phenyl 3-(3-butoxycarbonyloxyphenyl)propanoate

C20H22O5 — CID 174801424

IUPACphenyl 3-(3-butoxycarbonyloxyphenyl)propanoate
SMILESCCCCOC(=O)Oc1cccc(CCC(=O)Oc2ccccc2)c1
InChIInChI=1S/C20H22O5/c1-2-3-14-23-20(22)25-18-11-7-8-16(15-18)12-13-19(21)24-17-9-5-4-6-10-17/h4-11,15H,2-3,12-14H2,1H3
InChIKeyPTGLKBVRSBEBOM-UHFFFAOYSA-N
MW342.39 g/mol
LogP4.54
Rot. Bonds8

About phenyl 3-(3-butoxycarbonyloxyphenyl)propanoate

phenyl 3-(3-butoxycarbonyloxyphenyl)propanoate (PubChem CID 174801424) has the molecular formula C20H22O5 and a molecular weight of 342.39 g/mol. Its IUPAC name is phenyl 3-(3-butoxycarbonyloxyphenyl)propanoate.

Molecular Properties

Compound Namephenyl 3-(3-butoxycarbonyloxyphenyl)propanoate
PubChem CID174801424
Molecular FormulaC20H22O5
Molecular Weight342.39 g/mol
Exact Mass342.15
IUPAC Namephenyl 3-(3-butoxycarbonyloxyphenyl)propanoate
SMILESCCCCOC(=O)Oc1cccc(CCC(=O)Oc2ccccc2)c1
InChIInChI=1S/C20H22O5/c1-2-3-14-23-20(22)25-18-11-7-8-16(15-18)12-13-19(21)24-17-9-5-4-6-10-17/h4-11,15H,2-3,12-14H2,1H3
InChIKeyPTGLKBVRSBEBOM-UHFFFAOYSA-N
XLogP4.54
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.39
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(4-butylphenyl) 4-phenylbutyl carbonate
CID 118690278
(4-pentylphenyl) 5-phenylpentyl carbonate
CID 118690324
[3-(2-amino-2-methylpropyl)phenyl] 3-phenylpropanoate
CID 91017548
(3-pentylphenyl) octanoate;hydrobromide
CID 174977807
1-O-decyl 10-O-(3-ethylphenyl) decanedioate
CID 91711606
CID 70464798
CID 70464798
[3-(hydroxymethyl)phenyl] pentanoate
CID 156905609
methyl 3-(3-hexoxyphenyl)propanoate;3-phenylpropanoic acid
CID 175110743
(4-methylphenyl) 3-(3-methoxyphenyl)propanoate
CID 78829897
(3-ethylphenyl) nonanoate
CID 91711448
6-O-phenyl 1-O-undecyl hexanedioate
CID 91713633
butyl 2-(3-phenoxyphenyl)acetate
CID 22123808

Frequently Asked Questions

What is the IUPAC name of phenyl 3-(3-butoxycarbonyloxyphenyl)propanoate?
The IUPAC name of phenyl 3-(3-butoxycarbonyloxyphenyl)propanoate (CID 174801424) is phenyl 3-(3-butoxycarbonyloxyphenyl)propanoate.
What is the SMILES notation for phenyl 3-(3-butoxycarbonyloxyphenyl)propanoate?
The canonical SMILES for phenyl 3-(3-butoxycarbonyloxyphenyl)propanoate is CCCCOC(=O)Oc1cccc(CCC(=O)Oc2ccccc2)c1.
What is the InChIKey of phenyl 3-(3-butoxycarbonyloxyphenyl)propanoate?
The InChIKey is PTGLKBVRSBEBOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22O5/c1-2-3-14-23-20(22)25-18-11-7-8-16(15-18)12-13-19(21)24-17-9-5-4-6-10-17/h4-11,15H,2-3,12-14H2,1H3.
What are the key properties of phenyl 3-(3-butoxycarbonyloxyphenyl)propanoate?
phenyl 3-(3-butoxycarbonyloxyphenyl)propanoate has a molecular weight of 342.39 g/mol, XLogP of 4.54, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 3-(3-butoxycarbonyloxyphenyl)propanoate is sourced from PubChem (CID 174801424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).