methyl 3-[3,5-bis(phenylmethoxy)phenyl]butanoate

C25H26O4 — CID 171372762

IUPACmethyl 3-[3,5-bis(phenylmethoxy)phenyl]butanoate
SMILESCOC(=O)CC(C)c1cc(OCc2ccccc2)cc(OCc2ccccc2)c1
InChIInChI=1S/C25H26O4/c1-19(13-25(26)27-2)22-14-23(28-17-20-9-5-3-6-10-20)16-24(15-22)29-18-21-11-7-4-8-12-21/h3-12,14-16,19H,13,17-18H2,1-2H3
InChIKeyYATSXBDEZRVWLI-UHFFFAOYSA-N
MW390.48 g/mol
LogP5.51
Rot. Bonds9

About methyl 3-[3,5-bis(phenylmethoxy)phenyl]butanoate

methyl 3-[3,5-bis(phenylmethoxy)phenyl]butanoate (PubChem CID 171372762) has the molecular formula C25H26O4 and a molecular weight of 390.48 g/mol. Its IUPAC name is methyl 3-[3,5-bis(phenylmethoxy)phenyl]butanoate.

Molecular Properties

Compound Namemethyl 3-[3,5-bis(phenylmethoxy)phenyl]butanoate
PubChem CID171372762
Molecular FormulaC25H26O4
Molecular Weight390.48 g/mol
Exact Mass390.18
IUPAC Namemethyl 3-[3,5-bis(phenylmethoxy)phenyl]butanoate
SMILESCOC(=O)CC(C)c1cc(OCc2ccccc2)cc(OCc2ccccc2)c1
InChIInChI=1S/C25H26O4/c1-19(13-25(26)27-2)22-14-23(28-17-20-9-5-3-6-10-20)16-24(15-22)29-18-21-11-7-4-8-12-21/h3-12,14-16,19H,13,17-18H2,1-2H3
InChIKeyYATSXBDEZRVWLI-UHFFFAOYSA-N
XLogP5.51
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.48
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-oxo-3-(4-phenylmethoxyphenyl)butanoate
CID 118619469
methyl (3S)-3-(4-phenylmethoxyphenyl)hex-4-ynoate
CID 118619326
methyl (Z,3R)-3-(4-phenylmethoxyphenyl)hex-4-enoate
CID 118619340
methyl 3-(4-phenylmethoxyphenyl)hex-4-enoate
CID 68734059
methyl 2-(4-phenylmethoxyphenyl)acetate
CID 2756645
methyl 3-oxo-3-(4-phenylmethoxyanilino)propanoate
CID 28638020
[(2R)-1-oxo-1-(4-phenylmethoxyanilino)propan-2-yl] (3S)-3-phenylbutanoate
CID 7227844
methyl 3-(4-phenylmethoxyphenyl)-3-(2,2,2-trifluoroacetyl)oxypropanoate
CID 143068532
dimethyl 5-phenylmethoxybenzene-1,3-dicarboxylate
CID 7643390
methyl 2-(4-phenylmethoxyphenoxy)propanoate
CID 13093988
propan-2-yl 2-(4-phenylmethoxyphenyl)acetate
CID 82550165
methyl 3,5-bis[3-(4-phenylmethoxyphenoxy)propoxy]benzoate
CID 54529309

Frequently Asked Questions

What is the IUPAC name of methyl 3-[3,5-bis(phenylmethoxy)phenyl]butanoate?
The IUPAC name of methyl 3-[3,5-bis(phenylmethoxy)phenyl]butanoate (CID 171372762) is methyl 3-[3,5-bis(phenylmethoxy)phenyl]butanoate.
What is the SMILES notation for methyl 3-[3,5-bis(phenylmethoxy)phenyl]butanoate?
The canonical SMILES for methyl 3-[3,5-bis(phenylmethoxy)phenyl]butanoate is COC(=O)CC(C)c1cc(OCc2ccccc2)cc(OCc2ccccc2)c1.
What is the InChIKey of methyl 3-[3,5-bis(phenylmethoxy)phenyl]butanoate?
The InChIKey is YATSXBDEZRVWLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26O4/c1-19(13-25(26)27-2)22-14-23(28-17-20-9-5-3-6-10-20)16-24(15-22)29-18-21-11-7-4-8-12-21/h3-12,14-16,19H,13,17-18H2,1-2H3.
What are the key properties of methyl 3-[3,5-bis(phenylmethoxy)phenyl]butanoate?
methyl 3-[3,5-bis(phenylmethoxy)phenyl]butanoate has a molecular weight of 390.48 g/mol, XLogP of 5.51, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3,5-bis(phenylmethoxy)phenyl]butanoate is sourced from PubChem (CID 171372762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).