4-but-2-enyl-2-(3-but-2-enyl-5-chloro-4-hydroxyphenyl)-6-chlorophenol

C20H20Cl2O2 — CID 77387302

IUPAC4-but-2-enyl-2-(3-but-2-enyl-5-chloro-4-hydroxyphenyl)-6-chlorophenol
SMILESCC=CCc1cc(Cl)c(O)c(-c2cc(Cl)c(O)c(CC=CC)c2)c1
InChIInChI=1S/C20H20Cl2O2/c1-3-5-7-13-9-16(20(24)17(21)10-13)15-11-14(8-6-4-2)19(23)18(22)12-15/h3-6,9-12,23-24H,7-8H2,1-2H3
InChIKeyPHMMSHUAISVTMW-UHFFFAOYSA-N
MW363.28 g/mol
LogP6.31
Rot. Bonds5

About 4-but-2-enyl-2-(3-but-2-enyl-5-chloro-4-hydroxyphenyl)-6-chlorophenol

4-but-2-enyl-2-(3-but-2-enyl-5-chloro-4-hydroxyphenyl)-6-chlorophenol (PubChem CID 77387302) has the molecular formula C20H20Cl2O2 and a molecular weight of 363.28 g/mol. Its IUPAC name is 4-but-2-enyl-2-(3-but-2-enyl-5-chloro-4-hydroxyphenyl)-6-chlorophenol.

Molecular Properties

Compound Name4-but-2-enyl-2-(3-but-2-enyl-5-chloro-4-hydroxyphenyl)-6-chlorophenol
PubChem CID77387302
Molecular FormulaC20H20Cl2O2
Molecular Weight363.28 g/mol
Exact Mass362.08
IUPAC Name4-but-2-enyl-2-(3-but-2-enyl-5-chloro-4-hydroxyphenyl)-6-chlorophenol
SMILESCC=CCc1cc(Cl)c(O)c(-c2cc(Cl)c(O)c(CC=CC)c2)c1
InChIInChI=1S/C20H20Cl2O2/c1-3-5-7-13-9-16(20(24)17(21)10-13)15-11-14(8-6-4-2)19(23)18(22)12-15/h3-6,9-12,23-24H,7-8H2,1-2H3
InChIKeyPHMMSHUAISVTMW-UHFFFAOYSA-N
XLogP6.31
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.28
LogP ≤ 56.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[(E)-but-2-enyl]-2-[5-[(E)-but-2-enyl]-3-chloro-2-hydroxyphenyl]-6-methylphenol;4-[(E)-but-2-enyl]-2-[3-[(E)-but-2-enyl]-5-chloro-4-methylphenyl]-6-chlorophenol;2-chloro-6-[3-chloro-2-hydroxy-5-[(E)-3-phenylprop-2-enyl]phenyl]-4-[(E)-3-phenylprop-2-enyl]phenol;2-chloro-6-[3-chloro-4-methyl-5-[(E)-3-phenylprop-2-enyl]phenyl]-4-[(E)-3-phenylprop-2-enyl]phenol;methane
CID 160618512
2-[(Z)-but-2-enyl]-4,6-dichlorophenol
CID 92532445
3-but-2-enyl-5-chloro-4-hydroxybenzonitrile
CID 67297014
2-[(E)-but-2-enyl]-4,6-dimethylphenol
CID 131234251
2-(aminomethyl)-6-chloro-4-ethylphenol;hydrochloride
CID 45259762
1-but-2-enyl-2,4-dichlorobenzene
CID 70272980
2-chloro-4-ethyl-6-(3-hydroxypropyl)phenol
CID 117305990
2,4,6-tris[3-(dimethylamino)prop-2-enyl]phenol
CID 173444529
4-(aminomethyl)-2-(2H-benzotriazol-4-yl)-6-but-2-enylphenol
CID 174385560
4-amino-2-chloro-6-ethylphenol
CID 91674507
2-(5-amino-1,2-oxazol-4-yl)-6-chloro-4-ethylphenol
CID 117349778
2-[[di(propan-2-yl)amino]methyl]-6-[3-[[di(propan-2-yl)amino]methyl]-4-hydroxy-5-prop-2-enylphenyl]-4-prop-2-enylphenol
CID 171352292

Frequently Asked Questions

What is the IUPAC name of 4-but-2-enyl-2-(3-but-2-enyl-5-chloro-4-hydroxyphenyl)-6-chlorophenol?
The IUPAC name of 4-but-2-enyl-2-(3-but-2-enyl-5-chloro-4-hydroxyphenyl)-6-chlorophenol (CID 77387302) is 4-but-2-enyl-2-(3-but-2-enyl-5-chloro-4-hydroxyphenyl)-6-chlorophenol.
What is the SMILES notation for 4-but-2-enyl-2-(3-but-2-enyl-5-chloro-4-hydroxyphenyl)-6-chlorophenol?
The canonical SMILES for 4-but-2-enyl-2-(3-but-2-enyl-5-chloro-4-hydroxyphenyl)-6-chlorophenol is CC=CCc1cc(Cl)c(O)c(-c2cc(Cl)c(O)c(CC=CC)c2)c1.
What is the InChIKey of 4-but-2-enyl-2-(3-but-2-enyl-5-chloro-4-hydroxyphenyl)-6-chlorophenol?
The InChIKey is PHMMSHUAISVTMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20Cl2O2/c1-3-5-7-13-9-16(20(24)17(21)10-13)15-11-14(8-6-4-2)19(23)18(22)12-15/h3-6,9-12,23-24H,7-8H2,1-2H3.
What are the key properties of 4-but-2-enyl-2-(3-but-2-enyl-5-chloro-4-hydroxyphenyl)-6-chlorophenol?
4-but-2-enyl-2-(3-but-2-enyl-5-chloro-4-hydroxyphenyl)-6-chlorophenol has a molecular weight of 363.28 g/mol, XLogP of 6.31, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-but-2-enyl-2-(3-but-2-enyl-5-chloro-4-hydroxyphenyl)-6-chlorophenol is sourced from PubChem (CID 77387302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).