deuterio(fluoro)methane;4-methylbenzene-1,3-diol;2-methyl-5-propoxyphenol;4-methyl-3-propoxyphenol

C28H39FO6 — CID 160770006

IUPACdeuterio(fluoro)methane;4-methylbenzene-1,3-diol;2-methyl-5-propoxyphenol;4-methyl-3-propoxyphenol
SMILESCCCOc1cc(O)ccc1C.CCCOc1ccc(C)c(O)c1.Cc1ccc(O)cc1O.[2H]CF
InChIInChI=1S/2C10H14O2.C7H8O2.CH3F/c1-3-6-12-9-5-4-8(2)10(11)7-9;1-3-6-12-10-7-9(11)5-4-8(10)2;1-5-2-3-6(8)4-7(5)9;1-2/h2*4-5,7,11H,3,6H2,1-2H3;2-4,8-9H,1H3;1H3/i;;;1D
InChIKeyRZENBVMRRFMGFM-PBJKEDEQSA-N
MW491.62 g/mol
LogP6.97
Rot. Bonds6

About deuterio(fluoro)methane;4-methylbenzene-1,3-diol;2-methyl-5-propoxyphenol;4-methyl-3-propoxyphenol

deuterio(fluoro)methane;4-methylbenzene-1,3-diol;2-methyl-5-propoxyphenol;4-methyl-3-propoxyphenol (PubChem CID 160770006) has the molecular formula C28H39FO6 and a molecular weight of 491.62 g/mol. Its IUPAC name is deuterio(fluoro)methane;4-methylbenzene-1,3-diol;2-methyl-5-propoxyphenol;4-methyl-3-propoxyphenol.

Molecular Properties

Compound Namedeuterio(fluoro)methane;4-methylbenzene-1,3-diol;2-methyl-5-propoxyphenol;4-methyl-3-propoxyphenol
PubChem CID160770006
Molecular FormulaC28H39FO6
Molecular Weight491.62 g/mol
Exact Mass491.28
IUPAC Namedeuterio(fluoro)methane;4-methylbenzene-1,3-diol;2-methyl-5-propoxyphenol;4-methyl-3-propoxyphenol
SMILESCCCOc1cc(O)ccc1C.CCCOc1ccc(C)c(O)c1.Cc1ccc(O)cc1O.[2H]CF
InChIInChI=1S/2C10H14O2.C7H8O2.CH3F/c1-3-6-12-9-5-4-8(2)10(11)7-9;1-3-6-12-10-7-9(11)5-4-8(10)2;1-5-2-3-6(8)4-7(5)9;1-2/h2*4-5,7,11H,3,6H2,1-2H3;2-4,8-9H,1H3;1H3/i;;;1D
InChIKeyRZENBVMRRFMGFM-PBJKEDEQSA-N
XLogP6.97
TPSA99.38 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.62
LogP ≤ 56.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze deuterio(fluoro)methane;4-methylbenzene-1,3-diol;2-methyl-5-propoxyphenol;4-methyl-3-propoxyphenol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-butoxy-4-methylphenol
CID 54016675
5-butoxy-2-methylphenol
CID 59445644
4-propoxybenzene-1,3-diol
CID 66563298
1,2-dimethyl-4-propoxybenzene
CID 23549082
2,4-bis(2-fluoroethoxy)-1-methylbenzene
CID 15058706
2-butoxy-1-methyl-4-(4-methyl-3-propoxyphenyl)benzene
CID 165016144
3-butoxy-4-fluorophenol
CID 174949463
3-propoxy-4-propylphenol
CID 22123839
3,4-dimethylphenol;4-hydroxyphthalic acid;4-(2-phenoxyethoxy)phthalic acid;propoxybenzene
CID 159585688
4,5-dimethyl-2-propoxyphenol
CID 82053946
2-[(3-fluoro-4-methylphenyl)iminomethyl]-5-propoxyphenol
CID 135720913
5-(2-hydroxy-3-tridecoxypropoxy)-2-methylphenol
CID 59445639

Frequently Asked Questions

What is the IUPAC name of deuterio(fluoro)methane;4-methylbenzene-1,3-diol;2-methyl-5-propoxyphenol;4-methyl-3-propoxyphenol?
The IUPAC name of deuterio(fluoro)methane;4-methylbenzene-1,3-diol;2-methyl-5-propoxyphenol;4-methyl-3-propoxyphenol (CID 160770006) is deuterio(fluoro)methane;4-methylbenzene-1,3-diol;2-methyl-5-propoxyphenol;4-methyl-3-propoxyphenol.
What is the SMILES notation for deuterio(fluoro)methane;4-methylbenzene-1,3-diol;2-methyl-5-propoxyphenol;4-methyl-3-propoxyphenol?
The canonical SMILES for deuterio(fluoro)methane;4-methylbenzene-1,3-diol;2-methyl-5-propoxyphenol;4-methyl-3-propoxyphenol is CCCOc1cc(O)ccc1C.CCCOc1ccc(C)c(O)c1.Cc1ccc(O)cc1O.[2H]CF.
What is the InChIKey of deuterio(fluoro)methane;4-methylbenzene-1,3-diol;2-methyl-5-propoxyphenol;4-methyl-3-propoxyphenol?
The InChIKey is RZENBVMRRFMGFM-PBJKEDEQSA-N. The full InChI is InChI=1S/2C10H14O2.C7H8O2.CH3F/c1-3-6-12-9-5-4-8(2)10(11)7-9;1-3-6-12-10-7-9(11)5-4-8(10)2;1-5-2-3-6(8)4-7(5)9;1-2/h2*4-5,7,11H,3,6H2,1-2H3;2-4,8-9H,1H3;1H3/i;;;1D.
What are the key properties of deuterio(fluoro)methane;4-methylbenzene-1,3-diol;2-methyl-5-propoxyphenol;4-methyl-3-propoxyphenol?
deuterio(fluoro)methane;4-methylbenzene-1,3-diol;2-methyl-5-propoxyphenol;4-methyl-3-propoxyphenol has a molecular weight of 491.62 g/mol, XLogP of 6.97, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for deuterio(fluoro)methane;4-methylbenzene-1,3-diol;2-methyl-5-propoxyphenol;4-methyl-3-propoxyphenol is sourced from PubChem (CID 160770006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).