propyl 1-(3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carbonyl)oxynaphthalene-2-carboxylate

C25H28O4 — CID 4861798

IUPACpropyl 1-(3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carbonyl)oxynaphthalene-2-carboxylate
SMILESC=C1C2(C(=O)Oc3c(C(=O)OCCC)ccc4ccccc34)CCC(C2)C1(C)C
InChIInChI=1S/C25H28O4/c1-5-14-28-22(26)20-11-10-17-8-6-7-9-19(17)21(20)29-23(27)25-13-12-18(15-25)24(3,4)16(25)2/h6-11,18H,2,5,12-15H2,1,3-4H3
InChIKeyWXXTWPARGFIDAD-UHFFFAOYSA-N
MW392.50 g/mol
LogP5.69
Rot. Bonds5

About propyl 1-(3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carbonyl)oxynaphthalene-2-carboxylate

propyl 1-(3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carbonyl)oxynaphthalene-2-carboxylate (PubChem CID 4861798) has the molecular formula C25H28O4 and a molecular weight of 392.50 g/mol. Its IUPAC name is propyl 1-(3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carbonyl)oxynaphthalene-2-carboxylate.

Molecular Properties

Compound Namepropyl 1-(3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carbonyl)oxynaphthalene-2-carboxylate
PubChem CID4861798
Molecular FormulaC25H28O4
Molecular Weight392.50 g/mol
Exact Mass392.20
IUPAC Namepropyl 1-(3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carbonyl)oxynaphthalene-2-carboxylate
SMILESC=C1C2(C(=O)Oc3c(C(=O)OCCC)ccc4ccccc34)CCC(C2)C1(C)C
InChIInChI=1S/C25H28O4/c1-5-14-28-22(26)20-11-10-17-8-6-7-9-19(17)21(20)29-23(27)25-13-12-18(15-25)24(3,4)16(25)2/h6-11,18H,2,5,12-15H2,1,3-4H3
InChIKeyWXXTWPARGFIDAD-UHFFFAOYSA-N
XLogP5.69
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.50
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of propyl 1-(3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carbonyl)oxynaphthalene-2-carboxylate?
The IUPAC name of propyl 1-(3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carbonyl)oxynaphthalene-2-carboxylate (CID 4861798) is propyl 1-(3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carbonyl)oxynaphthalene-2-carboxylate.
What is the SMILES notation for propyl 1-(3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carbonyl)oxynaphthalene-2-carboxylate?
The canonical SMILES for propyl 1-(3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carbonyl)oxynaphthalene-2-carboxylate is C=C1C2(C(=O)Oc3c(C(=O)OCCC)ccc4ccccc34)CCC(C2)C1(C)C.
What is the InChIKey of propyl 1-(3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carbonyl)oxynaphthalene-2-carboxylate?
The InChIKey is WXXTWPARGFIDAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28O4/c1-5-14-28-22(26)20-11-10-17-8-6-7-9-19(17)21(20)29-23(27)25-13-12-18(15-25)24(3,4)16(25)2/h6-11,18H,2,5,12-15H2,1,3-4H3.
What are the key properties of propyl 1-(3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carbonyl)oxynaphthalene-2-carboxylate?
propyl 1-(3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carbonyl)oxynaphthalene-2-carboxylate has a molecular weight of 392.50 g/mol, XLogP of 5.69, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 1-(3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carbonyl)oxynaphthalene-2-carboxylate is sourced from PubChem (CID 4861798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).