(3-methyl-4-propan-2-ylphenyl) 4-methoxybenzoate

C18H20O3 — CID 23240007

IUPAC(3-methyl-4-propan-2-ylphenyl) 4-methoxybenzoate
SMILESCOc1ccc(C(=O)Oc2ccc(C(C)C)c(C)c2)cc1
InChIInChI=1S/C18H20O3/c1-12(2)17-10-9-16(11-13(17)3)21-18(19)14-5-7-15(20-4)8-6-14/h5-12H,1-4H3
InChIKeyKQEPIIOAYPUELQ-UHFFFAOYSA-N
MW284.36 g/mol
LogP4.35
Rot. Bonds4

About (3-methyl-4-propan-2-ylphenyl) 4-methoxybenzoate

(3-methyl-4-propan-2-ylphenyl) 4-methoxybenzoate (PubChem CID 23240007) has the molecular formula C18H20O3 and a molecular weight of 284.36 g/mol. Its IUPAC name is (3-methyl-4-propan-2-ylphenyl) 4-methoxybenzoate.

Molecular Properties

Compound Name(3-methyl-4-propan-2-ylphenyl) 4-methoxybenzoate
PubChem CID23240007
Molecular FormulaC18H20O3
Molecular Weight284.36 g/mol
Exact Mass284.14
IUPAC Name(3-methyl-4-propan-2-ylphenyl) 4-methoxybenzoate
SMILESCOc1ccc(C(=O)Oc2ccc(C(C)C)c(C)c2)cc1
InChIInChI=1S/C18H20O3/c1-12(2)17-10-9-16(11-13(17)3)21-18(19)14-5-7-15(20-4)8-6-14/h5-12H,1-4H3
InChIKeyKQEPIIOAYPUELQ-UHFFFAOYSA-N
XLogP4.35
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3,4-dimethylphenyl) 4-methoxybenzoate
CID 4928836
(3-methyl-4-propan-2-ylphenyl) 2-bromo-5-methoxybenzoate
CID 7927182
naphthalen-2-yl 4-methoxybenzoate
CID 532400
(3-methyl-4-propan-2-ylphenyl) 5-methoxy-3-methyl-1-benzofuran-2-carboxylate
CID 7927177
bis(3-methoxyphenyl) benzene-1,4-dicarboxylate
CID 91738938
(3-methyl-4-propan-2-ylphenyl) N-aminocarbamate
CID 112709148
(3-methyl-4-propan-2-ylphenyl) thiophene-2-carboxylate
CID 881438
[4-[(4-methoxyphenoxy)methoxy]-3-methylphenyl] 4-methoxybenzoate
CID 89477375
(7-methoxynaphthalen-2-yl) 4-acetylbenzoate
CID 58800516
(3,4-difluorophenyl) 4-methoxybenzoate
CID 159231931
(6-acetylnaphthalen-2-yl) 4-methoxybenzoate
CID 59109365
(5-chloro-3-pyridinyl) 3-methyl-4-propan-2-ylbenzoate
CID 145367175

Frequently Asked Questions

What is the IUPAC name of (3-methyl-4-propan-2-ylphenyl) 4-methoxybenzoate?
The IUPAC name of (3-methyl-4-propan-2-ylphenyl) 4-methoxybenzoate (CID 23240007) is (3-methyl-4-propan-2-ylphenyl) 4-methoxybenzoate.
What is the SMILES notation for (3-methyl-4-propan-2-ylphenyl) 4-methoxybenzoate?
The canonical SMILES for (3-methyl-4-propan-2-ylphenyl) 4-methoxybenzoate is COc1ccc(C(=O)Oc2ccc(C(C)C)c(C)c2)cc1.
What is the InChIKey of (3-methyl-4-propan-2-ylphenyl) 4-methoxybenzoate?
The InChIKey is KQEPIIOAYPUELQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20O3/c1-12(2)17-10-9-16(11-13(17)3)21-18(19)14-5-7-15(20-4)8-6-14/h5-12H,1-4H3.
What are the key properties of (3-methyl-4-propan-2-ylphenyl) 4-methoxybenzoate?
(3-methyl-4-propan-2-ylphenyl) 4-methoxybenzoate has a molecular weight of 284.36 g/mol, XLogP of 4.35, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methyl-4-propan-2-ylphenyl) 4-methoxybenzoate is sourced from PubChem (CID 23240007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).