1-O-methyl 3-O-(1,2,3,4-tetrahydronaphthalene-2-carbonyl) benzene-1,3-dicarboxylate

C20H18O5 — CID 174466662

IUPAC1-O-methyl 3-O-(1,2,3,4-tetrahydronaphthalene-2-carbonyl) benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cccc(C(=O)OC(=O)C2CCc3ccccc3C2)c1
InChIInChI=1S/C20H18O5/c1-24-18(21)15-7-4-8-16(12-15)19(22)25-20(23)17-10-9-13-5-2-3-6-14(13)11-17/h2-8,12,17H,9-11H2,1H3
InChIKeyFFKNCGXKFXVVID-UHFFFAOYSA-N
MW338.36 g/mol
LogP2.96
Rot. Bonds3

About 1-O-methyl 3-O-(1,2,3,4-tetrahydronaphthalene-2-carbonyl) benzene-1,3-dicarboxylate

1-O-methyl 3-O-(1,2,3,4-tetrahydronaphthalene-2-carbonyl) benzene-1,3-dicarboxylate (PubChem CID 174466662) has the molecular formula C20H18O5 and a molecular weight of 338.36 g/mol. Its IUPAC name is 1-O-methyl 3-O-(1,2,3,4-tetrahydronaphthalene-2-carbonyl) benzene-1,3-dicarboxylate.

Molecular Properties

Compound Name1-O-methyl 3-O-(1,2,3,4-tetrahydronaphthalene-2-carbonyl) benzene-1,3-dicarboxylate
PubChem CID174466662
Molecular FormulaC20H18O5
Molecular Weight338.36 g/mol
Exact Mass338.12
IUPAC Name1-O-methyl 3-O-(1,2,3,4-tetrahydronaphthalene-2-carbonyl) benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cccc(C(=O)OC(=O)C2CCc3ccccc3C2)c1
InChIInChI=1S/C20H18O5/c1-24-18(21)15-7-4-8-16(12-15)19(22)25-20(23)17-10-9-13-5-2-3-6-14(13)11-17/h2-8,12,17H,9-11H2,1H3
InChIKeyFFKNCGXKFXVVID-UHFFFAOYSA-N
XLogP2.96
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.36
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-(1,2,3,4-tetrahydronaphthalen-2-ylamino)benzoate
CID 43774418
6-methoxycarbonyl-1,2,3,4-tetrahydronaphthalene-2-carboxylate
CID 71383857
dimethyl 5,6,7,8-tetrahydronaphthalene-1,7-dicarboxylate
CID 134459821
methyl 4-[(1,2,3,4-tetrahydronaphthalene-2-carbonylamino)methyl]benzoate
CID 51355167
CID 70265363
CID 70265363
CID 159558349
CID 159558349
azane;dimethyl benzene-1,3-dicarboxylate;hydron
CID 175196363
(3-chlorophenyl)-(1,2,3,4-tetrahydronaphthalen-2-yl)methanone
CID 65409160
methyl (2S)-5-bromo-1,2,3,4-tetrahydronaphthalene-2-carboxylate
CID 70230270
dipropan-2-yl 1,2,3,4-tetrahydronaphthalene-2,6-dicarboxylate
CID 139896320
ethane;N-methyl-1,2,3,4-tetrahydronaphthalene-2-carboxamide
CID 143214414
methyl 6-methyl-1,2,3,4-tetrahydronaphthalene-2-carboxylate
CID 54194488

Frequently Asked Questions

What is the IUPAC name of 1-O-methyl 3-O-(1,2,3,4-tetrahydronaphthalene-2-carbonyl) benzene-1,3-dicarboxylate?
The IUPAC name of 1-O-methyl 3-O-(1,2,3,4-tetrahydronaphthalene-2-carbonyl) benzene-1,3-dicarboxylate (CID 174466662) is 1-O-methyl 3-O-(1,2,3,4-tetrahydronaphthalene-2-carbonyl) benzene-1,3-dicarboxylate.
What is the SMILES notation for 1-O-methyl 3-O-(1,2,3,4-tetrahydronaphthalene-2-carbonyl) benzene-1,3-dicarboxylate?
The canonical SMILES for 1-O-methyl 3-O-(1,2,3,4-tetrahydronaphthalene-2-carbonyl) benzene-1,3-dicarboxylate is COC(=O)c1cccc(C(=O)OC(=O)C2CCc3ccccc3C2)c1.
What is the InChIKey of 1-O-methyl 3-O-(1,2,3,4-tetrahydronaphthalene-2-carbonyl) benzene-1,3-dicarboxylate?
The InChIKey is FFKNCGXKFXVVID-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18O5/c1-24-18(21)15-7-4-8-16(12-15)19(22)25-20(23)17-10-9-13-5-2-3-6-14(13)11-17/h2-8,12,17H,9-11H2,1H3.
What are the key properties of 1-O-methyl 3-O-(1,2,3,4-tetrahydronaphthalene-2-carbonyl) benzene-1,3-dicarboxylate?
1-O-methyl 3-O-(1,2,3,4-tetrahydronaphthalene-2-carbonyl) benzene-1,3-dicarboxylate has a molecular weight of 338.36 g/mol, XLogP of 2.96, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-methyl 3-O-(1,2,3,4-tetrahydronaphthalene-2-carbonyl) benzene-1,3-dicarboxylate is sourced from PubChem (CID 174466662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).