-one
PubChem CID139900535
Molecular FormulaC20H21Cl2NO3
Molecular Weight394.30 g/mol
Exact Mass393.09
IUPAC Name3-[4-[4-(3,3-dichloroprop-2-enoxy)phenoxy]-N-methylanilino]butan-2-one
SMILESCC(=O)C(C)N(C)c1ccc(Oc2ccc(OCC=C(Cl)Cl)cc2)cc1
InChIInChI=1S/C20H21Cl2NO3/c1-14(15(2)24)23(3)16-4-6-18(7-5-16)26-19-10-8-17(9-11-19)25-13-12-20(21)22/h4-12,14H,13H2,1-3H3
InChIKeyMVXXJFLIJWQKFD-UHFFFAOYSA-N
XLogP5.59
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.30
LogP ≤ 55.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[4-[[4-(3,3-dichloroprop-2-enoxy)phenyl]methyl]phenoxy]butan-2-one
CID 139900422
2-[4-[4-(3,3-dichloroprop-2-enoxy)phenoxy]phenoxy]-1-(4-methylphenyl)ethanone
CID 139900510
N-butan-2-yloxy-1-[4-[4-(3,3-dichloroprop-2-enoxy)phenoxy]phenoxy]propan-2-imine
CID 139900522
2-[4-[4-(3,3-dichloroprop-2-enoxy)phenoxy]phenoxy]-1-phenylethanone
CID 139900449
2-[4-[4-(3,3-dichloroprop-2-enoxy)phenoxy]phenoxy]-N-[(2-methylpropan-2-yl)oxy]propan-1-imine
CID 139900552
1-[4-[4-(3,3-dichloroprop-2-enoxy)phenoxy]phenoxy]-N-(2,2-dimethylpropoxy)propan-2-imine
CID 139900542
4-(3,3-dichloroprop-2-enoxy)-N-[4-(2-methoxyimino-3,3-dimethylbutoxy)phenyl]-N-methylaniline
CID 139900568
methyl 5-[4-[4-(3,3-dichloroprop-2-enoxy)phenoxy]phenoxy]-1,3-dimethylpyrazole-4-carboxylate
CID 91009538
[4-(3,3-dichloroprop-2-enoxy)phenyl] benzoate
CID 18504661
1-[5-[4-[4-(3,3-dichloroprop-2-enoxy)phenoxy]phenoxy]-1,3-dimethylpyrazol-4-yl]-N-propan-2-yloxymethanimine
CID 91278900
4-[4-[4-(3,3-dichloroprop-2-enoxy)phenoxy]phenyl]-N-[(2-methylpropan-2-yl)oxy]butan-2-imine
CID 139900475
4-[4-(3,3-dichloroprop-2-enoxy)phenoxy]-N-[2-[(2-methylpropan-2-yl)oxyimino]ethyl]aniline
CID 139900506

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-(3,3-dichloroprop-2-enoxy)phenoxy]-N-methylanilino]butan-2-one?
The IUPAC name of 3-[4-[4-(3,3-dichloroprop-2-enoxy)phenoxy]-N-methylanilino]butan-2-one (CID 139900535) is 3-[4-[4-(3,3-dichloroprop-2-enoxy)phenoxy]-N-methylanilino]butan-2-one.
What is the SMILES notation for 3-[4-[4-(3,3-dichloroprop-2-enoxy)phenoxy]-N-methylanilino]butan-2-one?
The canonical SMILES for 3-[4-[4-(3,3-dichloroprop-2-enoxy)phenoxy]-N-methylanilino]butan-2-one is CC(=O)C(C)N(C)c1ccc(Oc2ccc(OCC=C(Cl)Cl)cc2)cc1.
What is the InChIKey of 3-[4-[4-(3,3-dichloroprop-2-enoxy)phenoxy]-N-methylanilino]butan-2-one?
The InChIKey is MVXXJFLIJWQKFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21Cl2NO3/c1-14(15(2)24)23(3)16-4-6-18(7-5-16)26-19-10-8-17(9-11-19)25-13-12-20(21)22/h4-12,14H,13H2,1-3H3.
What are the key properties of 3-[4-[4-(3,3-dichloroprop-2-enoxy)phenoxy]-N-methylanilino]butan-2-one?
3-[4-[4-(3,3-dichloroprop-2-enoxy)phenoxy]-N-methylanilino]butan-2-one has a molecular weight of 394.30 g/mol, XLogP of 5.59, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-(3,3-dichloroprop-2-enoxy)phenoxy]-N-methylanilino]butan-2-one is sourced from PubChem (CID 139900535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).