2-(2-naphthalen-1-yloxy-2-oxoethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

C20H18O4 — CID 90074566

IUPAC2-(2-naphthalen-1-yloxy-2-oxoethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESO=C(CC1(C(=O)O)CC2C=CC1C2)Oc1cccc2ccccc12
InChIInChI=1S/C20H18O4/c21-18(12-20(19(22)23)11-13-8-9-15(20)10-13)24-17-7-3-5-14-4-1-2-6-16(14)17/h1-9,13,15H,10-12H2,(H,22,23)
InChIKeyDULREHKPWDXCEQ-UHFFFAOYSA-N
MW322.36 g/mol
LogP3.80
Rot. Bonds4

About 2-(2-naphthalen-1-yloxy-2-oxoethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

2-(2-naphthalen-1-yloxy-2-oxoethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 90074566) has the molecular formula C20H18O4 and a molecular weight of 322.36 g/mol. Its IUPAC name is 2-(2-naphthalen-1-yloxy-2-oxoethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name2-(2-naphthalen-1-yloxy-2-oxoethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID90074566
Molecular FormulaC20H18O4
Molecular Weight322.36 g/mol
Exact Mass322.12
IUPAC Name2-(2-naphthalen-1-yloxy-2-oxoethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESO=C(CC1(C(=O)O)CC2C=CC1C2)Oc1cccc2ccccc12
InChIInChI=1S/C20H18O4/c21-18(12-20(19(22)23)11-13-8-9-15(20)10-13)24-17-7-3-5-14-4-1-2-6-16(14)17/h1-9,13,15H,10-12H2,(H,22,23)
InChIKeyDULREHKPWDXCEQ-UHFFFAOYSA-N
XLogP3.80
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.36
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-(2-naphthalen-1-yloxy-2-oxoethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(2-amino-2-oxoethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 117100339
naphthalen-1-yl 2-(1-hydroxycyclopentyl)acetate
CID 91093262
naphthalen-1-yl 2-chloroacetate
CID 588968
naphthalen-1-yl 2,2-dimethylcyclopropane-1-carboxylate
CID 2827256
dinaphthalen-1-yl dodecanedioate
CID 14512922
naphthalen-1-yl 2-methoxyacetate
CID 19894343
1-O-methyl 4-O-naphthalen-1-yl butanedioate
CID 6611153
naphthalen-1-yl 2-(7-oxo-2-bicyclo[2.2.1]hept-5-enyl)acetate
CID 172749706
naphthalen-1-yl 2-methoxyacetate;hydrochloride
CID 19894342
2-(carboxymethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid;tetracyclo[6.2.1.13,6.02,7]dodec-4-ene
CID 131725725
2-O-naphthalen-1-yl 1-O-phenyl oxalate
CID 57149132
naphthalen-1-yl 2-(4-methoxyphenoxy)acetate
CID 7913820

Frequently Asked Questions

What is the IUPAC name of 2-(2-naphthalen-1-yloxy-2-oxoethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The IUPAC name of 2-(2-naphthalen-1-yloxy-2-oxoethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 90074566) is 2-(2-naphthalen-1-yloxy-2-oxoethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.
What is the SMILES notation for 2-(2-naphthalen-1-yloxy-2-oxoethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The canonical SMILES for 2-(2-naphthalen-1-yloxy-2-oxoethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is O=C(CC1(C(=O)O)CC2C=CC1C2)Oc1cccc2ccccc12.
What is the InChIKey of 2-(2-naphthalen-1-yloxy-2-oxoethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The InChIKey is DULREHKPWDXCEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18O4/c21-18(12-20(19(22)23)11-13-8-9-15(20)10-13)24-17-7-3-5-14-4-1-2-6-16(14)17/h1-9,13,15H,10-12H2,(H,22,23).
What are the key properties of 2-(2-naphthalen-1-yloxy-2-oxoethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
2-(2-naphthalen-1-yloxy-2-oxoethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 322.36 g/mol, XLogP of 3.80, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-naphthalen-1-yloxy-2-oxoethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 90074566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).