1,1-bis(2-methyl-1-benzofuran-5-yl)prop-2-en-1-ol

C21H18O3 — CID 19261714

IUPAC1,1-bis(2-methyl-1-benzofuran-5-yl)prop-2-en-1-ol
SMILESC=CC(O)(c1ccc2oc(C)cc2c1)c1ccc2oc(C)cc2c1
InChIInChI=1S/C21H18O3/c1-4-21(22,17-5-7-19-15(11-17)9-13(2)23-19)18-6-8-20-16(12-18)10-14(3)24-20/h4-12,22H,1H2,2-3H3
InChIKeyQONNUGXFDBRULJ-UHFFFAOYSA-N
MW318.37 g/mol
LogP5.22
Rot. Bonds3

About 1,1-bis(2-methyl-1-benzofuran-5-yl)prop-2-en-1-ol

1,1-bis(2-methyl-1-benzofuran-5-yl)prop-2-en-1-ol (PubChem CID 19261714) has the molecular formula C21H18O3 and a molecular weight of 318.37 g/mol. Its IUPAC name is 1,1-bis(2-methyl-1-benzofuran-5-yl)prop-2-en-1-ol.

Molecular Properties

Compound Name1,1-bis(2-methyl-1-benzofuran-5-yl)prop-2-en-1-ol
PubChem CID19261714
Molecular FormulaC21H18O3
Molecular Weight318.37 g/mol
Exact Mass318.13
IUPAC Name1,1-bis(2-methyl-1-benzofuran-5-yl)prop-2-en-1-ol
SMILESC=CC(O)(c1ccc2oc(C)cc2c1)c1ccc2oc(C)cc2c1
InChIInChI=1S/C21H18O3/c1-4-21(22,17-5-7-19-15(11-17)9-13(2)23-19)18-6-8-20-16(12-18)10-14(3)24-20/h4-12,22H,1H2,2-3H3
InChIKeyQONNUGXFDBRULJ-UHFFFAOYSA-N
XLogP5.22
TPSA46.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.37
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,1-bis(2-methyl-1-benzofuran-5-yl)prop-2-en-1-ol?
The IUPAC name of 1,1-bis(2-methyl-1-benzofuran-5-yl)prop-2-en-1-ol (CID 19261714) is 1,1-bis(2-methyl-1-benzofuran-5-yl)prop-2-en-1-ol.
What is the SMILES notation for 1,1-bis(2-methyl-1-benzofuran-5-yl)prop-2-en-1-ol?
The canonical SMILES for 1,1-bis(2-methyl-1-benzofuran-5-yl)prop-2-en-1-ol is C=CC(O)(c1ccc2oc(C)cc2c1)c1ccc2oc(C)cc2c1.
What is the InChIKey of 1,1-bis(2-methyl-1-benzofuran-5-yl)prop-2-en-1-ol?
The InChIKey is QONNUGXFDBRULJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18O3/c1-4-21(22,17-5-7-19-15(11-17)9-13(2)23-19)18-6-8-20-16(12-18)10-14(3)24-20/h4-12,22H,1H2,2-3H3.
What are the key properties of 1,1-bis(2-methyl-1-benzofuran-5-yl)prop-2-en-1-ol?
1,1-bis(2-methyl-1-benzofuran-5-yl)prop-2-en-1-ol has a molecular weight of 318.37 g/mol, XLogP of 5.22, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-bis(2-methyl-1-benzofuran-5-yl)prop-2-en-1-ol is sourced from PubChem (CID 19261714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).