methyl (E)-3-(5-methoxy-1,4-dioxonaphthalen-2-yl)prop-2-enoate

C15H12O5 — CID 170895316

IUPACmethyl (E)-3-(5-methoxy-1,4-dioxonaphthalen-2-yl)prop-2-enoate
SMILESCOC(=O)/C=C/C1=CC(=O)c2c(OC)cccc2C1=O
InChIInChI=1S/C15H12O5/c1-19-12-5-3-4-10-14(12)11(16)8-9(15(10)18)6-7-13(17)20-2/h3-8H,1-2H3/b7-6+
InChIKeyNRJGMISGFYXJEA-VOTSOKGWSA-N
MW272.26 g/mol
LogP1.73
Rot. Bonds3

About methyl (E)-3-(5-methoxy-1,4-dioxonaphthalen-2-yl)prop-2-enoate

methyl (E)-3-(5-methoxy-1,4-dioxonaphthalen-2-yl)prop-2-enoate (PubChem CID 170895316) has the molecular formula C15H12O5 and a molecular weight of 272.26 g/mol. Its IUPAC name is methyl (E)-3-(5-methoxy-1,4-dioxonaphthalen-2-yl)prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-(5-methoxy-1,4-dioxonaphthalen-2-yl)prop-2-enoate
PubChem CID170895316
Molecular FormulaC15H12O5
Molecular Weight272.26 g/mol
Exact Mass272.07
IUPAC Namemethyl (E)-3-(5-methoxy-1,4-dioxonaphthalen-2-yl)prop-2-enoate
SMILESCOC(=O)/C=C/C1=CC(=O)c2c(OC)cccc2C1=O
InChIInChI=1S/C15H12O5/c1-19-12-5-3-4-10-14(12)11(16)8-9(15(10)18)6-7-13(17)20-2/h3-8H,1-2H3/b7-6+
InChIKeyNRJGMISGFYXJEA-VOTSOKGWSA-N
XLogP1.73
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.26
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

5-methoxy-2-[2-methoxy-4-methyl-6-[(E)-3-oxobut-1-enyl]phenyl]naphthalene-1,4-dione
CID 10667235
5-methoxy-2-(trideuteriomethyl)naphthalene-1,4-dione
CID 162641575
dimethyl 5-methoxy-1,4-dioxonaphthalene-2,3-dicarboxylate
CID 10470278
5-methoxy-2-(4-methylphenoxy)naphthalene-1,4-dione
CID 122185484
tert-butyl (3S)-3-hydroxy-4-(5-methoxy-1,4-dioxonaphthalen-2-yl)butanoate
CID 154707306
1,5-dimethoxyfluoren-9-one
CID 19594782
methyl (E)-3-(2-chloro-6-methoxyphenyl)prop-2-enoate
CID 13045462
8-methoxy-2-prop-2-enoylnaphthalene-1,4-dione
CID 14377957
methyl (E)-3-[2-(hydroxymethyl)-6-methoxyphenyl]prop-2-enoate
CID 19598060
methyl (9-oxofluoren-4-yl) carbonate
CID 67416838
2-chloro-N-(4,5-dimethoxy-9,10-dioxoanthracen-2-yl)prop-2-enamide
CID 146171498
(6-anilino-5,8-dioxonaphthalen-1-yl) acetate
CID 170895334

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-(5-methoxy-1,4-dioxonaphthalen-2-yl)prop-2-enoate?
The IUPAC name of methyl (E)-3-(5-methoxy-1,4-dioxonaphthalen-2-yl)prop-2-enoate (CID 170895316) is methyl (E)-3-(5-methoxy-1,4-dioxonaphthalen-2-yl)prop-2-enoate.
What is the SMILES notation for methyl (E)-3-(5-methoxy-1,4-dioxonaphthalen-2-yl)prop-2-enoate?
The canonical SMILES for methyl (E)-3-(5-methoxy-1,4-dioxonaphthalen-2-yl)prop-2-enoate is COC(=O)/C=C/C1=CC(=O)c2c(OC)cccc2C1=O.
What is the InChIKey of methyl (E)-3-(5-methoxy-1,4-dioxonaphthalen-2-yl)prop-2-enoate?
The InChIKey is NRJGMISGFYXJEA-VOTSOKGWSA-N. The full InChI is InChI=1S/C15H12O5/c1-19-12-5-3-4-10-14(12)11(16)8-9(15(10)18)6-7-13(17)20-2/h3-8H,1-2H3/b7-6+.
What are the key properties of methyl (E)-3-(5-methoxy-1,4-dioxonaphthalen-2-yl)prop-2-enoate?
methyl (E)-3-(5-methoxy-1,4-dioxonaphthalen-2-yl)prop-2-enoate has a molecular weight of 272.26 g/mol, XLogP of 1.73, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-(5-methoxy-1,4-dioxonaphthalen-2-yl)prop-2-enoate is sourced from PubChem (CID 170895316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).