3,5-dichloro-4-[4-(4-chlorophenyl)but-3-enoxy]phenol

C16H13Cl3O2 — CID 54299691

IUPAC3,5-dichloro-4-[4-(4-chlorophenyl)but-3-enoxy]phenol
SMILESOc1cc(Cl)c(OCCC=Cc2ccc(Cl)cc2)c(Cl)c1
InChIInChI=1S/C16H13Cl3O2/c17-12-6-4-11(5-7-12)3-1-2-8-21-16-14(18)9-13(20)10-15(16)19/h1,3-7,9-10,20H,2,8H2
InChIKeySDHZWVZNVGHUGV-UHFFFAOYSA-N
MW343.64 g/mol
LogP5.83
Rot. Bonds5

About 3,5-dichloro-4-[4-(4-chlorophenyl)but-3-enoxy]phenol

3,5-dichloro-4-[4-(4-chlorophenyl)but-3-enoxy]phenol (PubChem CID 54299691) has the molecular formula C16H13Cl3O2 and a molecular weight of 343.64 g/mol. Its IUPAC name is 3,5-dichloro-4-[4-(4-chlorophenyl)but-3-enoxy]phenol.

Molecular Properties

Compound Name3,5-dichloro-4-[4-(4-chlorophenyl)but-3-enoxy]phenol
PubChem CID54299691
Molecular FormulaC16H13Cl3O2
Molecular Weight343.64 g/mol
Exact Mass342.00
IUPAC Name3,5-dichloro-4-[4-(4-chlorophenyl)but-3-enoxy]phenol
SMILESOc1cc(Cl)c(OCCC=Cc2ccc(Cl)cc2)c(Cl)c1
InChIInChI=1S/C16H13Cl3O2/c17-12-6-4-11(5-7-12)3-1-2-8-21-16-14(18)9-13(20)10-15(16)19/h1,3-7,9-10,20H,2,8H2
InChIKeySDHZWVZNVGHUGV-UHFFFAOYSA-N
XLogP5.83
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500343.64
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3,5-dichloro-4-[4-(4-chlorophenoxy)but-2-enoxy]phenol
CID 54086688
1-chloro-4-[6-(4-chlorophenyl)hexa-1,5-dienyl]benzene
CID 141391243
3,5-dichloro-4-[3-(2,4,6-trichlorophenoxy)propoxy]phenol
CID 54396483
(Z)-4-(4-chlorophenyl)but-3-en-1-ol
CID 117268088
4-butoxy-3,5-dichlorophenol
CID 91234331
1-chloro-4-[(E)-3-methoxyprop-1-enyl]benzene
CID 14044887
4-[(E)-2-(4-chlorophenyl)ethenyl]phenol
CID 5376643
6-(4-chlorophenyl)hex-5-enyl formate
CID 91353825
3,5-dichloro-4-(2-thiophen-2-ylethoxy)phenol
CID 18504596
(NZ)-N-[[3,5-dichloro-4-[(4-chlorophenyl)methoxy]phenyl]methylidene]hydroxylamine
CID 99968453
3,5-dichloro-4-(3-pyridin-4-ylpropoxy)phenol
CID 18504590
3-[(E)-2-[1-[10-[4-[(E)-2-(4-chlorophenyl)ethenyl]phenoxy]decyl]pyridin-1-ium-4-yl]ethenyl]phenol
CID 10372040

Frequently Asked Questions

What is the IUPAC name of 3,5-dichloro-4-[4-(4-chlorophenyl)but-3-enoxy]phenol?
The IUPAC name of 3,5-dichloro-4-[4-(4-chlorophenyl)but-3-enoxy]phenol (CID 54299691) is 3,5-dichloro-4-[4-(4-chlorophenyl)but-3-enoxy]phenol.
What is the SMILES notation for 3,5-dichloro-4-[4-(4-chlorophenyl)but-3-enoxy]phenol?
The canonical SMILES for 3,5-dichloro-4-[4-(4-chlorophenyl)but-3-enoxy]phenol is Oc1cc(Cl)c(OCCC=Cc2ccc(Cl)cc2)c(Cl)c1.
What is the InChIKey of 3,5-dichloro-4-[4-(4-chlorophenyl)but-3-enoxy]phenol?
The InChIKey is SDHZWVZNVGHUGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13Cl3O2/c17-12-6-4-11(5-7-12)3-1-2-8-21-16-14(18)9-13(20)10-15(16)19/h1,3-7,9-10,20H,2,8H2.
What are the key properties of 3,5-dichloro-4-[4-(4-chlorophenyl)but-3-enoxy]phenol?
3,5-dichloro-4-[4-(4-chlorophenyl)but-3-enoxy]phenol has a molecular weight of 343.64 g/mol, XLogP of 5.83, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dichloro-4-[4-(4-chlorophenyl)but-3-enoxy]phenol is sourced from PubChem (CID 54299691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).