(4-butoxyphenyl)-(3,4-dichlorophenyl)methanol

C17H18Cl2O2 — CID 105133325

IUPAC(4-butoxyphenyl)-(3,4-dichlorophenyl)methanol
SMILESCCCCOc1ccc(C(O)c2ccc(Cl)c(Cl)c2)cc1
InChIInChI=1S/C17H18Cl2O2/c1-2-3-10-21-14-7-4-12(5-8-14)17(20)13-6-9-15(18)16(19)11-13/h4-9,11,17,20H,2-3,10H2,1H3
InChIKeyIGILFIFLAGDUGN-UHFFFAOYSA-N
MW325.24 g/mol
LogP5.25
Rot. Bonds6

About (4-butoxyphenyl)-(3,4-dichlorophenyl)methanol

(4-butoxyphenyl)-(3,4-dichlorophenyl)methanol (PubChem CID 105133325) has the molecular formula C17H18Cl2O2 and a molecular weight of 325.24 g/mol. Its IUPAC name is (4-butoxyphenyl)-(3,4-dichlorophenyl)methanol.

Molecular Properties

Compound Name(4-butoxyphenyl)-(3,4-dichlorophenyl)methanol
PubChem CID105133325
Molecular FormulaC17H18Cl2O2
Molecular Weight325.24 g/mol
Exact Mass324.07
IUPAC Name(4-butoxyphenyl)-(3,4-dichlorophenyl)methanol
SMILESCCCCOc1ccc(C(O)c2ccc(Cl)c(Cl)c2)cc1
InChIInChI=1S/C17H18Cl2O2/c1-2-3-10-21-14-7-4-12(5-8-14)17(20)13-6-9-15(18)16(19)11-13/h4-9,11,17,20H,2-3,10H2,1H3
InChIKeyIGILFIFLAGDUGN-UHFFFAOYSA-N
XLogP5.25
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500325.24
LogP ≤ 55.25
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

(3,4-dichlorophenyl)-(4-ethoxyphenyl)methanol
CID 55133392
(3-chloro-4-methylphenyl)-(4-propoxyphenyl)methanol
CID 115795362
bis(4-octoxyphenyl)methanol
CID 139262063
(4-butoxyphenyl)-(3,5-difluorophenyl)methanol
CID 105093285
(3,4-dimethoxyphenyl)-(4-pentoxyphenyl)methanol
CID 140923051
(4-butoxyphenyl)-(4-chloro-1-methylpyrazol-5-yl)methanol
CID 105129781
(3,5-dichloro-2-pyridinyl)-(4-propoxyphenyl)methanol
CID 79781093
1-(4-butoxy-3-chlorophenyl)ethanol
CID 91632940
(4-butoxyphenyl)-(5-methylthiophen-3-yl)methanol
CID 105103909
bis(4-butoxy-3-methoxyphenyl)methanol
CID 71114416
(1R,6R)-1,6-bis(4-butoxyphenyl)hexane-1,6-diol
CID 7452438
1-(4-butoxyphenyl)propan-1-ol
CID 19979001

Frequently Asked Questions

What is the IUPAC name of (4-butoxyphenyl)-(3,4-dichlorophenyl)methanol?
The IUPAC name of (4-butoxyphenyl)-(3,4-dichlorophenyl)methanol (CID 105133325) is (4-butoxyphenyl)-(3,4-dichlorophenyl)methanol.
What is the SMILES notation for (4-butoxyphenyl)-(3,4-dichlorophenyl)methanol?
The canonical SMILES for (4-butoxyphenyl)-(3,4-dichlorophenyl)methanol is CCCCOc1ccc(C(O)c2ccc(Cl)c(Cl)c2)cc1.
What is the InChIKey of (4-butoxyphenyl)-(3,4-dichlorophenyl)methanol?
The InChIKey is IGILFIFLAGDUGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18Cl2O2/c1-2-3-10-21-14-7-4-12(5-8-14)17(20)13-6-9-15(18)16(19)11-13/h4-9,11,17,20H,2-3,10H2,1H3.
What are the key properties of (4-butoxyphenyl)-(3,4-dichlorophenyl)methanol?
(4-butoxyphenyl)-(3,4-dichlorophenyl)methanol has a molecular weight of 325.24 g/mol, XLogP of 5.25, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-butoxyphenyl)-(3,4-dichlorophenyl)methanol is sourced from PubChem (CID 105133325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).