(3-formylphenyl) 4-propan-2-yloxybenzoate

C17H16O4 — CID 23011947

IUPAC(3-formylphenyl) 4-propan-2-yloxybenzoate
SMILESCC(C)Oc1ccc(C(=O)Oc2cccc(C=O)c2)cc1
InChIInChI=1S/C17H16O4/c1-12(2)20-15-8-6-14(7-9-15)17(19)21-16-5-3-4-13(10-16)11-18/h3-12H,1-2H3
InChIKeyQLGVWDTWWKOOHM-UHFFFAOYSA-N
MW284.31 g/mol
LogP3.51
Rot. Bonds5

About (3-formylphenyl) 4-propan-2-yloxybenzoate

(3-formylphenyl) 4-propan-2-yloxybenzoate (PubChem CID 23011947) has the molecular formula C17H16O4 and a molecular weight of 284.31 g/mol. Its IUPAC name is (3-formylphenyl) 4-propan-2-yloxybenzoate.

Molecular Properties

Compound Name(3-formylphenyl) 4-propan-2-yloxybenzoate
PubChem CID23011947
Molecular FormulaC17H16O4
Molecular Weight284.31 g/mol
Exact Mass284.10
IUPAC Name(3-formylphenyl) 4-propan-2-yloxybenzoate
SMILESCC(C)Oc1ccc(C(=O)Oc2cccc(C=O)c2)cc1
InChIInChI=1S/C17H16O4/c1-12(2)20-15-8-6-14(7-9-15)17(19)21-16-5-3-4-13(10-16)11-18/h3-12H,1-2H3
InChIKeyQLGVWDTWWKOOHM-UHFFFAOYSA-N
XLogP3.51
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.31
LogP ≤ 53.51
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

(3-formylphenyl) 4-methylbenzoate
CID 807171
propan-2-yl 3-(4-propan-2-yloxybenzoyl)oxybenzoate
CID 17162418
(3-formylphenyl) 3,4-dimethoxybenzoate
CID 40560630
4-(4-propan-2-yloxybenzoyl)oxybenzoic acid
CID 54854478
(3-formylphenyl) (2S)-2-chloropropanoate
CID 10998344
bis(3-formylphenyl) oxalate
CID 10968521
(2R)-2-(3-formylphenoxy)propanoic acid
CID 907308
methyl 4-[2-(3-formylphenoxy)ethoxy]benzoate
CID 18526173
(3-formylphenyl) furan-2-carboxylate
CID 565183
(3-formylphenyl) 4-[(4-octoxyphenyl)iminomethyl]benzoate
CID 171158864
(3-ethenylphenyl) benzoate
CID 18762156
fluoro 4-propan-2-yloxybenzoate
CID 174701102

Frequently Asked Questions

What is the IUPAC name of (3-formylphenyl) 4-propan-2-yloxybenzoate?
The IUPAC name of (3-formylphenyl) 4-propan-2-yloxybenzoate (CID 23011947) is (3-formylphenyl) 4-propan-2-yloxybenzoate.
What is the SMILES notation for (3-formylphenyl) 4-propan-2-yloxybenzoate?
The canonical SMILES for (3-formylphenyl) 4-propan-2-yloxybenzoate is CC(C)Oc1ccc(C(=O)Oc2cccc(C=O)c2)cc1.
What is the InChIKey of (3-formylphenyl) 4-propan-2-yloxybenzoate?
The InChIKey is QLGVWDTWWKOOHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16O4/c1-12(2)20-15-8-6-14(7-9-15)17(19)21-16-5-3-4-13(10-16)11-18/h3-12H,1-2H3.
What are the key properties of (3-formylphenyl) 4-propan-2-yloxybenzoate?
(3-formylphenyl) 4-propan-2-yloxybenzoate has a molecular weight of 284.31 g/mol, XLogP of 3.51, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-formylphenyl) 4-propan-2-yloxybenzoate is sourced from PubChem (CID 23011947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).