benzyl 2-[[6-(3-phenoxypropyl)-2-(2-phenylethyl)-2,3-dihydro-1-benzofuran-5-yl]oxy]acetate

C34H34O5 — CID 19908810

IUPACbenzyl 2-[[6-(3-phenoxypropyl)-2-(2-phenylethyl)-2,3-dihydro-1-benzofuran-5-yl]oxy]acetate
SMILESO=C(COc1cc2c(cc1CCCOc1ccccc1)OC(CCc1ccccc1)C2)OCc1ccccc1
InChIInChI=1S/C34H34O5/c35-34(38-24-27-13-6-2-7-14-27)25-37-32-23-29-21-31(19-18-26-11-4-1-5-12-26)39-33(29)22-28(32)15-10-20-36-30-16-8-3-9-17-30/h1-9,11-14,16-17,22-23,31H,10,15,18-21,24-25H2
InChIKeySWWODDLGGRLTPP-UHFFFAOYSA-N
MW522.64 g/mol
LogP6.76
Rot. Bonds13

About benzyl 2-[[6-(3-phenoxypropyl)-2-(2-phenylethyl)-2,3-dihydro-1-benzofuran-5-yl]oxy]acetate

benzyl 2-[[6-(3-phenoxypropyl)-2-(2-phenylethyl)-2,3-dihydro-1-benzofuran-5-yl]oxy]acetate (PubChem CID 19908810) has the molecular formula C34H34O5 and a molecular weight of 522.64 g/mol. Its IUPAC name is benzyl 2-[[6-(3-phenoxypropyl)-2-(2-phenylethyl)-2,3-dihydro-1-benzofuran-5-yl]oxy]acetate.

Molecular Properties

Compound Namebenzyl 2-[[6-(3-phenoxypropyl)-2-(2-phenylethyl)-2,3-dihydro-1-benzofuran-5-yl]oxy]acetate
PubChem CID19908810
Molecular FormulaC34H34O5
Molecular Weight522.64 g/mol
Exact Mass522.24
IUPAC Namebenzyl 2-[[6-(3-phenoxypropyl)-2-(2-phenylethyl)-2,3-dihydro-1-benzofuran-5-yl]oxy]acetate
SMILESO=C(COc1cc2c(cc1CCCOc1ccccc1)OC(CCc1ccccc1)C2)OCc1ccccc1
InChIInChI=1S/C34H34O5/c35-34(38-24-27-13-6-2-7-14-27)25-37-32-23-29-21-31(19-18-26-11-4-1-5-12-26)39-33(29)22-28(32)15-10-20-36-30-16-8-3-9-17-30/h1-9,11-14,16-17,22-23,31H,10,15,18-21,24-25H2
InChIKeySWWODDLGGRLTPP-UHFFFAOYSA-N
XLogP6.76
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.64
LogP ≤ 56.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzyl 2-[[6-(3-phenoxypropyl)-2-(2-phenylethyl)-2,3-dihydro-1-benzofuran-5-yl]oxy]acetate?
The IUPAC name of benzyl 2-[[6-(3-phenoxypropyl)-2-(2-phenylethyl)-2,3-dihydro-1-benzofuran-5-yl]oxy]acetate (CID 19908810) is benzyl 2-[[6-(3-phenoxypropyl)-2-(2-phenylethyl)-2,3-dihydro-1-benzofuran-5-yl]oxy]acetate.
What is the SMILES notation for benzyl 2-[[6-(3-phenoxypropyl)-2-(2-phenylethyl)-2,3-dihydro-1-benzofuran-5-yl]oxy]acetate?
The canonical SMILES for benzyl 2-[[6-(3-phenoxypropyl)-2-(2-phenylethyl)-2,3-dihydro-1-benzofuran-5-yl]oxy]acetate is O=C(COc1cc2c(cc1CCCOc1ccccc1)OC(CCc1ccccc1)C2)OCc1ccccc1.
What is the InChIKey of benzyl 2-[[6-(3-phenoxypropyl)-2-(2-phenylethyl)-2,3-dihydro-1-benzofuran-5-yl]oxy]acetate?
The InChIKey is SWWODDLGGRLTPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34O5/c35-34(38-24-27-13-6-2-7-14-27)25-37-32-23-29-21-31(19-18-26-11-4-1-5-12-26)39-33(29)22-28(32)15-10-20-36-30-16-8-3-9-17-30/h1-9,11-14,16-17,22-23,31H,10,15,18-21,24-25H2.
What are the key properties of benzyl 2-[[6-(3-phenoxypropyl)-2-(2-phenylethyl)-2,3-dihydro-1-benzofuran-5-yl]oxy]acetate?
benzyl 2-[[6-(3-phenoxypropyl)-2-(2-phenylethyl)-2,3-dihydro-1-benzofuran-5-yl]oxy]acetate has a molecular weight of 522.64 g/mol, XLogP of 6.76, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[[6-(3-phenoxypropyl)-2-(2-phenylethyl)-2,3-dihydro-1-benzofuran-5-yl]oxy]acetate is sourced from PubChem (CID 19908810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).