ethyl (Z)-3-(4-methyl-9-oxo-4,9a-dihydro-2H-benzo[f][1]benzofuran-3-yl)prop-2-enoate

C18H18O4 — CID 45258607

IUPACethyl (Z)-3-(4-methyl-9-oxo-4,9a-dihydro-2H-benzo[f][1]benzofuran-3-yl)prop-2-enoate
SMILESCCOC(=O)/C=C\C1=C2C(OC1)C(=O)c1ccccc1C2C
InChIInChI=1S/C18H18O4/c1-3-21-15(19)9-8-12-10-22-18-16(12)11(2)13-6-4-5-7-14(13)17(18)20/h4-9,11,18H,3,10H2,1-2H3/b9-8-
InChIKeyYJODIJOPOFRUQQ-HJWRWDBZSA-N
MW298.34 g/mol
LogP2.80
Rot. Bonds3

About ethyl (Z)-3-(4-methyl-9-oxo-4,9a-dihydro-2H-benzo[f][1]benzofuran-3-yl)prop-2-enoate

ethyl (Z)-3-(4-methyl-9-oxo-4,9a-dihydro-2H-benzo[f][1]benzofuran-3-yl)prop-2-enoate (PubChem CID 45258607) has the molecular formula C18H18O4 and a molecular weight of 298.34 g/mol. Its IUPAC name is ethyl (Z)-3-(4-methyl-9-oxo-4,9a-dihydro-2H-benzo[f][1]benzofuran-3-yl)prop-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-3-(4-methyl-9-oxo-4,9a-dihydro-2H-benzo[f][1]benzofuran-3-yl)prop-2-enoate
PubChem CID45258607
Molecular FormulaC18H18O4
Molecular Weight298.34 g/mol
Exact Mass298.12
IUPAC Nameethyl (Z)-3-(4-methyl-9-oxo-4,9a-dihydro-2H-benzo[f][1]benzofuran-3-yl)prop-2-enoate
SMILESCCOC(=O)/C=C\C1=C2C(OC1)C(=O)c1ccccc1C2C
InChIInChI=1S/C18H18O4/c1-3-21-15(19)9-8-12-10-22-18-16(12)11(2)13-6-4-5-7-14(13)17(18)20/h4-9,11,18H,3,10H2,1-2H3/b9-8-
InChIKeyYJODIJOPOFRUQQ-HJWRWDBZSA-N
XLogP2.80
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 52.80
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

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CID 58572657
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CID 174846165
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CID 169480442
ethyl 3-(2-aminophenyl)prop-2-enoate;hydrochloride
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Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-3-(4-methyl-9-oxo-4,9a-dihydro-2H-benzo[f][1]benzofuran-3-yl)prop-2-enoate?
The IUPAC name of ethyl (Z)-3-(4-methyl-9-oxo-4,9a-dihydro-2H-benzo[f][1]benzofuran-3-yl)prop-2-enoate (CID 45258607) is ethyl (Z)-3-(4-methyl-9-oxo-4,9a-dihydro-2H-benzo[f][1]benzofuran-3-yl)prop-2-enoate.
What is the SMILES notation for ethyl (Z)-3-(4-methyl-9-oxo-4,9a-dihydro-2H-benzo[f][1]benzofuran-3-yl)prop-2-enoate?
The canonical SMILES for ethyl (Z)-3-(4-methyl-9-oxo-4,9a-dihydro-2H-benzo[f][1]benzofuran-3-yl)prop-2-enoate is CCOC(=O)/C=C\C1=C2C(OC1)C(=O)c1ccccc1C2C.
What is the InChIKey of ethyl (Z)-3-(4-methyl-9-oxo-4,9a-dihydro-2H-benzo[f][1]benzofuran-3-yl)prop-2-enoate?
The InChIKey is YJODIJOPOFRUQQ-HJWRWDBZSA-N. The full InChI is InChI=1S/C18H18O4/c1-3-21-15(19)9-8-12-10-22-18-16(12)11(2)13-6-4-5-7-14(13)17(18)20/h4-9,11,18H,3,10H2,1-2H3/b9-8-.
What are the key properties of ethyl (Z)-3-(4-methyl-9-oxo-4,9a-dihydro-2H-benzo[f][1]benzofuran-3-yl)prop-2-enoate?
ethyl (Z)-3-(4-methyl-9-oxo-4,9a-dihydro-2H-benzo[f][1]benzofuran-3-yl)prop-2-enoate has a molecular weight of 298.34 g/mol, XLogP of 2.80, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-3-(4-methyl-9-oxo-4,9a-dihydro-2H-benzo[f][1]benzofuran-3-yl)prop-2-enoate is sourced from PubChem (CID 45258607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).