(9-methoxy-5-methylbenzo[f][1]benzofuran-4-yl)methyl 2-methylbut-2-enoate

C20H20O4 — CID 162961603

IUPAC(9-methoxy-5-methylbenzo[f][1]benzofuran-4-yl)methyl 2-methylbut-2-enoate
SMILESCC=C(C)C(=O)OCc1c2ccoc2c(OC)c2cccc(C)c12
InChIInChI=1S/C20H20O4/c1-5-12(2)20(21)24-11-16-14-9-10-23-19(14)18(22-4)15-8-6-7-13(3)17(15)16/h5-10H,11H2,1-4H3
InChIKeyDUKIOLILHPWESN-UHFFFAOYSA-N
MW324.38 g/mol
LogP4.91
Rot. Bonds4

About (9-methoxy-5-methylbenzo[f][1]benzofuran-4-yl)methyl 2-methylbut-2-enoate

(9-methoxy-5-methylbenzo[f][1]benzofuran-4-yl)methyl 2-methylbut-2-enoate (PubChem CID 162961603) has the molecular formula C20H20O4 and a molecular weight of 324.38 g/mol. Its IUPAC name is (9-methoxy-5-methylbenzo[f][1]benzofuran-4-yl)methyl 2-methylbut-2-enoate.

Molecular Properties

Compound Name(9-methoxy-5-methylbenzo[f][1]benzofuran-4-yl)methyl 2-methylbut-2-enoate
PubChem CID162961603
Molecular FormulaC20H20O4
Molecular Weight324.38 g/mol
Exact Mass324.14
IUPAC Name(9-methoxy-5-methylbenzo[f][1]benzofuran-4-yl)methyl 2-methylbut-2-enoate
SMILESCC=C(C)C(=O)OCc1c2ccoc2c(OC)c2cccc(C)c12
InChIInChI=1S/C20H20O4/c1-5-12(2)20(21)24-11-16-14-9-10-23-19(14)18(22-4)15-8-6-7-13(3)17(15)16/h5-10H,11H2,1-4H3
InChIKeyDUKIOLILHPWESN-UHFFFAOYSA-N
XLogP4.91
TPSA48.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.38
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

8-Methoxypsoralen
CID 4114
Imperatorin
CID 10212
Isopimpinellin
CID 68079
Khellin
CID 3828
Sphondin
CID 108104
Pimpinellin
CID 4825
Phellopterin
CID 98608
8-Geranyloxypsoralen
CID 5317564
4,9-Bis[(3-methylbut-2-en-1-yl)oxy]-7H-furo[3,2-g]chromen-7-one
CID 10043694
Egonol
CID 485186
XH-14
CID 6709746
Oxyimperatorin
CID 182251

Frequently Asked Questions

What is the IUPAC name of (9-methoxy-5-methylbenzo[f][1]benzofuran-4-yl)methyl 2-methylbut-2-enoate?
The IUPAC name of (9-methoxy-5-methylbenzo[f][1]benzofuran-4-yl)methyl 2-methylbut-2-enoate (CID 162961603) is (9-methoxy-5-methylbenzo[f][1]benzofuran-4-yl)methyl 2-methylbut-2-enoate.
What is the SMILES notation for (9-methoxy-5-methylbenzo[f][1]benzofuran-4-yl)methyl 2-methylbut-2-enoate?
The canonical SMILES for (9-methoxy-5-methylbenzo[f][1]benzofuran-4-yl)methyl 2-methylbut-2-enoate is CC=C(C)C(=O)OCc1c2ccoc2c(OC)c2cccc(C)c12.
What is the InChIKey of (9-methoxy-5-methylbenzo[f][1]benzofuran-4-yl)methyl 2-methylbut-2-enoate?
The InChIKey is DUKIOLILHPWESN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20O4/c1-5-12(2)20(21)24-11-16-14-9-10-23-19(14)18(22-4)15-8-6-7-13(3)17(15)16/h5-10H,11H2,1-4H3.
What are the key properties of (9-methoxy-5-methylbenzo[f][1]benzofuran-4-yl)methyl 2-methylbut-2-enoate?
(9-methoxy-5-methylbenzo[f][1]benzofuran-4-yl)methyl 2-methylbut-2-enoate has a molecular weight of 324.38 g/mol, XLogP of 4.91, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (9-methoxy-5-methylbenzo[f][1]benzofuran-4-yl)methyl 2-methylbut-2-enoate is sourced from PubChem (CID 162961603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).