methyl 3-[4-(3-formylphenyl)phenyl]propanoate

C17H16O3 — CID 88941399

IUPACmethyl 3-[4-(3-formylphenyl)phenyl]propanoate
SMILESCOC(=O)CCc1ccc(-c2cccc(C=O)c2)cc1
InChIInChI=1S/C17H16O3/c1-20-17(19)10-7-13-5-8-15(9-6-13)16-4-2-3-14(11-16)12-18/h2-6,8-9,11-12H,7,10H2,1H3
InChIKeyCOEDZIIIDTZIJW-UHFFFAOYSA-N
MW268.31 g/mol
LogP3.27
Rot. Bonds5

About methyl 3-[4-(3-formylphenyl)phenyl]propanoate

methyl 3-[4-(3-formylphenyl)phenyl]propanoate (PubChem CID 88941399) has the molecular formula C17H16O3 and a molecular weight of 268.31 g/mol. Its IUPAC name is methyl 3-[4-(3-formylphenyl)phenyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[4-(3-formylphenyl)phenyl]propanoate
PubChem CID88941399
Molecular FormulaC17H16O3
Molecular Weight268.31 g/mol
Exact Mass268.11
IUPAC Namemethyl 3-[4-(3-formylphenyl)phenyl]propanoate
SMILESCOC(=O)CCc1ccc(-c2cccc(C=O)c2)cc1
InChIInChI=1S/C17H16O3/c1-20-17(19)10-7-13-5-8-15(9-6-13)16-4-2-3-14(11-16)12-18/h2-6,8-9,11-12H,7,10H2,1H3
InChIKeyCOEDZIIIDTZIJW-UHFFFAOYSA-N
XLogP3.27
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-(4-formylphenyl)propanoate
CID 11063253
methyl 3-[4-(4-phenylphenyl)phenyl]propanoate
CID 69206363
methyl 2-[2-fluoro-5-(3-formylphenyl)phenyl]acetate
CID 176548334
methyl 3-[4-(N-[4-[4-[4-(3-methoxy-3-oxopropyl)-N-(4-phenylphenyl)anilino]phenyl]phenyl]-4-phenylanilino)phenyl]propanoate
CID 22335995
methyl 3-[4-(4-fluorophenyl)phenyl]propanoate
CID 67181950
3-[4-[3-(2-methoxy-2-oxoethyl)phenyl]phenyl]propanoic acid
CID 167840837
methyl 3-[3-[4-(trifluoromethyl)phenyl]phenyl]propanoate
CID 91113479
methyl 5-(3-formylphenyl)-2-hydroxybenzoate
CID 5105759
methyl 3-[4-[(4-propylphenyl)methyl]phenyl]propanoate
CID 159099314
methyl 3-[4-[4-[6-[5-[4-[4-(3-methoxy-3-oxopropyl)-N-(3-phenylphenyl)anilino]phenyl]-2-pyridinyl]-3-pyridinyl]-N-(3-phenylphenyl)anilino]phenyl]propanoate
CID 89404770
methyl 3-[4-[4-(3-methoxy-3-oxopropyl)phenoxy]phenyl]propanoate
CID 12706785
methyl 3-[4-(bromomethyl)phenyl]propanoate
CID 54283580

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-(3-formylphenyl)phenyl]propanoate?
The IUPAC name of methyl 3-[4-(3-formylphenyl)phenyl]propanoate (CID 88941399) is methyl 3-[4-(3-formylphenyl)phenyl]propanoate.
What is the SMILES notation for methyl 3-[4-(3-formylphenyl)phenyl]propanoate?
The canonical SMILES for methyl 3-[4-(3-formylphenyl)phenyl]propanoate is COC(=O)CCc1ccc(-c2cccc(C=O)c2)cc1.
What is the InChIKey of methyl 3-[4-(3-formylphenyl)phenyl]propanoate?
The InChIKey is COEDZIIIDTZIJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16O3/c1-20-17(19)10-7-13-5-8-15(9-6-13)16-4-2-3-14(11-16)12-18/h2-6,8-9,11-12H,7,10H2,1H3.
What are the key properties of methyl 3-[4-(3-formylphenyl)phenyl]propanoate?
methyl 3-[4-(3-formylphenyl)phenyl]propanoate has a molecular weight of 268.31 g/mol, XLogP of 3.27, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-(3-formylphenyl)phenyl]propanoate is sourced from PubChem (CID 88941399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).