methyl 4-(5,6,6a,7,8,9-hexahydro-4H-phenalene-2-carbonylamino)-2-fluorobenzoate

C22H22FNO3 — CID 58420582

IUPACmethyl 4-(5,6,6a,7,8,9-hexahydro-4H-phenalene-2-carbonylamino)-2-fluorobenzoate
SMILESCOC(=O)c1ccc(NC(=O)c2cc3c4c(c2)CCCC4CCC3)cc1F
InChIInChI=1S/C22H22FNO3/c1-27-22(26)18-9-8-17(12-19(18)23)24-21(25)16-10-14-6-2-4-13-5-3-7-15(11-16)20(13)14/h8-13H,2-7H2,1H3,(H,24,25)
InChIKeyAXHCZGJTFVZGGL-UHFFFAOYSA-N
MW367.42 g/mol
LogP4.62
Rot. Bonds3

About methyl 4-(5,6,6a,7,8,9-hexahydro-4H-phenalene-2-carbonylamino)-2-fluorobenzoate

methyl 4-(5,6,6a,7,8,9-hexahydro-4H-phenalene-2-carbonylamino)-2-fluorobenzoate (PubChem CID 58420582) has the molecular formula C22H22FNO3 and a molecular weight of 367.42 g/mol. Its IUPAC name is methyl 4-(5,6,6a,7,8,9-hexahydro-4H-phenalene-2-carbonylamino)-2-fluorobenzoate.

Molecular Properties

Compound Namemethyl 4-(5,6,6a,7,8,9-hexahydro-4H-phenalene-2-carbonylamino)-2-fluorobenzoate
PubChem CID58420582
Molecular FormulaC22H22FNO3
Molecular Weight367.42 g/mol
Exact Mass367.16
IUPAC Namemethyl 4-(5,6,6a,7,8,9-hexahydro-4H-phenalene-2-carbonylamino)-2-fluorobenzoate
SMILESCOC(=O)c1ccc(NC(=O)c2cc3c4c(c2)CCCC4CCC3)cc1F
InChIInChI=1S/C22H22FNO3/c1-27-22(26)18-9-8-17(12-19(18)23)24-21(25)16-10-14-6-2-4-13-5-3-7-15(11-16)20(13)14/h8-13H,2-7H2,1H3,(H,24,25)
InChIKeyAXHCZGJTFVZGGL-UHFFFAOYSA-N
XLogP4.62
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.42
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze methyl 4-(5,6,6a,7,8,9-hexahydro-4H-phenalene-2-carbonylamino)-2-fluorobenzoate with MolForge

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Related Compounds

methyl 4-(5,6,6a,7,8,9-hexahydro-4H-phenalene-2-carbonylamino)-2-methoxybenzoate
CID 58420614
2-fluoro-4-(tricyclo[8.4.1.05,15]pentadeca-1,3,5(15)-triene-3-carbonylamino)benzoic acid
CID 58420615
ethyl 2,6-difluoro-4-(tricyclo[8.4.1.05,15]pentadeca-1,3,5(15)-triene-3-carbonylamino)benzoate
CID 67391042
methyl 6-(5,6,6a,7,8,9-hexahydro-4H-phenalen-2-ylcarbamoyl)pyridine-3-carboxylate
CID 67391040
6-(5,6,6a,7,8,9-hexahydro-4H-phenalene-2-carbonylamino)pyridine-3-carboxylic acid
CID 58420605
methyl 6-(3-tricyclo[8.4.1.05,15]pentadeca-1,3,5(15)-trienylcarbamoyl)pyridine-3-carboxylate
CID 67390999
methyl 2-amino-4-benzamidobenzoate
CID 23466425
4-amino-N-(2,3-dihydro-1H-inden-5-yl)-3,5-difluorobenzamide
CID 63187596
methyl 4-[[ethyl(methyl)carbamoyl]amino]-2-fluorobenzoate
CID 71969096
methyl 4-(4,4-difluorocyclohexyl)-2-fluorobenzoate
CID 90436246
2-fluoro-4-[(3-methoxybenzoyl)amino]benzoic acid
CID 103791449
methyl 2-fluoro-4-[[1-(4-hydroxycyclohexyl)-4-methyl-2-oxopyridine-3-carbonyl]amino]benzoate
CID 175640994

Frequently Asked Questions

What is the IUPAC name of methyl 4-(5,6,6a,7,8,9-hexahydro-4H-phenalene-2-carbonylamino)-2-fluorobenzoate?
The IUPAC name of methyl 4-(5,6,6a,7,8,9-hexahydro-4H-phenalene-2-carbonylamino)-2-fluorobenzoate (CID 58420582) is methyl 4-(5,6,6a,7,8,9-hexahydro-4H-phenalene-2-carbonylamino)-2-fluorobenzoate.
What is the SMILES notation for methyl 4-(5,6,6a,7,8,9-hexahydro-4H-phenalene-2-carbonylamino)-2-fluorobenzoate?
The canonical SMILES for methyl 4-(5,6,6a,7,8,9-hexahydro-4H-phenalene-2-carbonylamino)-2-fluorobenzoate is COC(=O)c1ccc(NC(=O)c2cc3c4c(c2)CCCC4CCC3)cc1F.
What is the InChIKey of methyl 4-(5,6,6a,7,8,9-hexahydro-4H-phenalene-2-carbonylamino)-2-fluorobenzoate?
The InChIKey is AXHCZGJTFVZGGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FNO3/c1-27-22(26)18-9-8-17(12-19(18)23)24-21(25)16-10-14-6-2-4-13-5-3-7-15(11-16)20(13)14/h8-13H,2-7H2,1H3,(H,24,25).
What are the key properties of methyl 4-(5,6,6a,7,8,9-hexahydro-4H-phenalene-2-carbonylamino)-2-fluorobenzoate?
methyl 4-(5,6,6a,7,8,9-hexahydro-4H-phenalene-2-carbonylamino)-2-fluorobenzoate has a molecular weight of 367.42 g/mol, XLogP of 4.62, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(5,6,6a,7,8,9-hexahydro-4H-phenalene-2-carbonylamino)-2-fluorobenzoate is sourced from PubChem (CID 58420582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).