ethyl 2-[3-[2-(3-formyl-4,5-diphenylfuran-2-yl)phenyl]phenoxy]acetate

C33H26O5 — CID 20577364

IUPACethyl 2-[3-[2-(3-formyl-4,5-diphenylfuran-2-yl)phenyl]phenoxy]acetate
SMILESCCOC(=O)COc1cccc(-c2ccccc2-c2oc(-c3ccccc3)c(-c3ccccc3)c2C=O)c1
InChIInChI=1S/C33H26O5/c1-2-36-30(35)22-37-26-17-11-16-25(20-26)27-18-9-10-19-28(27)33-29(21-34)31(23-12-5-3-6-13-23)32(38-33)24-14-7-4-8-15-24/h3-21H,2,22H2,1H3
InChIKeyAJTOKSUYXBTLRY-UHFFFAOYSA-N
MW502.57 g/mol
LogP7.70
Rot. Bonds9

About ethyl 2-[3-[2-(3-formyl-4,5-diphenylfuran-2-yl)phenyl]phenoxy]acetate

ethyl 2-[3-[2-(3-formyl-4,5-diphenylfuran-2-yl)phenyl]phenoxy]acetate (PubChem CID 20577364) has the molecular formula C33H26O5 and a molecular weight of 502.57 g/mol. Its IUPAC name is ethyl 2-[3-[2-(3-formyl-4,5-diphenylfuran-2-yl)phenyl]phenoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[3-[2-(3-formyl-4,5-diphenylfuran-2-yl)phenyl]phenoxy]acetate
PubChem CID20577364
Molecular FormulaC33H26O5
Molecular Weight502.57 g/mol
Exact Mass502.18
IUPAC Nameethyl 2-[3-[2-(3-formyl-4,5-diphenylfuran-2-yl)phenyl]phenoxy]acetate
SMILESCCOC(=O)COc1cccc(-c2ccccc2-c2oc(-c3ccccc3)c(-c3ccccc3)c2C=O)c1
InChIInChI=1S/C33H26O5/c1-2-36-30(35)22-37-26-17-11-16-25(20-26)27-18-9-10-19-28(27)33-29(21-34)31(23-12-5-3-6-13-23)32(38-33)24-14-7-4-8-15-24/h3-21H,2,22H2,1H3
InChIKeyAJTOKSUYXBTLRY-UHFFFAOYSA-N
XLogP7.70
TPSA65.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.57
LogP ≤ 57.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[3-[2-[3-(hydroxymethyl)-4,5-diphenylfuran-2-yl]phenyl]phenoxy]acetate;methane
CID 158786173
ethyl 3-(2-bromophenyl)-3-oxopropanoate;2-[3-[2-[3-(hydroxymethyl)-4,5-diphenylfuran-2-yl]phenyl]phenoxy]acetic acid
CID 159392608
ethyl 2-[3-(furan-3-yl)phenoxy]acetate
CID 123534132
2-[3-(2-methylphenyl)phenoxy]acetic acid
CID 39346407
ethyl 2-[3-(1,4-dihydroindeno[2,1-d]pyrazol-3-yl)phenoxy]acetate
CID 18415841
ethyl 2-[3-(4-phenyl-4,5-dihydro-1,3-oxazol-2-yl)phenoxy]acetate
CID 18971687
ethyl 2-[3-[[2-(4,5-diphenyl-1,3-oxazol-2-yl)cyclopenten-1-yl]methyl]phenoxy]acetate
CID 54031249
ethyl 2-[3-[[(1S)-2-(4,5-diphenyl-1,3-oxazol-2-yl)cyclohex-2-en-1-yl]methyl]phenoxy]acetate
CID 15550200
3-(3-ethoxyphenyl)-2-methylbenzoic acid
CID 53226301
ethyl 2-[3-(methylaminomethyl)phenoxy]acetate
CID 60882222
ethyl 2-[3-(2-methylpropoxy)phenoxy]acetate
CID 86689297
ethyl 2-[3-(2-ethoxy-2-oxoethoxy)-5-formylphenoxy]acetate
CID 86184091

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-[2-(3-formyl-4,5-diphenylfuran-2-yl)phenyl]phenoxy]acetate?
The IUPAC name of ethyl 2-[3-[2-(3-formyl-4,5-diphenylfuran-2-yl)phenyl]phenoxy]acetate (CID 20577364) is ethyl 2-[3-[2-(3-formyl-4,5-diphenylfuran-2-yl)phenyl]phenoxy]acetate.
What is the SMILES notation for ethyl 2-[3-[2-(3-formyl-4,5-diphenylfuran-2-yl)phenyl]phenoxy]acetate?
The canonical SMILES for ethyl 2-[3-[2-(3-formyl-4,5-diphenylfuran-2-yl)phenyl]phenoxy]acetate is CCOC(=O)COc1cccc(-c2ccccc2-c2oc(-c3ccccc3)c(-c3ccccc3)c2C=O)c1.
What is the InChIKey of ethyl 2-[3-[2-(3-formyl-4,5-diphenylfuran-2-yl)phenyl]phenoxy]acetate?
The InChIKey is AJTOKSUYXBTLRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H26O5/c1-2-36-30(35)22-37-26-17-11-16-25(20-26)27-18-9-10-19-28(27)33-29(21-34)31(23-12-5-3-6-13-23)32(38-33)24-14-7-4-8-15-24/h3-21H,2,22H2,1H3.
What are the key properties of ethyl 2-[3-[2-(3-formyl-4,5-diphenylfuran-2-yl)phenyl]phenoxy]acetate?
ethyl 2-[3-[2-(3-formyl-4,5-diphenylfuran-2-yl)phenyl]phenoxy]acetate has a molecular weight of 502.57 g/mol, XLogP of 7.70, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-[2-(3-formyl-4,5-diphenylfuran-2-yl)phenyl]phenoxy]acetate is sourced from PubChem (CID 20577364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).