benzyl 4-[2-(2,3-dimethylphenoxy)acetyl]oxybenzoate

C24H22O5 — CID 19180126

IUPACbenzyl 4-[2-(2,3-dimethylphenoxy)acetyl]oxybenzoate
SMILESCc1cccc(OCC(=O)Oc2ccc(C(=O)OCc3ccccc3)cc2)c1C
InChIInChI=1S/C24H22O5/c1-17-7-6-10-22(18(17)2)27-16-23(25)29-21-13-11-20(12-14-21)24(26)28-15-19-8-4-3-5-9-19/h3-14H,15-16H2,1-2H3
InChIKeyYNUOZDXYXAPNFX-UHFFFAOYSA-N
MW390.44 g/mol
LogP4.64
Rot. Bonds7

About benzyl 4-[2-(2,3-dimethylphenoxy)acetyl]oxybenzoate

benzyl 4-[2-(2,3-dimethylphenoxy)acetyl]oxybenzoate (PubChem CID 19180126) has the molecular formula C24H22O5 and a molecular weight of 390.44 g/mol. Its IUPAC name is benzyl 4-[2-(2,3-dimethylphenoxy)acetyl]oxybenzoate.

Molecular Properties

Compound Namebenzyl 4-[2-(2,3-dimethylphenoxy)acetyl]oxybenzoate
PubChem CID19180126
Molecular FormulaC24H22O5
Molecular Weight390.44 g/mol
Exact Mass390.15
IUPAC Namebenzyl 4-[2-(2,3-dimethylphenoxy)acetyl]oxybenzoate
SMILESCc1cccc(OCC(=O)Oc2ccc(C(=O)OCc3ccccc3)cc2)c1C
InChIInChI=1S/C24H22O5/c1-17-7-6-10-22(18(17)2)27-16-23(25)29-21-13-11-20(12-14-21)24(26)28-15-19-8-4-3-5-9-19/h3-14H,15-16H2,1-2H3
InChIKeyYNUOZDXYXAPNFX-UHFFFAOYSA-N
XLogP4.64
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.44
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

benzyl 4-[2-(4-ethylphenoxy)acetyl]oxybenzoate
CID 19179629
benzyl 4-[2-(4-methoxyphenoxy)acetyl]oxybenzoate
CID 19179593
benzyl 4-acetyloxybenzoate
CID 734064
[4-[(4-methoxyphenyl)carbamoyl]phenyl] 2-(2,3-dimethylphenoxy)acetate
CID 19180132
2-phenylethyl 4-[2-(2-propan-2-ylphenoxy)acetyl]oxybenzoate
CID 17143079
[4-[4-[2-(2-methylphenoxy)acetyl]oxyphenyl]phenyl] 2-(2-methylphenoxy)acetate
CID 2180640
benzyl 4-tridecanoyloxybenzoate
CID 22002898
benzyl 4-(12-bromododecanoyloxy)benzoate
CID 139781199
(4-phenylmethoxycarbonylphenyl) 4-phenylbenzoate
CID 19181931
5,6,7,8-tetrahydronaphthalen-2-yl 2-(2,3-dimethylphenoxy)acetate
CID 110493676
benzyl benzoate
CID 2345
benzyl 4-methoxy-3-(2-methoxy-2-oxoethoxy)benzoate
CID 52644904

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[2-(2,3-dimethylphenoxy)acetyl]oxybenzoate?
The IUPAC name of benzyl 4-[2-(2,3-dimethylphenoxy)acetyl]oxybenzoate (CID 19180126) is benzyl 4-[2-(2,3-dimethylphenoxy)acetyl]oxybenzoate.
What is the SMILES notation for benzyl 4-[2-(2,3-dimethylphenoxy)acetyl]oxybenzoate?
The canonical SMILES for benzyl 4-[2-(2,3-dimethylphenoxy)acetyl]oxybenzoate is Cc1cccc(OCC(=O)Oc2ccc(C(=O)OCc3ccccc3)cc2)c1C.
What is the InChIKey of benzyl 4-[2-(2,3-dimethylphenoxy)acetyl]oxybenzoate?
The InChIKey is YNUOZDXYXAPNFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22O5/c1-17-7-6-10-22(18(17)2)27-16-23(25)29-21-13-11-20(12-14-21)24(26)28-15-19-8-4-3-5-9-19/h3-14H,15-16H2,1-2H3.
What are the key properties of benzyl 4-[2-(2,3-dimethylphenoxy)acetyl]oxybenzoate?
benzyl 4-[2-(2,3-dimethylphenoxy)acetyl]oxybenzoate has a molecular weight of 390.44 g/mol, XLogP of 4.64, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[2-(2,3-dimethylphenoxy)acetyl]oxybenzoate is sourced from PubChem (CID 19180126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).