(4-ethylphenyl) 4-[(4aS,6S,8aR)-6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-3-fluorobenzoate

C32H43FO2 — CID 20808099

IUPAC(4-ethylphenyl) 4-[(4aS,6S,8aR)-6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-3-fluorobenzoate
SMILESCCCCCCC[C@H]1CC[C@@H]2CC(c3ccc(C(=O)Oc4ccc(CC)cc4)cc3F)CC[C@H]2C1
InChIInChI=1S/C32H43FO2/c1-3-5-6-7-8-9-24-10-13-26-21-27(15-14-25(26)20-24)30-19-16-28(22-31(30)33)32(34)35-29-17-11-23(4-2)12-18-29/h11-12,16-19,22,24-27H,3-10,13-15,20-21H2,1-2H3/t24-,25-,26+,27?/m0/s1
InChIKeyVSFWSBLAWXRQTO-LNQJTCQQSA-N
MW478.69 g/mol
LogP9.27
Rot. Bonds10

About (4-ethylphenyl) 4-[(4aS,6S,8aR)-6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-3-fluorobenzoate

(4-ethylphenyl) 4-[(4aS,6S,8aR)-6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-3-fluorobenzoate (PubChem CID 20808099) has the molecular formula C32H43FO2 and a molecular weight of 478.69 g/mol. Its IUPAC name is (4-ethylphenyl) 4-[(4aS,6S,8aR)-6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-3-fluorobenzoate.

Molecular Properties

Compound Name(4-ethylphenyl) 4-[(4aS,6S,8aR)-6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-3-fluorobenzoate
PubChem CID20808099
Molecular FormulaC32H43FO2
Molecular Weight478.69 g/mol
Exact Mass478.32
IUPAC Name(4-ethylphenyl) 4-[(4aS,6S,8aR)-6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-3-fluorobenzoate
SMILESCCCCCCC[C@H]1CC[C@@H]2CC(c3ccc(C(=O)Oc4ccc(CC)cc4)cc3F)CC[C@H]2C1
InChIInChI=1S/C32H43FO2/c1-3-5-6-7-8-9-24-10-13-26-21-27(15-14-25(26)20-24)30-19-16-28(22-31(30)33)32(34)35-29-17-11-23(4-2)12-18-29/h11-12,16-19,22,24-27H,3-10,13-15,20-21H2,1-2H3/t24-,25-,26+,27?/m0/s1
InChIKeyVSFWSBLAWXRQTO-LNQJTCQQSA-N
XLogP9.27
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.69
LogP ≤ 59.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (4-ethylphenyl) 4-[(4aS,6S,8aR)-6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-3-fluorobenzoate with MolForge

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Related Compounds

(4-methylphenyl) 3-fluoro-4-(6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)benzoate
CID 22384224
(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-ethylphenyl) 3-fluoro-4-(6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)benzoate
CID 22385180
(4-chlorophenyl) 3-fluoro-4-(6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)benzoate
CID 22384926
4-[(4aS,6S,8aR)-6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-3-fluorobenzoic acid
CID 20808036
(4-prop-2-enoxyphenyl) 4-(6-but-3-enyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-3-fluorobenzoate
CID 139868909
(4-cyano-3-fluorophenyl) 4-[(4aS,6S,8aR)-6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-3,5-difluorobenzoate
CID 20808016
[4-(difluoromethoxy)phenyl] 3-fluoro-4-[6-[(E)-pent-3-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]benzoate
CID 139870221
(4-cyano-3-fluorophenyl) 4-[(4aS,6S,8aR)-6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-3,5-difluorobenzoate
CID 20808019
(4-cyanophenyl) 4-[(4aS,6S,8aR)-6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-3,5-difluorobenzoate
CID 20808076
methyl 6-[(4aS,8aR)-6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-7,8-difluoronaphthalene-2-carboxylate
CID 20808751
(4-cyano-3-fluorophenyl) 3-fluoro-4-[6-[(E)-pent-3-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]benzoate
CID 139869452

Frequently Asked Questions

What is the IUPAC name of (4-ethylphenyl) 4-[(4aS,6S,8aR)-6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-3-fluorobenzoate?
The IUPAC name of (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) is (4-ethylphenyl) 4-[(4aS,6S,8aR)-6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-3-fluorobenzoate.
What is the SMILES notation for (4-ethylphenyl) 4-[(4aS,6S,8aR)-6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-3-fluorobenzoate?
The canonical SMILES for (4-ethylphenyl) 4-[(4aS,6S,8aR)-6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-3-fluorobenzoate is CCCCCCC[C@H]1CC[C@@H]2CC(c3ccc(C(=O)Oc4ccc(CC)cc4)cc3F)CC[C@H]2C1.
What is the InChIKey of (4-ethylphenyl) 4-[(4aS,6S,8aR)-6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-3-fluorobenzoate?
The InChIKey is VSFWSBLAWXRQTO-LNQJTCQQSA-N. The full InChI is InChI=1S/C32H43FO2/c1-3-5-6-7-8-9-24-10-13-26-21-27(15-14-25(26)20-24)30-19-16-28(22-31(30)33)32(34)35-29-17-11-23(4-2)12-18-29/h11-12,16-19,22,24-27H,3-10,13-15,20-21H2,1-2H3/t24-,25-,26+,27?/m0/s1.
What are the key properties of (4-ethylphenyl) 4-[(4aS,6S,8aR)-6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-3-fluorobenzoate?
(4-ethylphenyl) 4-[(4aS,6S,8aR)-6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-3-fluorobenzoate has a molecular weight of 478.69 g/mol, XLogP of 9.27, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethylphenyl) 4-[(4aS,6S,8aR)-6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-3-fluorobenzoate is sourced from PubChem (CID 20808099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).