1,2,3,4-tetrahydronaphthalene-1-carbonyl 1,2,3,4-tetrahydronaphthalene-1-carboxylate

C22H22O3 — CID 87137453

IUPAC1,2,3,4-tetrahydronaphthalene-1-carbonyl 1,2,3,4-tetrahydronaphthalene-1-carboxylate
SMILESO=C(OC(=O)C1CCCc2ccccc21)C1CCCc2ccccc21
InChIInChI=1S/C22H22O3/c23-21(19-13-5-9-15-7-1-3-11-17(15)19)25-22(24)20-14-6-10-16-8-2-4-12-18(16)20/h1-4,7-8,11-12,19-20H,5-6,9-10,13-14H2
InChIKeyOSQBFLZKVLCVGI-UHFFFAOYSA-N
MW334.41 g/mol
LogP4.30
Rot. Bonds2

About 1,2,3,4-tetrahydronaphthalene-1-carbonyl 1,2,3,4-tetrahydronaphthalene-1-carboxylate

1,2,3,4-tetrahydronaphthalene-1-carbonyl 1,2,3,4-tetrahydronaphthalene-1-carboxylate (PubChem CID 87137453) has the molecular formula C22H22O3 and a molecular weight of 334.41 g/mol. Its IUPAC name is 1,2,3,4-tetrahydronaphthalene-1-carbonyl 1,2,3,4-tetrahydronaphthalene-1-carboxylate.

Molecular Properties

Compound Name1,2,3,4-tetrahydronaphthalene-1-carbonyl 1,2,3,4-tetrahydronaphthalene-1-carboxylate
PubChem CID87137453
Molecular FormulaC22H22O3
Molecular Weight334.41 g/mol
Exact Mass334.16
IUPAC Name1,2,3,4-tetrahydronaphthalene-1-carbonyl 1,2,3,4-tetrahydronaphthalene-1-carboxylate
SMILESO=C(OC(=O)C1CCCc2ccccc21)C1CCCc2ccccc21
InChIInChI=1S/C22H22O3/c23-21(19-13-5-9-15-7-1-3-11-17(15)19)25-22(24)20-14-6-10-16-8-2-4-12-18(16)20/h1-4,7-8,11-12,19-20H,5-6,9-10,13-14H2
InChIKeyOSQBFLZKVLCVGI-UHFFFAOYSA-N
XLogP4.30
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.41
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl (5R)-6,7,8,9-tetrahydro-5H-benzo[7]annulene-5-carboxylate
CID 124678849
2-amino-1-(1,2,3,4-tetrahydronaphthalen-1-yl)propan-1-one
CID 71326492
3-methyl-2-propan-2-yl-1-(1,2,3,4-tetrahydronaphthalen-1-yl)butan-1-one
CID 114282258
pyridin-4-yl(1,2,3,4-tetrahydronaphthalen-1-yl)methanone
CID 55111214
(1-oxo-1,4-thiazinan-4-yl)-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]methanone
CID 95593666
N,N-bis(2-hydroxyethyl)-1,2,3,4-tetrahydronaphthalene-1-carboxamide
CID 61233966
1,2,3,4-tetrahydronaphthalene-1-carboximidamide;hydrochloride
CID 71755662
(3-aminoazetidin-1-yl)-(1,2,3,4-tetrahydronaphthalen-1-yl)methanone
CID 63755635
[2,3,3-trimethyl-1-(1,2,3,4-tetrahydronaphthalen-1-yl)but-1-enyl] benzoate
CID 66677458
(4-ethoxyphenyl)-(1,2,3,4-tetrahydronaphthalen-1-yl)methanone
CID 63410560
N-benzhydryl-1,2,3,4-tetrahydronaphthalene-1-carboxamide
CID 57256640
N-(2-hydroxycyclohexyl)-1,2,3,4-tetrahydronaphthalene-1-carboxamide
CID 62361076

Frequently Asked Questions

What is the IUPAC name of 1,2,3,4-tetrahydronaphthalene-1-carbonyl 1,2,3,4-tetrahydronaphthalene-1-carboxylate?
The IUPAC name of 1,2,3,4-tetrahydronaphthalene-1-carbonyl 1,2,3,4-tetrahydronaphthalene-1-carboxylate (CID 87137453) is 1,2,3,4-tetrahydronaphthalene-1-carbonyl 1,2,3,4-tetrahydronaphthalene-1-carboxylate.
What is the SMILES notation for 1,2,3,4-tetrahydronaphthalene-1-carbonyl 1,2,3,4-tetrahydronaphthalene-1-carboxylate?
The canonical SMILES for 1,2,3,4-tetrahydronaphthalene-1-carbonyl 1,2,3,4-tetrahydronaphthalene-1-carboxylate is O=C(OC(=O)C1CCCc2ccccc21)C1CCCc2ccccc21.
What is the InChIKey of 1,2,3,4-tetrahydronaphthalene-1-carbonyl 1,2,3,4-tetrahydronaphthalene-1-carboxylate?
The InChIKey is OSQBFLZKVLCVGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22O3/c23-21(19-13-5-9-15-7-1-3-11-17(15)19)25-22(24)20-14-6-10-16-8-2-4-12-18(16)20/h1-4,7-8,11-12,19-20H,5-6,9-10,13-14H2.
What are the key properties of 1,2,3,4-tetrahydronaphthalene-1-carbonyl 1,2,3,4-tetrahydronaphthalene-1-carboxylate?
1,2,3,4-tetrahydronaphthalene-1-carbonyl 1,2,3,4-tetrahydronaphthalene-1-carboxylate has a molecular weight of 334.41 g/mol, XLogP of 4.30, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,4-tetrahydronaphthalene-1-carbonyl 1,2,3,4-tetrahydronaphthalene-1-carboxylate is sourced from PubChem (CID 87137453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).