(4-chloronaphthalen-1-yl) 2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]acetate

C19H19ClO2 — CID 18556909

IUPAC(4-chloronaphthalen-1-yl) 2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]acetate
SMILESO=C(C[C@@H]1C[C@@H]2CC[C@@H]1C2)Oc1ccc(Cl)c2ccccc12
InChIInChI=1S/C19H19ClO2/c20-17-7-8-18(16-4-2-1-3-15(16)17)22-19(21)11-14-10-12-5-6-13(14)9-12/h1-4,7-8,12-14H,5-6,9-11H2/t12-,13-,14+/m1/s1
InChIKeyGHTPAAQQGIQXNH-MCIONIFRSA-N
MW314.81 g/mol
LogP5.22
Rot. Bonds3

About (4-chloronaphthalen-1-yl) 2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]acetate

(4-chloronaphthalen-1-yl) 2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]acetate (PubChem CID 18556909) has the molecular formula C19H19ClO2 and a molecular weight of 314.81 g/mol. Its IUPAC name is (4-chloronaphthalen-1-yl) 2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]acetate.

Molecular Properties

Compound Name(4-chloronaphthalen-1-yl) 2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]acetate
PubChem CID18556909
Molecular FormulaC19H19ClO2
Molecular Weight314.81 g/mol
Exact Mass314.11
IUPAC Name(4-chloronaphthalen-1-yl) 2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]acetate
SMILESO=C(C[C@@H]1C[C@@H]2CC[C@@H]1C2)Oc1ccc(Cl)c2ccccc12
InChIInChI=1S/C19H19ClO2/c20-17-7-8-18(16-4-2-1-3-15(16)17)22-19(21)11-14-10-12-5-6-13(14)9-12/h1-4,7-8,12-14H,5-6,9-11H2/t12-,13-,14+/m1/s1
InChIKeyGHTPAAQQGIQXNH-MCIONIFRSA-N
XLogP5.22
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.81
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (4-chloronaphthalen-1-yl) 2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]acetate 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-bicyclo[2.2.1]heptanyl)-1-(4-chloronaphthalen-1-yl)ethanone
CID 79591378
[1-(morpholin-4-ylmethyl)naphthalen-2-yl] 2-(2-bicyclo[2.2.1]heptanyl)acetate
CID 4875497
[2-(benzhydrylamino)-2-oxoethyl] 2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetate
CID 2352480
[4-[4-[2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetyl]oxyphenyl]sulfonylphenyl] 2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetate
CID 129376545
[4-[4-[2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetyl]oxyphenyl]sulfonylphenyl] 2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]acetate
CID 98398578
[4-[4-[2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]acetyl]oxyphenyl]sulfonylphenyl] 2-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]acetate
CID 98398577
1-(2-bicyclo[2.2.1]heptanyl)-3-(2-chlorophenyl)sulfanylpropan-2-one
CID 79558974
2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-N-[(2-chlorophenyl)methyl]acetamide
CID 9165301
(1,3-dioxoisoindol-2-yl)methyl 2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetate
CID 11916756
(1,3-dioxoisoindol-2-yl)methyl 2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetate
CID 7810349
[4-[[2-(2-bicyclo[2.2.1]heptanyl)acetyl]oxymethyl]phenyl]methyl 2-(2-bicyclo[2.2.1]heptanyl)acetate
CID 23850335
N-benzyl-2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetamide
CID 7732664

Frequently Asked Questions

What is the IUPAC name of (4-chloronaphthalen-1-yl) 2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]acetate?
The IUPAC name of (4-chloronaphthalen-1-yl) 2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]acetate (CID 18556909) is (4-chloronaphthalen-1-yl) 2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]acetate.
What is the SMILES notation for (4-chloronaphthalen-1-yl) 2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]acetate?
The canonical SMILES for (4-chloronaphthalen-1-yl) 2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]acetate is O=C(C[C@@H]1C[C@@H]2CC[C@@H]1C2)Oc1ccc(Cl)c2ccccc12.
What is the InChIKey of (4-chloronaphthalen-1-yl) 2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]acetate?
The InChIKey is GHTPAAQQGIQXNH-MCIONIFRSA-N. The full InChI is InChI=1S/C19H19ClO2/c20-17-7-8-18(16-4-2-1-3-15(16)17)22-19(21)11-14-10-12-5-6-13(14)9-12/h1-4,7-8,12-14H,5-6,9-11H2/t12-,13-,14+/m1/s1.
What are the key properties of (4-chloronaphthalen-1-yl) 2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]acetate?
(4-chloronaphthalen-1-yl) 2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]acetate has a molecular weight of 314.81 g/mol, XLogP of 5.22, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloronaphthalen-1-yl) 2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]acetate is sourced from PubChem (CID 18556909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).