methyl 3-(4-phenylmethoxyphenyl)propanoate;3-(4-phenylmethoxyphenyl)propanoic acid

C33H34O6 — CID 161360857

IUPACmethyl 3-(4-phenylmethoxyphenyl)propanoate;3-(4-phenylmethoxyphenyl)propanoic acid
SMILESCOC(=O)CCc1ccc(OCc2ccccc2)cc1.O=C(O)CCc1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C17H18O3.C16H16O3/c1-19-17(18)12-9-14-7-10-16(11-8-14)20-13-15-5-3-2-4-6-15;17-16(18)11-8-13-6-9-15(10-7-13)19-12-14-4-2-1-3-5-14/h2-8,10-11H,9,12-13H2,1H3;1-7,9-10H,8,11-12H2,(H,17,18)
InChIKeyVPDPKLPJGGRJBH-UHFFFAOYSA-N
MW526.63 g/mol
LogP6.65
Rot. Bonds12

About methyl 3-(4-phenylmethoxyphenyl)propanoate;3-(4-phenylmethoxyphenyl)propanoic acid

methyl 3-(4-phenylmethoxyphenyl)propanoate;3-(4-phenylmethoxyphenyl)propanoic acid (PubChem CID 161360857) has the molecular formula C33H34O6 and a molecular weight of 526.63 g/mol. Its IUPAC name is methyl 3-(4-phenylmethoxyphenyl)propanoate;3-(4-phenylmethoxyphenyl)propanoic acid.

Molecular Properties

Compound Namemethyl 3-(4-phenylmethoxyphenyl)propanoate;3-(4-phenylmethoxyphenyl)propanoic acid
PubChem CID161360857
Molecular FormulaC33H34O6
Molecular Weight526.63 g/mol
Exact Mass526.24
IUPAC Namemethyl 3-(4-phenylmethoxyphenyl)propanoate;3-(4-phenylmethoxyphenyl)propanoic acid
SMILESCOC(=O)CCc1ccc(OCc2ccccc2)cc1.O=C(O)CCc1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C17H18O3.C16H16O3/c1-19-17(18)12-9-14-7-10-16(11-8-14)20-13-15-5-3-2-4-6-15;17-16(18)11-8-13-6-9-15(10-7-13)19-12-14-4-2-1-3-5-14/h2-8,10-11H,9,12-13H2,1H3;1-7,9-10H,8,11-12H2,(H,17,18)
InChIKeyVPDPKLPJGGRJBH-UHFFFAOYSA-N
XLogP6.65
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.63
LogP ≤ 56.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl hypoiodite;methyl 3-(4-phenylmethoxyphenyl)propanoate
CID 142194241
(4-phenylmethoxyphenyl) 3-(4-methoxyphenyl)propanoate
CID 19221107
methyl 3-[4-[(4-aminophenyl)methoxy]phenyl]propanoate
CID 23143251
3-[4-[(4-phenylphenyl)methoxy]phenyl]propanoic acid
CID 51349860
methyl 2-(4-phenylmethoxyphenyl)acetate
CID 2756645
methyl 3-[4-[[4-[(2E)-2-methoxyimino-2-phenylethoxy]phenyl]methoxy]phenyl]propanoate
CID 86695725
methyl 3-[4-[(3-bromophenyl)methoxy]phenyl]propanoate
CID 23136270
methyl 3-(4-hydroxyphenyl)propanoate;methyl 3-[4-(4-phenoxybutoxy)phenyl]propanoate
CID 67685934
1-(4-phenylmethoxyphenyl)pentan-3-one
CID 18798710
6-(4-phenylmethoxyphenyl)hexanoic acid
CID 138486172
3-[methyl-[(4-phenylmethoxyphenyl)methyl]amino]propanoic acid
CID 119134997
acetylene;methoxymethane;methyl 3-phenylpropanoate
CID 142087261

Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-phenylmethoxyphenyl)propanoate;3-(4-phenylmethoxyphenyl)propanoic acid?
The IUPAC name of methyl 3-(4-phenylmethoxyphenyl)propanoate;3-(4-phenylmethoxyphenyl)propanoic acid (CID 161360857) is methyl 3-(4-phenylmethoxyphenyl)propanoate;3-(4-phenylmethoxyphenyl)propanoic acid.
What is the SMILES notation for methyl 3-(4-phenylmethoxyphenyl)propanoate;3-(4-phenylmethoxyphenyl)propanoic acid?
The canonical SMILES for methyl 3-(4-phenylmethoxyphenyl)propanoate;3-(4-phenylmethoxyphenyl)propanoic acid is COC(=O)CCc1ccc(OCc2ccccc2)cc1.O=C(O)CCc1ccc(OCc2ccccc2)cc1.
What is the InChIKey of methyl 3-(4-phenylmethoxyphenyl)propanoate;3-(4-phenylmethoxyphenyl)propanoic acid?
The InChIKey is VPDPKLPJGGRJBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18O3.C16H16O3/c1-19-17(18)12-9-14-7-10-16(11-8-14)20-13-15-5-3-2-4-6-15;17-16(18)11-8-13-6-9-15(10-7-13)19-12-14-4-2-1-3-5-14/h2-8,10-11H,9,12-13H2,1H3;1-7,9-10H,8,11-12H2,(H,17,18).
What are the key properties of methyl 3-(4-phenylmethoxyphenyl)propanoate;3-(4-phenylmethoxyphenyl)propanoic acid?
methyl 3-(4-phenylmethoxyphenyl)propanoate;3-(4-phenylmethoxyphenyl)propanoic acid has a molecular weight of 526.63 g/mol, XLogP of 6.65, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-phenylmethoxyphenyl)propanoate;3-(4-phenylmethoxyphenyl)propanoic acid is sourced from PubChem (CID 161360857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).