propan-2-yl 1-(3,3-dimethyl-2-oxobicyclo[2.2.1]heptane-1-carbonyl)oxynaphthalene-2-carboxylate

C24H26O5 — CID 4861872

IUPACpropan-2-yl 1-(3,3-dimethyl-2-oxobicyclo[2.2.1]heptane-1-carbonyl)oxynaphthalene-2-carboxylate
SMILESCC(C)OC(=O)c1ccc2ccccc2c1OC(=O)C12CCC(C1)C(C)(C)C2=O
InChIInChI=1S/C24H26O5/c1-14(2)28-20(25)18-10-9-15-7-5-6-8-17(15)19(18)29-22(27)24-12-11-16(13-24)23(3,4)21(24)26/h5-10,14,16H,11-13H2,1-4H3
InChIKeyTWYFAUMPWIMZSR-UHFFFAOYSA-N
MW394.47 g/mol
LogP4.71
Rot. Bonds4

About propan-2-yl 1-(3,3-dimethyl-2-oxobicyclo[2.2.1]heptane-1-carbonyl)oxynaphthalene-2-carboxylate

propan-2-yl 1-(3,3-dimethyl-2-oxobicyclo[2.2.1]heptane-1-carbonyl)oxynaphthalene-2-carboxylate (PubChem CID 4861872) has the molecular formula C24H26O5 and a molecular weight of 394.47 g/mol. Its IUPAC name is propan-2-yl 1-(3,3-dimethyl-2-oxobicyclo[2.2.1]heptane-1-carbonyl)oxynaphthalene-2-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 1-(3,3-dimethyl-2-oxobicyclo[2.2.1]heptane-1-carbonyl)oxynaphthalene-2-carboxylate
PubChem CID4861872
Molecular FormulaC24H26O5
Molecular Weight394.47 g/mol
Exact Mass394.18
IUPAC Namepropan-2-yl 1-(3,3-dimethyl-2-oxobicyclo[2.2.1]heptane-1-carbonyl)oxynaphthalene-2-carboxylate
SMILESCC(C)OC(=O)c1ccc2ccccc2c1OC(=O)C12CCC(C1)C(C)(C)C2=O
InChIInChI=1S/C24H26O5/c1-14(2)28-20(25)18-10-9-15-7-5-6-8-17(15)19(18)29-22(27)24-12-11-16(13-24)23(3,4)21(24)26/h5-10,14,16H,11-13H2,1-4H3
InChIKeyTWYFAUMPWIMZSR-UHFFFAOYSA-N
XLogP4.71
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.47
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 1-(3,3-dimethyl-2-oxobicyclo[2.2.1]heptane-1-carbonyl)oxynaphthalene-2-carboxylate?
The IUPAC name of propan-2-yl 1-(3,3-dimethyl-2-oxobicyclo[2.2.1]heptane-1-carbonyl)oxynaphthalene-2-carboxylate (CID 4861872) is propan-2-yl 1-(3,3-dimethyl-2-oxobicyclo[2.2.1]heptane-1-carbonyl)oxynaphthalene-2-carboxylate.
What is the SMILES notation for propan-2-yl 1-(3,3-dimethyl-2-oxobicyclo[2.2.1]heptane-1-carbonyl)oxynaphthalene-2-carboxylate?
The canonical SMILES for propan-2-yl 1-(3,3-dimethyl-2-oxobicyclo[2.2.1]heptane-1-carbonyl)oxynaphthalene-2-carboxylate is CC(C)OC(=O)c1ccc2ccccc2c1OC(=O)C12CCC(C1)C(C)(C)C2=O.
What is the InChIKey of propan-2-yl 1-(3,3-dimethyl-2-oxobicyclo[2.2.1]heptane-1-carbonyl)oxynaphthalene-2-carboxylate?
The InChIKey is TWYFAUMPWIMZSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26O5/c1-14(2)28-20(25)18-10-9-15-7-5-6-8-17(15)19(18)29-22(27)24-12-11-16(13-24)23(3,4)21(24)26/h5-10,14,16H,11-13H2,1-4H3.
What are the key properties of propan-2-yl 1-(3,3-dimethyl-2-oxobicyclo[2.2.1]heptane-1-carbonyl)oxynaphthalene-2-carboxylate?
propan-2-yl 1-(3,3-dimethyl-2-oxobicyclo[2.2.1]heptane-1-carbonyl)oxynaphthalene-2-carboxylate has a molecular weight of 394.47 g/mol, XLogP of 4.71, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 1-(3,3-dimethyl-2-oxobicyclo[2.2.1]heptane-1-carbonyl)oxynaphthalene-2-carboxylate is sourced from PubChem (CID 4861872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).