ethyl 3-(2-phenyloxan-4-yl)benzoate

C20H22O3 — CID 134942481

IUPACethyl 3-(2-phenyloxan-4-yl)benzoate
SMILESCCOC(=O)c1cccc(C2CCOC(c3ccccc3)C2)c1
InChIInChI=1S/C20H22O3/c1-2-22-20(21)18-10-6-9-16(13-18)17-11-12-23-19(14-17)15-7-4-3-5-8-15/h3-10,13,17,19H,2,11-12,14H2,1H3
InChIKeyMEBWIZJXRZEMAM-UHFFFAOYSA-N
MW310.39 g/mol
LogP4.50
Rot. Bonds4

About ethyl 3-(2-phenyloxan-4-yl)benzoate

ethyl 3-(2-phenyloxan-4-yl)benzoate (PubChem CID 134942481) has the molecular formula C20H22O3 and a molecular weight of 310.39 g/mol. Its IUPAC name is ethyl 3-(2-phenyloxan-4-yl)benzoate.

Molecular Properties

Compound Nameethyl 3-(2-phenyloxan-4-yl)benzoate
PubChem CID134942481
Molecular FormulaC20H22O3
Molecular Weight310.39 g/mol
Exact Mass310.16
IUPAC Nameethyl 3-(2-phenyloxan-4-yl)benzoate
SMILESCCOC(=O)c1cccc(C2CCOC(c3ccccc3)C2)c1
InChIInChI=1S/C20H22O3/c1-2-22-20(21)18-10-6-9-16(13-18)17-11-12-23-19(14-17)15-7-4-3-5-8-15/h3-10,13,17,19H,2,11-12,14H2,1H3
InChIKeyMEBWIZJXRZEMAM-UHFFFAOYSA-N
XLogP4.50
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.39
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 3-(1-methylpiperidin-4-yl)benzoate
CID 116988913
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ethyl 3-[(1S,4S)-4-hydroxycyclopent-2-en-1-yl]benzoate
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ethyl 3-(1,3-dioxolan-2-ylmethyl)benzoate
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ethyl 3-[[(2R)-oxolane-2-carbonyl]amino]benzoate
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ethyl 4-(oxiran-2-yl)benzoate
CID 22123819
3-O-(4-tert-butylcyclohexyl) 1-O-ethyl benzene-1,3-dicarboxylate
CID 91732085
CID 158970570
CID 158970570
bicyclo[3.1.0]hexa-1(6),2,4-triene;ethyl benzoate
CID 67172925
ethyl 3-(cyclopentanecarbonyl)benzoate
CID 24724160
ethyl 3-[(3R,4R)-3-methylpiperidin-1-ium-4-yl]benzoate chloride
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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2-phenyloxan-4-yl)benzoate?
The IUPAC name of ethyl 3-(2-phenyloxan-4-yl)benzoate (CID 134942481) is ethyl 3-(2-phenyloxan-4-yl)benzoate.
What is the SMILES notation for ethyl 3-(2-phenyloxan-4-yl)benzoate?
The canonical SMILES for ethyl 3-(2-phenyloxan-4-yl)benzoate is CCOC(=O)c1cccc(C2CCOC(c3ccccc3)C2)c1.
What is the InChIKey of ethyl 3-(2-phenyloxan-4-yl)benzoate?
The InChIKey is MEBWIZJXRZEMAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22O3/c1-2-22-20(21)18-10-6-9-16(13-18)17-11-12-23-19(14-17)15-7-4-3-5-8-15/h3-10,13,17,19H,2,11-12,14H2,1H3.
What are the key properties of ethyl 3-(2-phenyloxan-4-yl)benzoate?
ethyl 3-(2-phenyloxan-4-yl)benzoate has a molecular weight of 310.39 g/mol, XLogP of 4.50, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2-phenyloxan-4-yl)benzoate is sourced from PubChem (CID 134942481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).