(2-formylphenyl) 4-(2-methylpropoxy)benzoate

C18H18O4 — CID 23011622

IUPAC(2-formylphenyl) 4-(2-methylpropoxy)benzoate
SMILESCC(C)COc1ccc(C(=O)Oc2ccccc2C=O)cc1
InChIInChI=1S/C18H18O4/c1-13(2)12-21-16-9-7-14(8-10-16)18(20)22-17-6-4-3-5-15(17)11-19/h3-11,13H,12H2,1-2H3
InChIKeyRYOVZXVBWWKGGV-UHFFFAOYSA-N
MW298.34 g/mol
LogP3.75
Rot. Bonds6

About (2-formylphenyl) 4-(2-methylpropoxy)benzoate

(2-formylphenyl) 4-(2-methylpropoxy)benzoate (PubChem CID 23011622) has the molecular formula C18H18O4 and a molecular weight of 298.34 g/mol. Its IUPAC name is (2-formylphenyl) 4-(2-methylpropoxy)benzoate.

Molecular Properties

Compound Name(2-formylphenyl) 4-(2-methylpropoxy)benzoate
PubChem CID23011622
Molecular FormulaC18H18O4
Molecular Weight298.34 g/mol
Exact Mass298.12
IUPAC Name(2-formylphenyl) 4-(2-methylpropoxy)benzoate
SMILESCC(C)COc1ccc(C(=O)Oc2ccccc2C=O)cc1
InChIInChI=1S/C18H18O4/c1-13(2)12-21-16-9-7-14(8-10-16)18(20)22-17-6-4-3-5-15(17)11-19/h3-11,13H,12H2,1-2H3
InChIKeyRYOVZXVBWWKGGV-UHFFFAOYSA-N
XLogP3.75
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

naphthalen-1-yl 4-(2-methylpropoxy)benzoate
CID 23011607
[4-(2-methylpropoxycarbonyl)phenyl] 4-(2-methylpropoxy)benzoate
CID 17149614
3-bromo-4-[4-(2-methylpropoxy)benzoyl]oxybenzoic acid
CID 54854552
(4-bromo-2-propan-2-ylphenyl) 4-(2-methylpropoxy)benzoate
CID 17188163
[4-(2-phenoxyethoxycarbonyl)phenyl] 3-(2-methylpropoxy)benzoate
CID 17151563
1-[4-(2-methylpropoxy)phenyl]ethanone
CID 2063678
(2-ethoxyphenyl) 4-ethoxybenzoate
CID 176892652
(2,4-dibromo-6-methylphenyl) 4-(2-methylpropoxy)benzoate
CID 23011591
ethyl 4-[(2-formylphenoxy)methyl]benzoate
CID 87464157
butyl 4-(2-methylpropoxy)benzoate
CID 82186422
(3-nitrophenyl) 4-(2-methylpropoxy)benzoate
CID 23011610
4-(2-methylpropoxy)-N-(1-phenylethylideneamino)benzamide
CID 4929975

Frequently Asked Questions

What is the IUPAC name of (2-formylphenyl) 4-(2-methylpropoxy)benzoate?
The IUPAC name of (2-formylphenyl) 4-(2-methylpropoxy)benzoate (CID 23011622) is (2-formylphenyl) 4-(2-methylpropoxy)benzoate.
What is the SMILES notation for (2-formylphenyl) 4-(2-methylpropoxy)benzoate?
The canonical SMILES for (2-formylphenyl) 4-(2-methylpropoxy)benzoate is CC(C)COc1ccc(C(=O)Oc2ccccc2C=O)cc1.
What is the InChIKey of (2-formylphenyl) 4-(2-methylpropoxy)benzoate?
The InChIKey is RYOVZXVBWWKGGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18O4/c1-13(2)12-21-16-9-7-14(8-10-16)18(20)22-17-6-4-3-5-15(17)11-19/h3-11,13H,12H2,1-2H3.
What are the key properties of (2-formylphenyl) 4-(2-methylpropoxy)benzoate?
(2-formylphenyl) 4-(2-methylpropoxy)benzoate has a molecular weight of 298.34 g/mol, XLogP of 3.75, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-formylphenyl) 4-(2-methylpropoxy)benzoate is sourced from PubChem (CID 23011622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).