[3-(2-phenylethoxycarbonyl)phenyl] 2-methylbenzoate

C23H20O4 — CID 17162216

IUPAC[3-(2-phenylethoxycarbonyl)phenyl] 2-methylbenzoate
SMILESCc1ccccc1C(=O)Oc1cccc(C(=O)OCCc2ccccc2)c1
InChIInChI=1S/C23H20O4/c1-17-8-5-6-13-21(17)23(25)27-20-12-7-11-19(16-20)22(24)26-15-14-18-9-3-2-4-10-18/h2-13,16H,14-15H2,1H3
InChIKeyUYRPNMKSQYPKSA-UHFFFAOYSA-N
MW360.41 g/mol
LogP4.61
Rot. Bonds6

About [3-(2-phenylethoxycarbonyl)phenyl] 2-methylbenzoate

[3-(2-phenylethoxycarbonyl)phenyl] 2-methylbenzoate (PubChem CID 17162216) has the molecular formula C23H20O4 and a molecular weight of 360.41 g/mol. Its IUPAC name is [3-(2-phenylethoxycarbonyl)phenyl] 2-methylbenzoate.

Molecular Properties

Compound Name[3-(2-phenylethoxycarbonyl)phenyl] 2-methylbenzoate
PubChem CID17162216
Molecular FormulaC23H20O4
Molecular Weight360.41 g/mol
Exact Mass360.14
IUPAC Name[3-(2-phenylethoxycarbonyl)phenyl] 2-methylbenzoate
SMILESCc1ccccc1C(=O)Oc1cccc(C(=O)OCCc2ccccc2)c1
InChIInChI=1S/C23H20O4/c1-17-8-5-6-13-21(17)23(25)27-20-12-7-11-19(16-20)22(24)26-15-14-18-9-3-2-4-10-18/h2-13,16H,14-15H2,1H3
InChIKeyUYRPNMKSQYPKSA-UHFFFAOYSA-N
XLogP4.61
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.41
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[3-(2-phenylethoxycarbonyl)phenyl] 2-ethoxybenzoate
CID 17162277
[3-(2-phenylethoxycarbonyl)phenyl] 3-(2-phenoxyethoxy)benzoate
CID 17162297
2-phenylethyl 3-[4-(2-phenylethoxy)benzoyl]oxybenzoate
CID 17162299
[3-(2-phenylethoxycarbonyl)phenyl] 5-bromo-2-methoxybenzoate
CID 17162331
[3-(3-phenylpropoxycarbonyl)phenyl] 2-ethoxybenzoate
CID 17161444
2-phenylethyl 3-[2-(3,4-dimethylphenoxy)acetyl]oxybenzoate
CID 17162272
[3-(2-phenylethoxycarbonyl)phenyl] 5-bromo-2-ethoxybenzoate
CID 17162315
3-phenylpropyl 3-(4-methylbenzoyl)oxybenzoate
CID 17161412
[3-(3-phenylpropoxycarbonyl)phenyl] 2-(2-phenoxyethoxy)benzoate
CID 17161462
[3-(2-phenoxyethoxycarbonyl)phenyl] 2-fluorobenzoate
CID 17161865
[3-(2-phenylethoxycarbonyl)phenyl] 3-bromo-4-propoxybenzoate
CID 17162308
(3-propoxycarbonylphenyl) 2-chlorobenzoate
CID 17169617

Frequently Asked Questions

What is the IUPAC name of [3-(2-phenylethoxycarbonyl)phenyl] 2-methylbenzoate?
The IUPAC name of [3-(2-phenylethoxycarbonyl)phenyl] 2-methylbenzoate (CID 17162216) is [3-(2-phenylethoxycarbonyl)phenyl] 2-methylbenzoate.
What is the SMILES notation for [3-(2-phenylethoxycarbonyl)phenyl] 2-methylbenzoate?
The canonical SMILES for [3-(2-phenylethoxycarbonyl)phenyl] 2-methylbenzoate is Cc1ccccc1C(=O)Oc1cccc(C(=O)OCCc2ccccc2)c1.
What is the InChIKey of [3-(2-phenylethoxycarbonyl)phenyl] 2-methylbenzoate?
The InChIKey is UYRPNMKSQYPKSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20O4/c1-17-8-5-6-13-21(17)23(25)27-20-12-7-11-19(16-20)22(24)26-15-14-18-9-3-2-4-10-18/h2-13,16H,14-15H2,1H3.
What are the key properties of [3-(2-phenylethoxycarbonyl)phenyl] 2-methylbenzoate?
[3-(2-phenylethoxycarbonyl)phenyl] 2-methylbenzoate has a molecular weight of 360.41 g/mol, XLogP of 4.61, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-phenylethoxycarbonyl)phenyl] 2-methylbenzoate is sourced from PubChem (CID 17162216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).