[3-(4-hydroxybut-1-ynyl)-2-(4-methoxyphenyl)-1-benzofuran-5-yl]-(4-methoxyphenyl)methanone

C27H22O5 — CID 24747811

IUPAC[3-(4-hydroxybut-1-ynyl)-2-(4-methoxyphenyl)-1-benzofuran-5-yl]-(4-methoxyphenyl)methanone
SMILESCOc1ccc(C(=O)c2ccc3oc(-c4ccc(OC)cc4)c(C#CCCO)c3c2)cc1
InChIInChI=1S/C27H22O5/c1-30-21-11-6-18(7-12-21)26(29)20-10-15-25-24(17-20)23(5-3-4-16-28)27(32-25)19-8-13-22(31-2)14-9-19/h6-15,17,28H,4,16H2,1-2H3
InChIKeyPXALMCMXZHCCMU-UHFFFAOYSA-N
MW426.47 g/mol
LogP5.08
Rot. Bonds6

About [3-(4-hydroxybut-1-ynyl)-2-(4-methoxyphenyl)-1-benzofuran-5-yl]-(4-methoxyphenyl)methanone

[3-(4-hydroxybut-1-ynyl)-2-(4-methoxyphenyl)-1-benzofuran-5-yl]-(4-methoxyphenyl)methanone (PubChem CID 24747811) has the molecular formula C27H22O5 and a molecular weight of 426.47 g/mol. Its IUPAC name is [3-(4-hydroxybut-1-ynyl)-2-(4-methoxyphenyl)-1-benzofuran-5-yl]-(4-methoxyphenyl)methanone.

Molecular Properties

Compound Name[3-(4-hydroxybut-1-ynyl)-2-(4-methoxyphenyl)-1-benzofuran-5-yl]-(4-methoxyphenyl)methanone
PubChem CID24747811
Molecular FormulaC27H22O5
Molecular Weight426.47 g/mol
Exact Mass426.15
IUPAC Name[3-(4-hydroxybut-1-ynyl)-2-(4-methoxyphenyl)-1-benzofuran-5-yl]-(4-methoxyphenyl)methanone
SMILESCOc1ccc(C(=O)c2ccc3oc(-c4ccc(OC)cc4)c(C#CCCO)c3c2)cc1
InChIInChI=1S/C27H22O5/c1-30-21-11-6-18(7-12-21)26(29)20-10-15-25-24(17-20)23(5-3-4-16-28)27(32-25)19-8-13-22(31-2)14-9-19/h6-15,17,28H,4,16H2,1-2H3
InChIKeyPXALMCMXZHCCMU-UHFFFAOYSA-N
XLogP5.08
TPSA68.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.47
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [3-(4-hydroxybut-1-ynyl)-2-(4-methoxyphenyl)-1-benzofuran-5-yl]-(4-methoxyphenyl)methanone with MolForge

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Related Compounds

(4-methoxyphenyl)-(2-phenyl-1-benzofuran-3-yl)methanone
CID 6613416
3-[5-(4-methoxyphenyl)-2-(3-methylimidazol-4-yl)-1-benzofuran-3-yl]prop-2-yn-1-ol
CID 122217291
[2-(4-hydroxyphenyl)-1-benzofuran-3-yl]-(4-methoxyphenyl)methanone
CID 54105837
(5-chloro-2-phenyl-1-benzofuran-3-yl)-(4-methoxyphenyl)methanone
CID 21435398
4-[6-methoxy-2-(4-methoxyphenyl)-1-benzofuran-3-carbonyl]benzonitrile
CID 5311257
[4-(2-hydroxyethoxy)phenyl]-(4-methoxyphenyl)methanone
CID 66778395
5-[2-(4-methoxyphenyl)-3-[2-(4-methoxyphenyl)ethynyl]-1-benzofuran-5-yl]-1,3-benzodioxole
CID 24747925
1-[2-[2-(4-methoxyphenyl)-5-(3,4,5-trimethoxyphenyl)-1-benzofuran-3-yl]ethynyl]cyclohexan-1-ol
CID 122217288
3,6-dimethoxy-2-(4-methoxyphenyl)chromen-4-one
CID 14804651
[4-[4-(4-methoxybenzoyl)benzoyl]phenyl]-(4-methylphenyl)methanone
CID 90306891
4-(2,4,6-trimethoxyphenyl)but-3-yn-1-ol
CID 54923371
[4-(dibenzylamino)phenyl]-[2-(4-methoxyphenyl)-1-benzofuran-3-yl]methanone
CID 155547193

Frequently Asked Questions

What is the IUPAC name of [3-(4-hydroxybut-1-ynyl)-2-(4-methoxyphenyl)-1-benzofuran-5-yl]-(4-methoxyphenyl)methanone?
The IUPAC name of [3-(4-hydroxybut-1-ynyl)-2-(4-methoxyphenyl)-1-benzofuran-5-yl]-(4-methoxyphenyl)methanone (CID 24747811) is [3-(4-hydroxybut-1-ynyl)-2-(4-methoxyphenyl)-1-benzofuran-5-yl]-(4-methoxyphenyl)methanone.
What is the SMILES notation for [3-(4-hydroxybut-1-ynyl)-2-(4-methoxyphenyl)-1-benzofuran-5-yl]-(4-methoxyphenyl)methanone?
The canonical SMILES for [3-(4-hydroxybut-1-ynyl)-2-(4-methoxyphenyl)-1-benzofuran-5-yl]-(4-methoxyphenyl)methanone is COc1ccc(C(=O)c2ccc3oc(-c4ccc(OC)cc4)c(C#CCCO)c3c2)cc1.
What is the InChIKey of [3-(4-hydroxybut-1-ynyl)-2-(4-methoxyphenyl)-1-benzofuran-5-yl]-(4-methoxyphenyl)methanone?
The InChIKey is PXALMCMXZHCCMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22O5/c1-30-21-11-6-18(7-12-21)26(29)20-10-15-25-24(17-20)23(5-3-4-16-28)27(32-25)19-8-13-22(31-2)14-9-19/h6-15,17,28H,4,16H2,1-2H3.
What are the key properties of [3-(4-hydroxybut-1-ynyl)-2-(4-methoxyphenyl)-1-benzofuran-5-yl]-(4-methoxyphenyl)methanone?
[3-(4-hydroxybut-1-ynyl)-2-(4-methoxyphenyl)-1-benzofuran-5-yl]-(4-methoxyphenyl)methanone has a molecular weight of 426.47 g/mol, XLogP of 5.08, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-hydroxybut-1-ynyl)-2-(4-methoxyphenyl)-1-benzofuran-5-yl]-(4-methoxyphenyl)methanone is sourced from PubChem (CID 24747811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).