benzyl 3-[3,4-bis(phenylmethoxy)phenyl]-2-propanoyloxypropanoate

C33H32O6 — CID 123604883

IUPACbenzyl 3-[3,4-bis(phenylmethoxy)phenyl]-2-propanoyloxypropanoate
SMILESCCC(=O)OC(Cc1ccc(OCc2ccccc2)c(OCc2ccccc2)c1)C(=O)OCc1ccccc1
InChIInChI=1S/C33H32O6/c1-2-32(34)39-31(33(35)38-24-27-16-10-5-11-17-27)21-28-18-19-29(36-22-25-12-6-3-7-13-25)30(20-28)37-23-26-14-8-4-9-15-26/h3-20,31H,2,21-24H2,1H3
InChIKeyZKFCENHXBWRNTN-UHFFFAOYSA-N
MW524.61 g/mol
LogP6.45
Rot. Bonds13

About benzyl 3-[3,4-bis(phenylmethoxy)phenyl]-2-propanoyloxypropanoate

benzyl 3-[3,4-bis(phenylmethoxy)phenyl]-2-propanoyloxypropanoate (PubChem CID 123604883) has the molecular formula C33H32O6 and a molecular weight of 524.61 g/mol. Its IUPAC name is benzyl 3-[3,4-bis(phenylmethoxy)phenyl]-2-propanoyloxypropanoate.

Molecular Properties

Compound Namebenzyl 3-[3,4-bis(phenylmethoxy)phenyl]-2-propanoyloxypropanoate
PubChem CID123604883
Molecular FormulaC33H32O6
Molecular Weight524.61 g/mol
Exact Mass524.22
IUPAC Namebenzyl 3-[3,4-bis(phenylmethoxy)phenyl]-2-propanoyloxypropanoate
SMILESCCC(=O)OC(Cc1ccc(OCc2ccccc2)c(OCc2ccccc2)c1)C(=O)OCc1ccccc1
InChIInChI=1S/C33H32O6/c1-2-32(34)39-31(33(35)38-24-27-16-10-5-11-17-27)21-28-18-19-29(36-22-25-12-6-3-7-13-25)30(20-28)37-23-26-14-8-4-9-15-26/h3-20,31H,2,21-24H2,1H3
InChIKeyZKFCENHXBWRNTN-UHFFFAOYSA-N
XLogP6.45
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.61
LogP ≤ 56.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

benzyl 3-[3,4-bis(phenylmethoxy)phenyl]-2-hydroxypropanoate
CID 23238101
benzyl (2S)-2-acetyloxy-3-(3,4-diacetyloxyphenyl)propanoate
CID 141329588
benzyl (2R)-3-naphthalen-2-yl-2-(2-naphthalen-2-ylacetyl)oxypropanoate
CID 153297044
[3,4-bis(phenylmethoxy)phenyl] propanoate
CID 154459368
benzyl (2S)-3-[3,4-bis(phenylmethoxy)phenyl]-2-[(2-hydroxy-2-methylpropanoyl)amino]propanoate
CID 165117045
benzyl 3-[3,4-bis(phenylmethoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 18627050
ethyl 2-amino-3-(4-methyl-3-phenylmethoxyphenyl)propanoate
CID 144719358
2-[(4-methoxy-3-phenylmethoxyphenyl)methyl]butanoic acid
CID 175151387
2-amino-3-[3,4-bis(phenylmethoxy)phenyl]propan-1-ol;hydrochloride
CID 170893088
3-[3,4-bis(phenylmethoxy)phenyl]-2-(dibenzylamino)propanoic acid
CID 146659614
(2R)-1-[3,4-bis(phenylmethoxy)phenyl]-2-bromobutan-1-one
CID 93481400
3-chloro-4-(3-methoxy-4-phenylmethoxyphenyl)butan-2-one
CID 82185007

Frequently Asked Questions

What is the IUPAC name of benzyl 3-[3,4-bis(phenylmethoxy)phenyl]-2-propanoyloxypropanoate?
The IUPAC name of benzyl 3-[3,4-bis(phenylmethoxy)phenyl]-2-propanoyloxypropanoate (CID 123604883) is benzyl 3-[3,4-bis(phenylmethoxy)phenyl]-2-propanoyloxypropanoate.
What is the SMILES notation for benzyl 3-[3,4-bis(phenylmethoxy)phenyl]-2-propanoyloxypropanoate?
The canonical SMILES for benzyl 3-[3,4-bis(phenylmethoxy)phenyl]-2-propanoyloxypropanoate is CCC(=O)OC(Cc1ccc(OCc2ccccc2)c(OCc2ccccc2)c1)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 3-[3,4-bis(phenylmethoxy)phenyl]-2-propanoyloxypropanoate?
The InChIKey is ZKFCENHXBWRNTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32O6/c1-2-32(34)39-31(33(35)38-24-27-16-10-5-11-17-27)21-28-18-19-29(36-22-25-12-6-3-7-13-25)30(20-28)37-23-26-14-8-4-9-15-26/h3-20,31H,2,21-24H2,1H3.
What are the key properties of benzyl 3-[3,4-bis(phenylmethoxy)phenyl]-2-propanoyloxypropanoate?
benzyl 3-[3,4-bis(phenylmethoxy)phenyl]-2-propanoyloxypropanoate has a molecular weight of 524.61 g/mol, XLogP of 6.45, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-[3,4-bis(phenylmethoxy)phenyl]-2-propanoyloxypropanoate is sourced from PubChem (CID 123604883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).