dichloromethane;(2-hydroxy-4-octoxyphenyl)-phenylmethanone

C22H28Cl2O3 — CID 174965909

IUPACdichloromethane;(2-hydroxy-4-octoxyphenyl)-phenylmethanone
SMILESCCCCCCCCOc1ccc(C(=O)c2ccccc2)c(O)c1.ClCCl
InChIInChI=1S/C21H26O3.CH2Cl2/c1-2-3-4-5-6-10-15-24-18-13-14-19(20(22)16-18)21(23)17-11-8-7-9-12-17;2-1-3/h7-9,11-14,16,22H,2-6,10,15H2,1H3;1H2
InChIKeyAYUUFFURVJOUOX-UHFFFAOYSA-N
MW411.37 g/mol
LogP6.78
Rot. Bonds10

About dichloromethane;(2-hydroxy-4-octoxyphenyl)-phenylmethanone

dichloromethane;(2-hydroxy-4-octoxyphenyl)-phenylmethanone (PubChem CID 174965909) has the molecular formula C22H28Cl2O3 and a molecular weight of 411.37 g/mol. Its IUPAC name is dichloromethane;(2-hydroxy-4-octoxyphenyl)-phenylmethanone.

Molecular Properties

Compound Namedichloromethane;(2-hydroxy-4-octoxyphenyl)-phenylmethanone
PubChem CID174965909
Molecular FormulaC22H28Cl2O3
Molecular Weight411.37 g/mol
Exact Mass410.14
IUPAC Namedichloromethane;(2-hydroxy-4-octoxyphenyl)-phenylmethanone
SMILESCCCCCCCCOc1ccc(C(=O)c2ccccc2)c(O)c1.ClCCl
InChIInChI=1S/C21H26O3.CH2Cl2/c1-2-3-4-5-6-10-15-24-18-13-14-19(20(22)16-18)21(23)17-11-8-7-9-12-17;2-1-3/h7-9,11-14,16,22H,2-6,10,15H2,1H3;1H2
InChIKeyAYUUFFURVJOUOX-UHFFFAOYSA-N
XLogP6.78
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.37
LogP ≤ 56.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4-heptadecoxy-2-hydroxyphenyl)-phenylmethanone
CID 21448860
(4-butoxy-2-hydroxyphenyl)-phenylmethanone;(2-hydroxy-4-octoxyphenyl)-phenylmethanone
CID 67726812
bis(2,4-dihydroxyphenyl)methanone;(4-dodecoxy-2-hydroxyphenyl)-phenylmethanone
CID 162233219
[4-[4-(4-benzoyl-3-hydroxyphenoxy)butoxy]-2-hydroxyphenyl]-phenylmethanone;(4-dodecoxy-2-hydroxyphenyl)-phenylmethanone;(2-hydroxy-4-phenylmethoxyphenyl)-phenylmethanone
CID 162002318
(4-dodecoxy-2-hydroxyphenyl)-phenylmethanone;(2-hydroxy-4-methoxyphenyl)-(2-hydroxyphenyl)methanone
CID 22644201
3-(4-benzoyl-3-hydroxyphenoxy)propyl-dodecyl-dimethylazanium
CID 59746989
(4-hexoxy-2-hydroxyphenyl)-(2-hydroxyphenyl)methanone
CID 19832534
(2-hydroxy-4-octylperoxyphenyl)-phenylmethanone
CID 152720856
2-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-hexoxyphenol;(2-hydroxy-4-octoxyphenyl)-phenylmethanone
CID 175139599
[4-(6-aminohexoxy)-2-hydroxyphenyl]-phenylmethanone
CID 54336810
12-(4-benzoyl-3-hydroxyphenoxy)dodecyl-trimethylazanium bromide
CID 163408720
[2-hydroxy-4-(3-hydroxypropoxy)phenyl]-phenylmethanone
CID 10945581

Frequently Asked Questions

What is the IUPAC name of dichloromethane;(2-hydroxy-4-octoxyphenyl)-phenylmethanone?
The IUPAC name of dichloromethane;(2-hydroxy-4-octoxyphenyl)-phenylmethanone (CID 174965909) is dichloromethane;(2-hydroxy-4-octoxyphenyl)-phenylmethanone.
What is the SMILES notation for dichloromethane;(2-hydroxy-4-octoxyphenyl)-phenylmethanone?
The canonical SMILES for dichloromethane;(2-hydroxy-4-octoxyphenyl)-phenylmethanone is CCCCCCCCOc1ccc(C(=O)c2ccccc2)c(O)c1.ClCCl.
What is the InChIKey of dichloromethane;(2-hydroxy-4-octoxyphenyl)-phenylmethanone?
The InChIKey is AYUUFFURVJOUOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26O3.CH2Cl2/c1-2-3-4-5-6-10-15-24-18-13-14-19(20(22)16-18)21(23)17-11-8-7-9-12-17;2-1-3/h7-9,11-14,16,22H,2-6,10,15H2,1H3;1H2.
What are the key properties of dichloromethane;(2-hydroxy-4-octoxyphenyl)-phenylmethanone?
dichloromethane;(2-hydroxy-4-octoxyphenyl)-phenylmethanone has a molecular weight of 411.37 g/mol, XLogP of 6.78, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for dichloromethane;(2-hydroxy-4-octoxyphenyl)-phenylmethanone is sourced from PubChem (CID 174965909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).