methyl 3-methoxy-5-oxo-6,7,8,9-tetrahydrobenzo[7]annulene-6-carboxylate

C14H16O4 — CID 22989937

IUPACmethyl 3-methoxy-5-oxo-6,7,8,9-tetrahydrobenzo[7]annulene-6-carboxylate
SMILESCOC(=O)C1CCCc2ccc(OC)cc2C1=O
InChIInChI=1S/C14H16O4/c1-17-10-7-6-9-4-3-5-11(14(16)18-2)13(15)12(9)8-10/h6-8,11H,3-5H2,1-2H3
InChIKeyMNOFXUBCVNKWTE-UHFFFAOYSA-N
MW248.28 g/mol
LogP2.00
Rot. Bonds2

About methyl 3-methoxy-5-oxo-6,7,8,9-tetrahydrobenzo[7]annulene-6-carboxylate

methyl 3-methoxy-5-oxo-6,7,8,9-tetrahydrobenzo[7]annulene-6-carboxylate (PubChem CID 22989937) has the molecular formula C14H16O4 and a molecular weight of 248.28 g/mol. Its IUPAC name is methyl 3-methoxy-5-oxo-6,7,8,9-tetrahydrobenzo[7]annulene-6-carboxylate.

Molecular Properties

Compound Namemethyl 3-methoxy-5-oxo-6,7,8,9-tetrahydrobenzo[7]annulene-6-carboxylate
PubChem CID22989937
Molecular FormulaC14H16O4
Molecular Weight248.28 g/mol
Exact Mass248.10
IUPAC Namemethyl 3-methoxy-5-oxo-6,7,8,9-tetrahydrobenzo[7]annulene-6-carboxylate
SMILESCOC(=O)C1CCCc2ccc(OC)cc2C1=O
InChIInChI=1S/C14H16O4/c1-17-10-7-6-9-4-3-5-11(14(16)18-2)13(15)12(9)8-10/h6-8,11H,3-5H2,1-2H3
InChIKeyMNOFXUBCVNKWTE-UHFFFAOYSA-N
XLogP2.00
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

methyl 5-methoxy-3-oxo-1,2-dihydroindene-2-carboxylate
CID 16639026
methyl 3-(4-methylphenyl)-5-oxo-6,7,8,9-tetrahydrobenzo[7]annulene-6-carboxylate
CID 138754844
7-methoxy-2-(4-methoxybenzoyl)-3,4-dihydro-2H-naphthalen-1-one
CID 59419878
2-benzoyl-7-methoxy-3,4-dihydro-2H-naphthalen-1-one
CID 79235413
methyl 6-methoxy-4-oxo-2,3-dihydro-1H-naphthalene-1-carboxylate
CID 146174124
2-iodo-7-methoxy-3,4-dihydro-2H-naphthalen-1-one
CID 11266614
7-methoxy-1-oxo-3,4-dihydro-2H-naphthalene-2-carbaldehyde
CID 18918770
methyl (1R)-6-methoxy-2,3,4,9-tetrahydro-1H-carbazole-1-carboxylate
CID 7055191
(7-methoxy-1-oxo-3,4-dihydro-2H-naphthalen-2-yl)azanium chloride
CID 172641351
3-(7-methoxy-1-oxo-3,4-dihydro-2H-naphthalen-2-yl)propanoic acid
CID 10776928
2-ethyl-7-methoxy-3,4-dihydro-2H-naphthalen-1-one
CID 10845865
methyl (2R)-6-methoxy-1,2,3,4-tetrahydronaphthalene-2-carboxylate
CID 22882753

Frequently Asked Questions

What is the IUPAC name of methyl 3-methoxy-5-oxo-6,7,8,9-tetrahydrobenzo[7]annulene-6-carboxylate?
The IUPAC name of methyl 3-methoxy-5-oxo-6,7,8,9-tetrahydrobenzo[7]annulene-6-carboxylate (CID 22989937) is methyl 3-methoxy-5-oxo-6,7,8,9-tetrahydrobenzo[7]annulene-6-carboxylate.
What is the SMILES notation for methyl 3-methoxy-5-oxo-6,7,8,9-tetrahydrobenzo[7]annulene-6-carboxylate?
The canonical SMILES for methyl 3-methoxy-5-oxo-6,7,8,9-tetrahydrobenzo[7]annulene-6-carboxylate is COC(=O)C1CCCc2ccc(OC)cc2C1=O.
What is the InChIKey of methyl 3-methoxy-5-oxo-6,7,8,9-tetrahydrobenzo[7]annulene-6-carboxylate?
The InChIKey is MNOFXUBCVNKWTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O4/c1-17-10-7-6-9-4-3-5-11(14(16)18-2)13(15)12(9)8-10/h6-8,11H,3-5H2,1-2H3.
What are the key properties of methyl 3-methoxy-5-oxo-6,7,8,9-tetrahydrobenzo[7]annulene-6-carboxylate?
methyl 3-methoxy-5-oxo-6,7,8,9-tetrahydrobenzo[7]annulene-6-carboxylate has a molecular weight of 248.28 g/mol, XLogP of 2.00, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methoxy-5-oxo-6,7,8,9-tetrahydrobenzo[7]annulene-6-carboxylate is sourced from PubChem (CID 22989937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).