benzyl 3-(1-acetyloxyethyl)-4-phenylbenzoate

C24H22O4 — CID 151499704

IUPACbenzyl 3-(1-acetyloxyethyl)-4-phenylbenzoate
SMILESCC(=O)OC(C)c1cc(C(=O)OCc2ccccc2)ccc1-c1ccccc1
InChIInChI=1S/C24H22O4/c1-17(28-18(2)25)23-15-21(13-14-22(23)20-11-7-4-8-12-20)24(26)27-16-19-9-5-3-6-10-19/h3-15,17H,16H2,1-2H3
InChIKeyPQDVNONTJAIWFM-UHFFFAOYSA-N
MW374.44 g/mol
LogP5.33
Rot. Bonds6

About benzyl 3-(1-acetyloxyethyl)-4-phenylbenzoate

benzyl 3-(1-acetyloxyethyl)-4-phenylbenzoate (PubChem CID 151499704) has the molecular formula C24H22O4 and a molecular weight of 374.44 g/mol. Its IUPAC name is benzyl 3-(1-acetyloxyethyl)-4-phenylbenzoate.

Molecular Properties

Compound Namebenzyl 3-(1-acetyloxyethyl)-4-phenylbenzoate
PubChem CID151499704
Molecular FormulaC24H22O4
Molecular Weight374.44 g/mol
Exact Mass374.15
IUPAC Namebenzyl 3-(1-acetyloxyethyl)-4-phenylbenzoate
SMILESCC(=O)OC(C)c1cc(C(=O)OCc2ccccc2)ccc1-c1ccccc1
InChIInChI=1S/C24H22O4/c1-17(28-18(2)25)23-15-21(13-14-22(23)20-11-7-4-8-12-20)24(26)27-16-19-9-5-3-6-10-19/h3-15,17H,16H2,1-2H3
InChIKeyPQDVNONTJAIWFM-UHFFFAOYSA-N
XLogP5.33
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.44
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl acetate;benzyl benzoate
CID 158805672
benzyl 4-acetylbenzoate
CID 590101
benzyl 4-acetyloxybenzoate
CID 734064
(4-phenylphenyl)methyl 3,4-dimethylbenzoate
CID 7794291
benzyl 3-acetyloxybenzoate
CID 11334719
benzyl benzoate
CID 2345
benzyl 4-propan-2-yloxybenzoate
CID 70079883
4-O-benzyl 1-O-methyl benzene-1,4-dicarboxylate
CID 595908
[(2S)-1-oxo-1-[(2S)-1-oxo-1-[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]oxypropan-2-yl]oxypropan-2-yl] (2S)-2-acetyloxypropanoate
CID 126688929
[1-oxo-1-[1-oxo-1-[1-oxo-1-(1-oxo-1-phenylmethoxypropan-2-yl)oxypropan-2-yl]oxypropan-2-yl]oxypropan-2-yl] 2-acetyloxypropanoate
CID 126688958
benzyl 4-[di(propan-2-yl)carbamoyl]benzoate
CID 870695
benzyl 3,5-dimethylbenzoate
CID 54359872

Frequently Asked Questions

What is the IUPAC name of benzyl 3-(1-acetyloxyethyl)-4-phenylbenzoate?
The IUPAC name of benzyl 3-(1-acetyloxyethyl)-4-phenylbenzoate (CID 151499704) is benzyl 3-(1-acetyloxyethyl)-4-phenylbenzoate.
What is the SMILES notation for benzyl 3-(1-acetyloxyethyl)-4-phenylbenzoate?
The canonical SMILES for benzyl 3-(1-acetyloxyethyl)-4-phenylbenzoate is CC(=O)OC(C)c1cc(C(=O)OCc2ccccc2)ccc1-c1ccccc1.
What is the InChIKey of benzyl 3-(1-acetyloxyethyl)-4-phenylbenzoate?
The InChIKey is PQDVNONTJAIWFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22O4/c1-17(28-18(2)25)23-15-21(13-14-22(23)20-11-7-4-8-12-20)24(26)27-16-19-9-5-3-6-10-19/h3-15,17H,16H2,1-2H3.
What are the key properties of benzyl 3-(1-acetyloxyethyl)-4-phenylbenzoate?
benzyl 3-(1-acetyloxyethyl)-4-phenylbenzoate has a molecular weight of 374.44 g/mol, XLogP of 5.33, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-(1-acetyloxyethyl)-4-phenylbenzoate is sourced from PubChem (CID 151499704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).