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

C23H25NO4 — CID 58420614

IUPACmethyl 4-(5,6,6a,7,8,9-hexahydro-4H-phenalene-2-carbonylamino)-2-methoxybenzoate
SMILESCOC(=O)c1ccc(NC(=O)c2cc3c4c(c2)CCCC4CCC3)cc1OC
InChIInChI=1S/C23H25NO4/c1-27-20-13-18(9-10-19(20)23(26)28-2)24-22(25)17-11-15-7-3-5-14-6-4-8-16(12-17)21(14)15/h9-14H,3-8H2,1-2H3,(H,24,25)
InChIKeyIFKMZYNDBXECDO-UHFFFAOYSA-N
MW379.46 g/mol
LogP4.49
Rot. Bonds4

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

methyl 4-(5,6,6a,7,8,9-hexahydro-4H-phenalene-2-carbonylamino)-2-methoxybenzoate (PubChem CID 58420614) has the molecular formula C23H25NO4 and a molecular weight of 379.46 g/mol. Its IUPAC name is methyl 4-(5,6,6a,7,8,9-hexahydro-4H-phenalene-2-carbonylamino)-2-methoxybenzoate.

Molecular Properties

Compound Namemethyl 4-(5,6,6a,7,8,9-hexahydro-4H-phenalene-2-carbonylamino)-2-methoxybenzoate
PubChem CID58420614
Molecular FormulaC23H25NO4
Molecular Weight379.46 g/mol
Exact Mass379.18
IUPAC Namemethyl 4-(5,6,6a,7,8,9-hexahydro-4H-phenalene-2-carbonylamino)-2-methoxybenzoate
SMILESCOC(=O)c1ccc(NC(=O)c2cc3c4c(c2)CCCC4CCC3)cc1OC
InChIInChI=1S/C23H25NO4/c1-27-20-13-18(9-10-19(20)23(26)28-2)24-22(25)17-11-15-7-3-5-14-6-4-8-16(12-17)21(14)15/h9-14H,3-8H2,1-2H3,(H,24,25)
InChIKeyIFKMZYNDBXECDO-UHFFFAOYSA-N
XLogP4.49
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

methyl 4-(5,6,6a,7,8,9-hexahydro-4H-phenalene-2-carbonylamino)-2-fluorobenzoate
CID 58420582
2-fluoro-4-(tricyclo[8.4.1.05,15]pentadeca-1,3,5(15)-triene-3-carbonylamino)benzoic acid
CID 58420615
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
ethyl 2,6-difluoro-4-(tricyclo[8.4.1.05,15]pentadeca-1,3,5(15)-triene-3-carbonylamino)benzoate
CID 67391042
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
methyl 4,5-dimethoxy-2-(5,6,7,8-tetrahydronaphthalene-2-carbonylamino)benzoate
CID 18876261
methyl 2-[(3-cyclopentyloxy-4-methoxyphenyl)carbamoyl]benzoate
CID 19428226
N-(4-acetyl-3-methoxyphenyl)acetamide
CID 13221159
2-methoxy-4-[(4-methylbenzoyl)amino]benzoic acid
CID 107208693
4-[(4-fluorobenzoyl)amino]-2-methoxybenzoic acid
CID 107208628

Frequently Asked Questions

What is the IUPAC name of methyl 4-(5,6,6a,7,8,9-hexahydro-4H-phenalene-2-carbonylamino)-2-methoxybenzoate?
The IUPAC name of methyl 4-(5,6,6a,7,8,9-hexahydro-4H-phenalene-2-carbonylamino)-2-methoxybenzoate (CID 58420614) is methyl 4-(5,6,6a,7,8,9-hexahydro-4H-phenalene-2-carbonylamino)-2-methoxybenzoate.
What is the SMILES notation for methyl 4-(5,6,6a,7,8,9-hexahydro-4H-phenalene-2-carbonylamino)-2-methoxybenzoate?
The canonical SMILES for methyl 4-(5,6,6a,7,8,9-hexahydro-4H-phenalene-2-carbonylamino)-2-methoxybenzoate is COC(=O)c1ccc(NC(=O)c2cc3c4c(c2)CCCC4CCC3)cc1OC.
What is the InChIKey of methyl 4-(5,6,6a,7,8,9-hexahydro-4H-phenalene-2-carbonylamino)-2-methoxybenzoate?
The InChIKey is IFKMZYNDBXECDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25NO4/c1-27-20-13-18(9-10-19(20)23(26)28-2)24-22(25)17-11-15-7-3-5-14-6-4-8-16(12-17)21(14)15/h9-14H,3-8H2,1-2H3,(H,24,25).
What are the key properties of methyl 4-(5,6,6a,7,8,9-hexahydro-4H-phenalene-2-carbonylamino)-2-methoxybenzoate?
methyl 4-(5,6,6a,7,8,9-hexahydro-4H-phenalene-2-carbonylamino)-2-methoxybenzoate has a molecular weight of 379.46 g/mol, XLogP of 4.49, 4 rotatable bonds, 1 hydrogen bond donors, and 4 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-methoxybenzoate is sourced from PubChem (CID 58420614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).