1-(2-methyl-4-phenoxyphenyl)heptane-3,4-diol

C20H26O3 — CID 83937321

IUPAC1-(2-methyl-4-phenoxyphenyl)heptane-3,4-diol
SMILESCCCC(O)C(O)CCc1ccc(Oc2ccccc2)cc1C
InChIInChI=1S/C20H26O3/c1-3-7-19(21)20(22)13-11-16-10-12-18(14-15(16)2)23-17-8-5-4-6-9-17/h4-6,8-10,12,14,19-22H,3,7,11,13H2,1-2H3
InChIKeyBNHVHUBQQMULKB-UHFFFAOYSA-N
MW314.43 g/mol
LogP4.24
Rot. Bonds8

About 1-(2-methyl-4-phenoxyphenyl)heptane-3,4-diol

1-(2-methyl-4-phenoxyphenyl)heptane-3,4-diol (PubChem CID 83937321) has the molecular formula C20H26O3 and a molecular weight of 314.43 g/mol. Its IUPAC name is 1-(2-methyl-4-phenoxyphenyl)heptane-3,4-diol.

Molecular Properties

Compound Name1-(2-methyl-4-phenoxyphenyl)heptane-3,4-diol
PubChem CID83937321
Molecular FormulaC20H26O3
Molecular Weight314.43 g/mol
Exact Mass314.19
IUPAC Name1-(2-methyl-4-phenoxyphenyl)heptane-3,4-diol
SMILESCCCC(O)C(O)CCc1ccc(Oc2ccccc2)cc1C
InChIInChI=1S/C20H26O3/c1-3-7-19(21)20(22)13-11-16-10-12-18(14-15(16)2)23-17-8-5-4-6-9-17/h4-6,8-10,12,14,19-22H,3,7,11,13H2,1-2H3
InChIKeyBNHVHUBQQMULKB-UHFFFAOYSA-N
XLogP4.24
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.43
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-methoxy-2-methylphenyl)hexane-3,4-diol
CID 83936503
1-(2-methyl-4-phenoxyphenyl)ethanol
CID 82264634
3-(2-methyl-4-phenoxyphenyl)-1-(2,4,6-trihydroxyphenyl)propan-1-one
CID 129220866
2-methyl-N-[(2-methyl-4-phenoxyphenyl)methyl]propan-1-amine
CID 63552372
6-(2-methyl-4-phenoxyphenyl)heptane-3,4-diol
CID 83937319
4-methyl-1-(2-methylphenyl)heptan-3-ol
CID 107894629
1-(4-methoxy-2-methylphenyl)-4,4-dimethylpentan-3-ol
CID 65316028
4-(2-methyl-4-phenoxyphenyl)heptan-1-amine
CID 83937212
2-methyl-4-phenoxyphenol
CID 23089676
1-amino-4-(2-methyl-4-phenylmethoxyphenyl)butan-2-ol
CID 83937170
2-methyl-1-[(Z)-non-6-en-4-yl]-4-phenoxybenzene
CID 83937295
1-(3-chloropentyl)-4-methoxy-2-methylbenzene
CID 65316392

Frequently Asked Questions

What is the IUPAC name of 1-(2-methyl-4-phenoxyphenyl)heptane-3,4-diol?
The IUPAC name of 1-(2-methyl-4-phenoxyphenyl)heptane-3,4-diol (CID 83937321) is 1-(2-methyl-4-phenoxyphenyl)heptane-3,4-diol.
What is the SMILES notation for 1-(2-methyl-4-phenoxyphenyl)heptane-3,4-diol?
The canonical SMILES for 1-(2-methyl-4-phenoxyphenyl)heptane-3,4-diol is CCCC(O)C(O)CCc1ccc(Oc2ccccc2)cc1C.
What is the InChIKey of 1-(2-methyl-4-phenoxyphenyl)heptane-3,4-diol?
The InChIKey is BNHVHUBQQMULKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26O3/c1-3-7-19(21)20(22)13-11-16-10-12-18(14-15(16)2)23-17-8-5-4-6-9-17/h4-6,8-10,12,14,19-22H,3,7,11,13H2,1-2H3.
What are the key properties of 1-(2-methyl-4-phenoxyphenyl)heptane-3,4-diol?
1-(2-methyl-4-phenoxyphenyl)heptane-3,4-diol has a molecular weight of 314.43 g/mol, XLogP of 4.24, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methyl-4-phenoxyphenyl)heptane-3,4-diol is sourced from PubChem (CID 83937321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).