ethane;methyl 4-[2-[(Z)-but-2-enoxy]naphthalen-1-yl]-2-methylidene-4-oxobutanoate

C22H26O4 — CID 145218810

IUPACethane;methyl 4-[2-[(Z)-but-2-enoxy]naphthalen-1-yl]-2-methylidene-4-oxobutanoate
SMILESC=C(CC(=O)c1c(OC/C=C\C)ccc2ccccc12)C(=O)OC.CC
InChIInChI=1S/C20H20O4.C2H6/c1-4-5-12-24-18-11-10-15-8-6-7-9-16(15)19(18)17(21)13-14(2)20(22)23-3;1-2/h4-11H,2,12-13H2,1,3H3;1-2H3/b5-4-;
InChIKeySOQVAZDEGSDLHS-MKWAYWHRSA-N
MW354.45 g/mol
LogP5.12
Rot. Bonds7

About ethane;methyl 4-[2-[(Z)-but-2-enoxy]naphthalen-1-yl]-2-methylidene-4-oxobutanoate

ethane;methyl 4-[2-[(Z)-but-2-enoxy]naphthalen-1-yl]-2-methylidene-4-oxobutanoate (PubChem CID 145218810) has the molecular formula C22H26O4 and a molecular weight of 354.45 g/mol. Its IUPAC name is ethane;methyl 4-[2-[(Z)-but-2-enoxy]naphthalen-1-yl]-2-methylidene-4-oxobutanoate.

Molecular Properties

Compound Nameethane;methyl 4-[2-[(Z)-but-2-enoxy]naphthalen-1-yl]-2-methylidene-4-oxobutanoate
PubChem CID145218810
Molecular FormulaC22H26O4
Molecular Weight354.45 g/mol
Exact Mass354.18
IUPAC Nameethane;methyl 4-[2-[(Z)-but-2-enoxy]naphthalen-1-yl]-2-methylidene-4-oxobutanoate
SMILESC=C(CC(=O)c1c(OC/C=C\C)ccc2ccccc12)C(=O)OC.CC
InChIInChI=1S/C20H20O4.C2H6/c1-4-5-12-24-18-11-10-15-8-6-7-9-16(15)19(18)17(21)13-14(2)20(22)23-3;1-2/h4-11H,2,12-13H2,1,3H3;1-2H3/b5-4-;
InChIKeySOQVAZDEGSDLHS-MKWAYWHRSA-N
XLogP5.12
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.45
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethane;methyl 4-[2-[(Z)-but-2-enoxy]naphthalen-1-yl]-2-methylidene-4-oxobutanoate?
The IUPAC name of ethane;methyl 4-[2-[(Z)-but-2-enoxy]naphthalen-1-yl]-2-methylidene-4-oxobutanoate (CID 145218810) is ethane;methyl 4-[2-[(Z)-but-2-enoxy]naphthalen-1-yl]-2-methylidene-4-oxobutanoate.
What is the SMILES notation for ethane;methyl 4-[2-[(Z)-but-2-enoxy]naphthalen-1-yl]-2-methylidene-4-oxobutanoate?
The canonical SMILES for ethane;methyl 4-[2-[(Z)-but-2-enoxy]naphthalen-1-yl]-2-methylidene-4-oxobutanoate is C=C(CC(=O)c1c(OC/C=C\C)ccc2ccccc12)C(=O)OC.CC.
What is the InChIKey of ethane;methyl 4-[2-[(Z)-but-2-enoxy]naphthalen-1-yl]-2-methylidene-4-oxobutanoate?
The InChIKey is SOQVAZDEGSDLHS-MKWAYWHRSA-N. The full InChI is InChI=1S/C20H20O4.C2H6/c1-4-5-12-24-18-11-10-15-8-6-7-9-16(15)19(18)17(21)13-14(2)20(22)23-3;1-2/h4-11H,2,12-13H2,1,3H3;1-2H3/b5-4-;.
What are the key properties of ethane;methyl 4-[2-[(Z)-but-2-enoxy]naphthalen-1-yl]-2-methylidene-4-oxobutanoate?
ethane;methyl 4-[2-[(Z)-but-2-enoxy]naphthalen-1-yl]-2-methylidene-4-oxobutanoate has a molecular weight of 354.45 g/mol, XLogP of 5.12, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl 4-[2-[(Z)-but-2-enoxy]naphthalen-1-yl]-2-methylidene-4-oxobutanoate is sourced from PubChem (CID 145218810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).