methyl 3-[4-(4-formylphenoxy)phenyl]-2,2-dimethylpropanoate

C19H20O4 — CID 176886436

IUPACmethyl 3-[4-(4-formylphenoxy)phenyl]-2,2-dimethylpropanoate
SMILESCOC(=O)C(C)(C)Cc1ccc(Oc2ccc(C=O)cc2)cc1
InChIInChI=1S/C19H20O4/c1-19(2,18(21)22-3)12-14-4-8-16(9-5-14)23-17-10-6-15(13-20)7-11-17/h4-11,13H,12H2,1-3H3
InChIKeyCTDGWXDLGPGYIP-UHFFFAOYSA-N
MW312.37 g/mol
LogP4.03
Rot. Bonds6

About methyl 3-[4-(4-formylphenoxy)phenyl]-2,2-dimethylpropanoate

methyl 3-[4-(4-formylphenoxy)phenyl]-2,2-dimethylpropanoate (PubChem CID 176886436) has the molecular formula C19H20O4 and a molecular weight of 312.37 g/mol. Its IUPAC name is methyl 3-[4-(4-formylphenoxy)phenyl]-2,2-dimethylpropanoate.

Molecular Properties

Compound Namemethyl 3-[4-(4-formylphenoxy)phenyl]-2,2-dimethylpropanoate
PubChem CID176886436
Molecular FormulaC19H20O4
Molecular Weight312.37 g/mol
Exact Mass312.14
IUPAC Namemethyl 3-[4-(4-formylphenoxy)phenyl]-2,2-dimethylpropanoate
SMILESCOC(=O)C(C)(C)Cc1ccc(Oc2ccc(C=O)cc2)cc1
InChIInChI=1S/C19H20O4/c1-19(2,18(21)22-3)12-14-4-8-16(9-5-14)23-17-10-6-15(13-20)7-11-17/h4-11,13H,12H2,1-3H3
InChIKeyCTDGWXDLGPGYIP-UHFFFAOYSA-N
XLogP4.03
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-(4-ethoxyphenyl)-2,2-dimethylpropanoate
CID 116927544
methyl 5-(4-formylphenoxy)-2,2-dimethylpentanoate
CID 15599127
methyl 3-[4-(2-bromoethyl)phenyl]-2,2-dimethylpropanoate
CID 19957512
4-(2-hydroxy-2-methylpropyl)benzaldehyde
CID 105437566
azane;carbamic acid;methyl 2,2-dimethyl-3-phenylpropanoate
CID 174615049
4-(4-butylphenoxy)benzaldehyde
CID 10824839
3-(4-methoxyphenyl)-2,2-dimethylpropanamide
CID 131843624
methyl 2,2-dimethyl-3-(1H-pyrrol-3-yl)propanoate
CID 116927561
4-[2-(4-methoxyphenyl)ethyl]benzaldehyde
CID 20510517
methyl 3-(4-bromoisoquinolin-6-yl)-2,2-dimethylpropanoate
CID 122582153
methyl (2R)-2-(diiodoamino)-3-[4-(4-hydroxyphenoxy)phenyl]-2-iodopropanoate;hydrochloride
CID 86742825
3-(4-formylphenoxy)-5-(methoxymethoxy)benzoic acid
CID 23092980

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-(4-formylphenoxy)phenyl]-2,2-dimethylpropanoate?
The IUPAC name of methyl 3-[4-(4-formylphenoxy)phenyl]-2,2-dimethylpropanoate (CID 176886436) is methyl 3-[4-(4-formylphenoxy)phenyl]-2,2-dimethylpropanoate.
What is the SMILES notation for methyl 3-[4-(4-formylphenoxy)phenyl]-2,2-dimethylpropanoate?
The canonical SMILES for methyl 3-[4-(4-formylphenoxy)phenyl]-2,2-dimethylpropanoate is COC(=O)C(C)(C)Cc1ccc(Oc2ccc(C=O)cc2)cc1.
What is the InChIKey of methyl 3-[4-(4-formylphenoxy)phenyl]-2,2-dimethylpropanoate?
The InChIKey is CTDGWXDLGPGYIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20O4/c1-19(2,18(21)22-3)12-14-4-8-16(9-5-14)23-17-10-6-15(13-20)7-11-17/h4-11,13H,12H2,1-3H3.
What are the key properties of methyl 3-[4-(4-formylphenoxy)phenyl]-2,2-dimethylpropanoate?
methyl 3-[4-(4-formylphenoxy)phenyl]-2,2-dimethylpropanoate has a molecular weight of 312.37 g/mol, XLogP of 4.03, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-(4-formylphenoxy)phenyl]-2,2-dimethylpropanoate is sourced from PubChem (CID 176886436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).