[2-(3-ethoxy-3-hydroxypropyl)-5-methoxy-1-benzofuran-3-yl]-phenylmethanone

C21H22O5 — CID 123964397

IUPAC[2-(3-ethoxy-3-hydroxypropyl)-5-methoxy-1-benzofuran-3-yl]-phenylmethanone
SMILESCCOC(O)CCc1oc2ccc(OC)cc2c1C(=O)c1ccccc1
InChIInChI=1S/C21H22O5/c1-3-25-19(22)12-11-18-20(21(23)14-7-5-4-6-8-14)16-13-15(24-2)9-10-17(16)26-18/h4-10,13,19,22H,3,11-12H2,1-2H3
InChIKeyBACXOOZVKAAOBF-UHFFFAOYSA-N
MW354.40 g/mol
LogP3.96
Rot. Bonds8

About [2-(3-ethoxy-3-hydroxypropyl)-5-methoxy-1-benzofuran-3-yl]-phenylmethanone

[2-(3-ethoxy-3-hydroxypropyl)-5-methoxy-1-benzofuran-3-yl]-phenylmethanone (PubChem CID 123964397) has the molecular formula C21H22O5 and a molecular weight of 354.40 g/mol. Its IUPAC name is [2-(3-ethoxy-3-hydroxypropyl)-5-methoxy-1-benzofuran-3-yl]-phenylmethanone.

Molecular Properties

Compound Name[2-(3-ethoxy-3-hydroxypropyl)-5-methoxy-1-benzofuran-3-yl]-phenylmethanone
PubChem CID123964397
Molecular FormulaC21H22O5
Molecular Weight354.40 g/mol
Exact Mass354.15
IUPAC Name[2-(3-ethoxy-3-hydroxypropyl)-5-methoxy-1-benzofuran-3-yl]-phenylmethanone
SMILESCCOC(O)CCc1oc2ccc(OC)cc2c1C(=O)c1ccccc1
InChIInChI=1S/C21H22O5/c1-3-25-19(22)12-11-18-20(21(23)14-7-5-4-6-8-14)16-13-15(24-2)9-10-17(16)26-18/h4-10,13,19,22H,3,11-12H2,1-2H3
InChIKeyBACXOOZVKAAOBF-UHFFFAOYSA-N
XLogP3.96
TPSA68.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.40
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(5-methoxy-2-methyl-1-benzofuran-3-yl)-phenylmethanone
CID 900013
(5-amino-2-butyl-1-benzofuran-3-yl)-(4-methoxyphenyl)methanone
CID 70653167
5-methoxy-2-(2-methylpropyl)-1-benzofuran-3-carboxylic acid
CID 131696400
methyl 2-(2-benzoyl-5-methoxy-1-benzofuran-3-yl)butanoate
CID 134238319
5-methoxy-2-(phenylsulfanylmethyl)-1-benzofuran-3-carboxamide
CID 13415652
N-(3-hydroxy-3-phenylpropyl)-5-methoxy-2-methyl-1-benzofuran-3-carboxamide
CID 111471937
(2-butyl-5-nitro-1-benzofuran-3-yl)-[4-(3,3-diethoxypropoxy)phenyl]methanone
CID 71498257
(4-butoxyphenyl)-(2-butyl-5-methyl-1-benzofuran-3-yl)methanone
CID 71263713
3-benzoyl-6-methoxychromen-4-one
CID 747889
5-methoxy-3-propyl-1-benzofuran-2-carboxylic acid
CID 104708339
(5-chloro-2-phenyl-1-benzofuran-3-yl)-(4-methoxyphenyl)methanone
CID 21435398
methyl 2-butyl-3-[4-(3-chloropropoxy)benzoyl]-1-benzofuran-5-carboxylate
CID 141302889

Frequently Asked Questions

What is the IUPAC name of [2-(3-ethoxy-3-hydroxypropyl)-5-methoxy-1-benzofuran-3-yl]-phenylmethanone?
The IUPAC name of [2-(3-ethoxy-3-hydroxypropyl)-5-methoxy-1-benzofuran-3-yl]-phenylmethanone (CID 123964397) is [2-(3-ethoxy-3-hydroxypropyl)-5-methoxy-1-benzofuran-3-yl]-phenylmethanone.
What is the SMILES notation for [2-(3-ethoxy-3-hydroxypropyl)-5-methoxy-1-benzofuran-3-yl]-phenylmethanone?
The canonical SMILES for [2-(3-ethoxy-3-hydroxypropyl)-5-methoxy-1-benzofuran-3-yl]-phenylmethanone is CCOC(O)CCc1oc2ccc(OC)cc2c1C(=O)c1ccccc1.
What is the InChIKey of [2-(3-ethoxy-3-hydroxypropyl)-5-methoxy-1-benzofuran-3-yl]-phenylmethanone?
The InChIKey is BACXOOZVKAAOBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22O5/c1-3-25-19(22)12-11-18-20(21(23)14-7-5-4-6-8-14)16-13-15(24-2)9-10-17(16)26-18/h4-10,13,19,22H,3,11-12H2,1-2H3.
What are the key properties of [2-(3-ethoxy-3-hydroxypropyl)-5-methoxy-1-benzofuran-3-yl]-phenylmethanone?
[2-(3-ethoxy-3-hydroxypropyl)-5-methoxy-1-benzofuran-3-yl]-phenylmethanone has a molecular weight of 354.40 g/mol, XLogP of 3.96, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-ethoxy-3-hydroxypropyl)-5-methoxy-1-benzofuran-3-yl]-phenylmethanone is sourced from PubChem (CID 123964397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).