1-(3,3-dichloroprop-2-enoxy)-5-[4-[4-(trifluoromethoxy)phenoxy]butoxy]naphthalene

C24H21Cl2F3O4 — CID 139750782

IUPAC1-(3,3-dichloroprop-2-enoxy)-5-[4-[4-(trifluoromethoxy)phenoxy]butoxy]naphthalene
SMILESFC(F)(F)Oc1ccc(OCCCCOc2cccc3c(OCC=C(Cl)Cl)cccc23)cc1
InChIInChI=1S/C24H21Cl2F3O4/c25-23(26)13-16-32-22-8-4-5-19-20(22)6-3-7-21(19)31-15-2-1-14-30-17-9-11-18(12-10-17)33-24(27,28)29/h3-13H,1-2,14-16H2
InChIKeyBPNCLDPXZNARDY-UHFFFAOYSA-N
MW501.33 g/mol
LogP7.67
Rot. Bonds11

About 1-(3,3-dichloroprop-2-enoxy)-5-[4-[4-(trifluoromethoxy)phenoxy]butoxy]naphthalene

1-(3,3-dichloroprop-2-enoxy)-5-[4-[4-(trifluoromethoxy)phenoxy]butoxy]naphthalene (PubChem CID 139750782) has the molecular formula C24H21Cl2F3O4 and a molecular weight of 501.33 g/mol. Its IUPAC name is 1-(3,3-dichloroprop-2-enoxy)-5-[4-[4-(trifluoromethoxy)phenoxy]butoxy]naphthalene.

Molecular Properties

Compound Name1-(3,3-dichloroprop-2-enoxy)-5-[4-[4-(trifluoromethoxy)phenoxy]butoxy]naphthalene
PubChem CID139750782
Molecular FormulaC24H21Cl2F3O4
Molecular Weight501.33 g/mol
Exact Mass500.08
IUPAC Name1-(3,3-dichloroprop-2-enoxy)-5-[4-[4-(trifluoromethoxy)phenoxy]butoxy]naphthalene
SMILESFC(F)(F)Oc1ccc(OCCCCOc2cccc3c(OCC=C(Cl)Cl)cccc23)cc1
InChIInChI=1S/C24H21Cl2F3O4/c25-23(26)13-16-32-22-8-4-5-19-20(22)6-3-7-21(19)31-15-2-1-14-30-17-9-11-18(12-10-17)33-24(27,28)29/h3-13H,1-2,14-16H2
InChIKeyBPNCLDPXZNARDY-UHFFFAOYSA-N
XLogP7.67
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.33
LogP ≤ 57.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-fluoro-4-[4-[6-[2-[6-[4-(trifluoromethoxy)phenoxy]hexoxy]phenoxy]hexoxy]phenyl]benzene
CID 102208232
1-[(4-chlorophenyl)methoxy]-5-(3,3-dichloroprop-2-enoxy)naphthalene
CID 139750786
2-chloro-5-(3,3-dichloroprop-2-enoxy)-1-[2-[4-(trifluoromethyl)phenyl]ethoxy]naphthalene
CID 139750750
2-(3,3-dichloroprop-2-enoxy)aniline
CID 164664249
5-[4-(trifluoromethoxy)phenoxy]pentan-1-amine
CID 113497382
3-chloro-2-[2-chloro-5-(3,3-dichloroprop-2-enoxy)naphthalen-1-yl]oxy-5-(trifluoromethyl)pyridine
CID 139750790
2-naphthalen-1-yloxy-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 94848502
5-[4-(trifluoromethoxy)phenoxy]pentan-2-one
CID 113497431
1,3-dichloro-5-(3,3-dichloroprop-2-enoxy)-2-(3-phenoxypropoxy)benzene
CID 54077529
1,3-dichloro-2-[3-(4-chlorophenoxy)propoxy]-5-(3,3-dichloroprop-2-enoxy)benzene
CID 54295507
1-pent-4-ynoxy-4-(trifluoromethoxy)benzene
CID 115872232
(E)-4-(3,3-dichloroprop-2-enoxy)-N-[3-[3-(trifluoromethyl)phenoxy]propoxy]-2,3-dihydroinden-1-imine
CID 11655837

Frequently Asked Questions

What is the IUPAC name of 1-(3,3-dichloroprop-2-enoxy)-5-[4-[4-(trifluoromethoxy)phenoxy]butoxy]naphthalene?
The IUPAC name of 1-(3,3-dichloroprop-2-enoxy)-5-[4-[4-(trifluoromethoxy)phenoxy]butoxy]naphthalene (CID 139750782) is 1-(3,3-dichloroprop-2-enoxy)-5-[4-[4-(trifluoromethoxy)phenoxy]butoxy]naphthalene.
What is the SMILES notation for 1-(3,3-dichloroprop-2-enoxy)-5-[4-[4-(trifluoromethoxy)phenoxy]butoxy]naphthalene?
The canonical SMILES for 1-(3,3-dichloroprop-2-enoxy)-5-[4-[4-(trifluoromethoxy)phenoxy]butoxy]naphthalene is FC(F)(F)Oc1ccc(OCCCCOc2cccc3c(OCC=C(Cl)Cl)cccc23)cc1.
What is the InChIKey of 1-(3,3-dichloroprop-2-enoxy)-5-[4-[4-(trifluoromethoxy)phenoxy]butoxy]naphthalene?
The InChIKey is BPNCLDPXZNARDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21Cl2F3O4/c25-23(26)13-16-32-22-8-4-5-19-20(22)6-3-7-21(19)31-15-2-1-14-30-17-9-11-18(12-10-17)33-24(27,28)29/h3-13H,1-2,14-16H2.
What are the key properties of 1-(3,3-dichloroprop-2-enoxy)-5-[4-[4-(trifluoromethoxy)phenoxy]butoxy]naphthalene?
1-(3,3-dichloroprop-2-enoxy)-5-[4-[4-(trifluoromethoxy)phenoxy]butoxy]naphthalene has a molecular weight of 501.33 g/mol, XLogP of 7.67, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,3-dichloroprop-2-enoxy)-5-[4-[4-(trifluoromethoxy)phenoxy]butoxy]naphthalene is sourced from PubChem (CID 139750782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).