4-[(4aS,6S,8aR)-6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-3-fluorobenzoic acid

C21H29FO2 — CID 20808036

IUPAC4-[(4aS,6S,8aR)-6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-3-fluorobenzoic acid
SMILESCCCC[C@H]1CC[C@@H]2CC(c3ccc(C(=O)O)cc3F)CC[C@H]2C1
InChIInChI=1S/C21H29FO2/c1-2-3-4-14-5-6-16-12-17(8-7-15(16)11-14)19-10-9-18(21(23)24)13-20(19)22/h9-10,13-17H,2-8,11-12H2,1H3,(H,23,24)/t14-,15-,16+,17?/m0/s1
InChIKeyWMYXNLCKQGVUOL-PMRDEQMMSA-N
MW332.46 g/mol
LogP6.01
Rot. Bonds5

About 4-[(4aS,6S,8aR)-6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-3-fluorobenzoic acid

4-[(4aS,6S,8aR)-6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-3-fluorobenzoic acid (PubChem CID 20808036) has the molecular formula C21H29FO2 and a molecular weight of 332.46 g/mol. Its IUPAC name is 4-[(4aS,6S,8aR)-6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-3-fluorobenzoic acid.

Molecular Properties

Compound Name4-[(4aS,6S,8aR)-6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-3-fluorobenzoic acid
PubChem CID20808036
Molecular FormulaC21H29FO2
Molecular Weight332.46 g/mol
Exact Mass332.22
IUPAC Name4-[(4aS,6S,8aR)-6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-3-fluorobenzoic acid
SMILESCCCC[C@H]1CC[C@@H]2CC(c3ccc(C(=O)O)cc3F)CC[C@H]2C1
InChIInChI=1S/C21H29FO2/c1-2-3-4-14-5-6-16-12-17(8-7-15(16)11-14)19-10-9-18(21(23)24)13-20(19)22/h9-10,13-17H,2-8,11-12H2,1H3,(H,23,24)/t14-,15-,16+,17?/m0/s1
InChIKeyWMYXNLCKQGVUOL-PMRDEQMMSA-N
XLogP6.01
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.46
LogP ≤ 56.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze 4-[(4aS,6S,8aR)-6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-3-fluorobenzoic 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

3,5-difluoro-4-(6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)benzoic acid
CID 141020406
(4-ethylphenyl) 4-[(4aS,6S,8aR)-6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-3-fluorobenzoate
CID 20808099
(4-methylphenyl) 3-fluoro-4-(6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)benzoate
CID 22384224
2-[2-(4-butylcyclohexyl)ethyl]-6-(4-ethoxy-2-fluorophenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139837341
(4-cyano-3,5-difluorophenyl) 3-fluoro-4-(6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)benzoate
CID 22383166
(4-chlorophenyl) 3-fluoro-4-(6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)benzoate
CID 22384926
methyl 6-(6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-4-fluoronaphthalene-2-carboxylate
CID 22383012
2-(2-fluorophenyl)-6-(4-pentylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139837197
ethyl 6-(6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-8-fluoronaphthalene-2-carboxylate
CID 22384621
2-(4-but-3-enoxy-2-fluorophenyl)-6-[2-(4-heptylcyclohexyl)ethyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139837114
2-butyl-7-fluoro-6-(6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,2,3,4-tetrahydronaphthalene
CID 139865070
methyl 6-[(4aS,8aR)-6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-3,5-difluoronaphthalene-2-carboxylate
CID 20808787

Frequently Asked Questions

What is the IUPAC name of 4-[(4aS,6S,8aR)-6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-3-fluorobenzoic acid?
The IUPAC name of 4-[(4aS,6S,8aR)-6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-3-fluorobenzoic acid (CID 20808036) is 4-[(4aS,6S,8aR)-6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-3-fluorobenzoic acid.
What is the SMILES notation for 4-[(4aS,6S,8aR)-6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-3-fluorobenzoic acid?
The canonical SMILES for 4-[(4aS,6S,8aR)-6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-3-fluorobenzoic acid is CCCC[C@H]1CC[C@@H]2CC(c3ccc(C(=O)O)cc3F)CC[C@H]2C1.
What is the InChIKey of 4-[(4aS,6S,8aR)-6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-3-fluorobenzoic acid?
The InChIKey is WMYXNLCKQGVUOL-PMRDEQMMSA-N. The full InChI is InChI=1S/C21H29FO2/c1-2-3-4-14-5-6-16-12-17(8-7-15(16)11-14)19-10-9-18(21(23)24)13-20(19)22/h9-10,13-17H,2-8,11-12H2,1H3,(H,23,24)/t14-,15-,16+,17?/m0/s1.
What are the key properties of 4-[(4aS,6S,8aR)-6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-3-fluorobenzoic acid?
4-[(4aS,6S,8aR)-6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-3-fluorobenzoic acid has a molecular weight of 332.46 g/mol, XLogP of 6.01, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4aS,6S,8aR)-6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-3-fluorobenzoic acid is sourced from PubChem (CID 20808036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).