ethyl 5-(3-methoxybenzoyl)oxy-2-phenylbenzo[g][1]benzofuran-3-carboxylate

C29H22O6 — CID 4677422

IUPACethyl 5-(3-methoxybenzoyl)oxy-2-phenylbenzo[g][1]benzofuran-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccccc2)oc2c1cc(OC(=O)c1cccc(OC)c1)c1ccccc12
InChIInChI=1S/C29H22O6/c1-3-33-29(31)25-23-17-24(34-28(30)19-12-9-13-20(16-19)32-2)21-14-7-8-15-22(21)27(23)35-26(25)18-10-5-4-6-11-18/h4-17H,3H2,1-2H3
InChIKeyQWBNQHQHPOQZPS-UHFFFAOYSA-N
MW466.49 g/mol
LogP6.66
Rot. Bonds6

About ethyl 5-(3-methoxybenzoyl)oxy-2-phenylbenzo[g][1]benzofuran-3-carboxylate

ethyl 5-(3-methoxybenzoyl)oxy-2-phenylbenzo[g][1]benzofuran-3-carboxylate (PubChem CID 4677422) has the molecular formula C29H22O6 and a molecular weight of 466.49 g/mol. Its IUPAC name is ethyl 5-(3-methoxybenzoyl)oxy-2-phenylbenzo[g][1]benzofuran-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-(3-methoxybenzoyl)oxy-2-phenylbenzo[g][1]benzofuran-3-carboxylate
PubChem CID4677422
Molecular FormulaC29H22O6
Molecular Weight466.49 g/mol
Exact Mass466.14
IUPAC Nameethyl 5-(3-methoxybenzoyl)oxy-2-phenylbenzo[g][1]benzofuran-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccccc2)oc2c1cc(OC(=O)c1cccc(OC)c1)c1ccccc12
InChIInChI=1S/C29H22O6/c1-3-33-29(31)25-23-17-24(34-28(30)19-12-9-13-20(16-19)32-2)21-14-7-8-15-22(21)27(23)35-26(25)18-10-5-4-6-11-18/h4-17H,3H2,1-2H3
InChIKeyQWBNQHQHPOQZPS-UHFFFAOYSA-N
XLogP6.66
TPSA74.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.49
LogP ≤ 56.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 5-(2-bromobenzoyl)oxy-2-phenylbenzo[g][1]benzofuran-3-carboxylate
CID 4997487
ethyl 5-hydroxy-2-phenylbenzo[g][1]benzofuran-3-carboxylate
CID 869250
(6,8-dichloro-4-oxo-2-phenylchromen-3-yl) 3-methoxybenzoate
CID 21001633
ethyl 2-anilino-4-(3-methoxybenzoyl)oxythiophene-3-carboxylate
CID 2386061
ethyl 5-(benzenesulfonamido)-2-phenylbenzo[g][1]benzofuran-3-carboxylate
CID 1490255
(3-methoxyphenyl)-(2-phenyl-1-benzofuran-3-yl)methanone
CID 21435338
(2-ethoxyphenyl) 3-methoxybenzoate
CID 19184767
1-(7-methoxy-2-phenyl-1-benzofuran-3-yl)ethanone
CID 154175742
ethyl 2-methoxy-4,5-diphenylfuran-3-carboxylate
CID 11056368
ethyl 5-hydroxy-2-methylbenzo[g][1]benzofuran-3-carboxylate
CID 678599
(3,4,8-trimethyl-2-oxochromen-7-yl) 3-methoxybenzoate
CID 906880
ethyl 5-hydroxy-2-phenyl-7-[3-(trifluoromethyl)phenyl]-1-benzofuran-3-carboxylate
CID 2715995

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(3-methoxybenzoyl)oxy-2-phenylbenzo[g][1]benzofuran-3-carboxylate?
The IUPAC name of ethyl 5-(3-methoxybenzoyl)oxy-2-phenylbenzo[g][1]benzofuran-3-carboxylate (CID 4677422) is ethyl 5-(3-methoxybenzoyl)oxy-2-phenylbenzo[g][1]benzofuran-3-carboxylate.
What is the SMILES notation for ethyl 5-(3-methoxybenzoyl)oxy-2-phenylbenzo[g][1]benzofuran-3-carboxylate?
The canonical SMILES for ethyl 5-(3-methoxybenzoyl)oxy-2-phenylbenzo[g][1]benzofuran-3-carboxylate is CCOC(=O)c1c(-c2ccccc2)oc2c1cc(OC(=O)c1cccc(OC)c1)c1ccccc12.
What is the InChIKey of ethyl 5-(3-methoxybenzoyl)oxy-2-phenylbenzo[g][1]benzofuran-3-carboxylate?
The InChIKey is QWBNQHQHPOQZPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22O6/c1-3-33-29(31)25-23-17-24(34-28(30)19-12-9-13-20(16-19)32-2)21-14-7-8-15-22(21)27(23)35-26(25)18-10-5-4-6-11-18/h4-17H,3H2,1-2H3.
What are the key properties of ethyl 5-(3-methoxybenzoyl)oxy-2-phenylbenzo[g][1]benzofuran-3-carboxylate?
ethyl 5-(3-methoxybenzoyl)oxy-2-phenylbenzo[g][1]benzofuran-3-carboxylate has a molecular weight of 466.49 g/mol, XLogP of 6.66, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(3-methoxybenzoyl)oxy-2-phenylbenzo[g][1]benzofuran-3-carboxylate is sourced from PubChem (CID 4677422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).