2-(3,4-dimethylphenyl)-7-methoxy-3-methyl-5-[(E)-prop-1-enyl]-1-benzofuran

C21H22O2 — CID 90948816

IUPAC2-(3,4-dimethylphenyl)-7-methoxy-3-methyl-5-[(E)-prop-1-enyl]-1-benzofuran
SMILESC/C=C/c1cc(OC)c2oc(-c3ccc(C)c(C)c3)c(C)c2c1
InChIInChI=1S/C21H22O2/c1-6-7-16-11-18-15(4)20(23-21(18)19(12-16)22-5)17-9-8-13(2)14(3)10-17/h6-12H,1-5H3/b7-6+
InChIKeyTVHIFKFVZVLHRW-VOTSOKGWSA-N
MW306.41 g/mol
LogP6.07
Rot. Bonds3

About 2-(3,4-dimethylphenyl)-7-methoxy-3-methyl-5-[(E)-prop-1-enyl]-1-benzofuran

2-(3,4-dimethylphenyl)-7-methoxy-3-methyl-5-[(E)-prop-1-enyl]-1-benzofuran (PubChem CID 90948816) has the molecular formula C21H22O2 and a molecular weight of 306.41 g/mol. Its IUPAC name is 2-(3,4-dimethylphenyl)-7-methoxy-3-methyl-5-[(E)-prop-1-enyl]-1-benzofuran.

Molecular Properties

Compound Name2-(3,4-dimethylphenyl)-7-methoxy-3-methyl-5-[(E)-prop-1-enyl]-1-benzofuran
PubChem CID90948816
Molecular FormulaC21H22O2
Molecular Weight306.41 g/mol
Exact Mass306.16
IUPAC Name2-(3,4-dimethylphenyl)-7-methoxy-3-methyl-5-[(E)-prop-1-enyl]-1-benzofuran
SMILESC/C=C/c1cc(OC)c2oc(-c3ccc(C)c(C)c3)c(C)c2c1
InChIInChI=1S/C21H22O2/c1-6-7-16-11-18-15(4)20(23-21(18)19(12-16)22-5)17-9-8-13(2)14(3)10-17/h6-12H,1-5H3/b7-6+
InChIKeyTVHIFKFVZVLHRW-VOTSOKGWSA-N
XLogP6.07
TPSA22.37 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500306.41
LogP ≤ 56.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethylphenyl)-7-methoxy-3-methyl-5-[(E)-prop-1-enyl]-1-benzofuran?
The IUPAC name of 2-(3,4-dimethylphenyl)-7-methoxy-3-methyl-5-[(E)-prop-1-enyl]-1-benzofuran (CID 90948816) is 2-(3,4-dimethylphenyl)-7-methoxy-3-methyl-5-[(E)-prop-1-enyl]-1-benzofuran.
What is the SMILES notation for 2-(3,4-dimethylphenyl)-7-methoxy-3-methyl-5-[(E)-prop-1-enyl]-1-benzofuran?
The canonical SMILES for 2-(3,4-dimethylphenyl)-7-methoxy-3-methyl-5-[(E)-prop-1-enyl]-1-benzofuran is C/C=C/c1cc(OC)c2oc(-c3ccc(C)c(C)c3)c(C)c2c1.
What is the InChIKey of 2-(3,4-dimethylphenyl)-7-methoxy-3-methyl-5-[(E)-prop-1-enyl]-1-benzofuran?
The InChIKey is TVHIFKFVZVLHRW-VOTSOKGWSA-N. The full InChI is InChI=1S/C21H22O2/c1-6-7-16-11-18-15(4)20(23-21(18)19(12-16)22-5)17-9-8-13(2)14(3)10-17/h6-12H,1-5H3/b7-6+.
What are the key properties of 2-(3,4-dimethylphenyl)-7-methoxy-3-methyl-5-[(E)-prop-1-enyl]-1-benzofuran?
2-(3,4-dimethylphenyl)-7-methoxy-3-methyl-5-[(E)-prop-1-enyl]-1-benzofuran has a molecular weight of 306.41 g/mol, XLogP of 6.07, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethylphenyl)-7-methoxy-3-methyl-5-[(E)-prop-1-enyl]-1-benzofuran is sourced from PubChem (CID 90948816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).