[3-[(3-hydroxyphenyl)methyl]-5-methylphenyl] 2-methylpropanoate

C18H20O3 — CID 142254623

IUPAC[3-[(3-hydroxyphenyl)methyl]-5-methylphenyl] 2-methylpropanoate
SMILESCc1cc(Cc2cccc(O)c2)cc(OC(=O)C(C)C)c1
InChIInChI=1S/C18H20O3/c1-12(2)18(20)21-17-8-13(3)7-15(11-17)9-14-5-4-6-16(19)10-14/h4-8,10-12,19H,9H2,1-3H3
InChIKeyQIWYJDIVWADFDI-UHFFFAOYSA-N
MW284.36 g/mol
LogP3.85
Rot. Bonds4

About [3-[(3-hydroxyphenyl)methyl]-5-methylphenyl] 2-methylpropanoate

[3-[(3-hydroxyphenyl)methyl]-5-methylphenyl] 2-methylpropanoate (PubChem CID 142254623) has the molecular formula C18H20O3 and a molecular weight of 284.36 g/mol. Its IUPAC name is [3-[(3-hydroxyphenyl)methyl]-5-methylphenyl] 2-methylpropanoate.

Molecular Properties

Compound Name[3-[(3-hydroxyphenyl)methyl]-5-methylphenyl] 2-methylpropanoate
PubChem CID142254623
Molecular FormulaC18H20O3
Molecular Weight284.36 g/mol
Exact Mass284.14
IUPAC Name[3-[(3-hydroxyphenyl)methyl]-5-methylphenyl] 2-methylpropanoate
SMILESCc1cc(Cc2cccc(O)c2)cc(OC(=O)C(C)C)c1
InChIInChI=1S/C18H20O3/c1-12(2)18(20)21-17-8-13(3)7-15(11-17)9-14-5-4-6-16(19)10-14/h4-8,10-12,19H,9H2,1-3H3
InChIKeyQIWYJDIVWADFDI-UHFFFAOYSA-N
XLogP3.85
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[3-methyl-5-(2-methylpropyl)phenyl] acetate
CID 118269385
cyclopropane;methyl 3-(3-hydroxyphenyl)-2-methylpropanoate
CID 144688794
ethyl 3-[2-[(3-hydroxyphenyl)methyl]phenyl]propanoate
CID 59684927
ethyl (2S)-2-amino-3-(3-hydroxyphenyl)propanoate
CID 54017853
(2R)-2-[(3-hydroxyphenyl)methoxy]propanoic acid
CID 104875246
N-(2-aminopropyl)-2-(3-hydroxyphenyl)acetamide
CID 63731250
(3-methylphenyl)methyl 3-hydroxybenzoate
CID 44587285
[3-[[3-(3-methylbenzoyl)oxyphenyl]methyl]phenyl] 3-methylbenzoate
CID 54351534
methyl 2-[(3-hydroxyphenyl)methylamino]propanoate
CID 60780652
(3-methylphenyl)methyl 2-(methylamino)propanoate
CID 145274403
[7-(2-methylpropanoyloxy)naphthalen-2-yl] 2-methylpropanoate
CID 4011744
ethyl 2-[ethyl-[2-(3-hydroxyphenyl)acetyl]amino]acetate
CID 54984127

Frequently Asked Questions

What is the IUPAC name of [3-[(3-hydroxyphenyl)methyl]-5-methylphenyl] 2-methylpropanoate?
The IUPAC name of [3-[(3-hydroxyphenyl)methyl]-5-methylphenyl] 2-methylpropanoate (CID 142254623) is [3-[(3-hydroxyphenyl)methyl]-5-methylphenyl] 2-methylpropanoate.
What is the SMILES notation for [3-[(3-hydroxyphenyl)methyl]-5-methylphenyl] 2-methylpropanoate?
The canonical SMILES for [3-[(3-hydroxyphenyl)methyl]-5-methylphenyl] 2-methylpropanoate is Cc1cc(Cc2cccc(O)c2)cc(OC(=O)C(C)C)c1.
What is the InChIKey of [3-[(3-hydroxyphenyl)methyl]-5-methylphenyl] 2-methylpropanoate?
The InChIKey is QIWYJDIVWADFDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20O3/c1-12(2)18(20)21-17-8-13(3)7-15(11-17)9-14-5-4-6-16(19)10-14/h4-8,10-12,19H,9H2,1-3H3.
What are the key properties of [3-[(3-hydroxyphenyl)methyl]-5-methylphenyl] 2-methylpropanoate?
[3-[(3-hydroxyphenyl)methyl]-5-methylphenyl] 2-methylpropanoate has a molecular weight of 284.36 g/mol, XLogP of 3.85, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(3-hydroxyphenyl)methyl]-5-methylphenyl] 2-methylpropanoate is sourced from PubChem (CID 142254623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).