methyl 8-[[4-(4-butylphenyl)phenyl]methyl-(2,2-dimethyl-4-oxo-1,3-benzodioxin-6-yl)amino]-8-oxooctanoate

C36H43NO6 — CID 70924430

IUPACmethyl 8-[[4-(4-butylphenyl)phenyl]methyl-(2,2-dimethyl-4-oxo-1,3-benzodioxin-6-yl)amino]-8-oxooctanoate
SMILESCCCCc1ccc(-c2ccc(CN(C(=O)CCCCCCC(=O)OC)c3ccc4c(c3)C(=O)OC(C)(C)O4)cc2)cc1
InChIInChI=1S/C36H43NO6/c1-5-6-11-26-14-18-28(19-15-26)29-20-16-27(17-21-29)25-37(33(38)12-9-7-8-10-13-34(39)41-4)30-22-23-32-31(24-30)35(40)43-36(2,3)42-32/h14-24H,5-13,25H2,1-4H3
InChIKeyLMNUBBDNOSOXNA-UHFFFAOYSA-N
MW585.74 g/mol
LogP8.03
Rot. Bonds14

About methyl 8-[[4-(4-butylphenyl)phenyl]methyl-(2,2-dimethyl-4-oxo-1,3-benzodioxin-6-yl)amino]-8-oxooctanoate

methyl 8-[[4-(4-butylphenyl)phenyl]methyl-(2,2-dimethyl-4-oxo-1,3-benzodioxin-6-yl)amino]-8-oxooctanoate (PubChem CID 70924430) has the molecular formula C36H43NO6 and a molecular weight of 585.74 g/mol. Its IUPAC name is methyl 8-[[4-(4-butylphenyl)phenyl]methyl-(2,2-dimethyl-4-oxo-1,3-benzodioxin-6-yl)amino]-8-oxooctanoate.

Molecular Properties

Compound Namemethyl 8-[[4-(4-butylphenyl)phenyl]methyl-(2,2-dimethyl-4-oxo-1,3-benzodioxin-6-yl)amino]-8-oxooctanoate
PubChem CID70924430
Molecular FormulaC36H43NO6
Molecular Weight585.74 g/mol
Exact Mass585.31
IUPAC Namemethyl 8-[[4-(4-butylphenyl)phenyl]methyl-(2,2-dimethyl-4-oxo-1,3-benzodioxin-6-yl)amino]-8-oxooctanoate
SMILESCCCCc1ccc(-c2ccc(CN(C(=O)CCCCCCC(=O)OC)c3ccc4c(c3)C(=O)OC(C)(C)O4)cc2)cc1
InChIInChI=1S/C36H43NO6/c1-5-6-11-26-14-18-28(19-15-26)29-20-16-27(17-21-29)25-37(33(38)12-9-7-8-10-13-34(39)41-4)30-22-23-32-31(24-30)35(40)43-36(2,3)42-32/h14-24H,5-13,25H2,1-4H3
InChIKeyLMNUBBDNOSOXNA-UHFFFAOYSA-N
XLogP8.03
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.74
LogP ≤ 58.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 8-[[4-(4-butylphenyl)phenyl]methyl-(2,2-dimethyl-4-oxo-1,3-benzodioxin-6-yl)amino]-8-oxooctanoate with MolForge

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Related Compounds

N-(2,2-dimethyl-4-oxo-1,3-benzodioxin-6-yl)-4-heptyl-N-[[4-(4-methylphenyl)phenyl]methyl]benzamide
CID 142994795
N-[[6-(4-butylphenyl)-3-pyridinyl]methyl]-3-cyclopentyl-N-(2,2-dimethyl-4-oxo-1,3-benzodioxin-6-yl)propanamide
CID 70973717
(E)-N-(2,2-dimethyl-4-oxo-1,3-benzodioxin-6-yl)-N-[(4-octylphenyl)methyl]-3-phenylprop-2-enamide
CID 89152912
4-[[3-cyclopentylpropanoyl-(2,2-dimethyl-4-oxo-1,3-benzodioxin-6-yl)amino]methyl]benzoic acid
CID 58693688
4-[[4-(4-butylphenyl)phenyl]methyl-(3,3-dimethylbutanoyl)amino]-2-hydroxybenzoic acid
CID 70973651
5-[[4-[2-(4-butylphenyl)ethynyl]phenyl]methyl-(7-carboxyheptanoyl)amino]-2-hydroxybenzoic acid
CID 11341912
N-benzyl-N-(4-methoxyphenyl)hexanamide
CID 60594646
1,1'-biphenyl;methyl tetradecanoate
CID 175273282
methyl 3-[4-(N-[4-[4-[4-(3-methoxy-3-oxopropyl)-N-(4-phenylphenyl)anilino]phenyl]phenyl]-4-phenylanilino)phenyl]propanoate
CID 22335995
methyl 3-[dodecanoyl(2-phenylethyl)amino]propanoate
CID 42702284
4-[4-[(3-fluoro-N-pentanoylanilino)methyl]phenyl]benzoic acid
CID 71254804
3-[(4-methoxycarbonylphenyl)methyl-pentanoylamino]benzoic acid
CID 67800191

Frequently Asked Questions

What is the IUPAC name of methyl 8-[[4-(4-butylphenyl)phenyl]methyl-(2,2-dimethyl-4-oxo-1,3-benzodioxin-6-yl)amino]-8-oxooctanoate?
The IUPAC name of methyl 8-[[4-(4-butylphenyl)phenyl]methyl-(2,2-dimethyl-4-oxo-1,3-benzodioxin-6-yl)amino]-8-oxooctanoate (CID 70924430) is methyl 8-[[4-(4-butylphenyl)phenyl]methyl-(2,2-dimethyl-4-oxo-1,3-benzodioxin-6-yl)amino]-8-oxooctanoate.
What is the SMILES notation for methyl 8-[[4-(4-butylphenyl)phenyl]methyl-(2,2-dimethyl-4-oxo-1,3-benzodioxin-6-yl)amino]-8-oxooctanoate?
The canonical SMILES for methyl 8-[[4-(4-butylphenyl)phenyl]methyl-(2,2-dimethyl-4-oxo-1,3-benzodioxin-6-yl)amino]-8-oxooctanoate is CCCCc1ccc(-c2ccc(CN(C(=O)CCCCCCC(=O)OC)c3ccc4c(c3)C(=O)OC(C)(C)O4)cc2)cc1.
What is the InChIKey of methyl 8-[[4-(4-butylphenyl)phenyl]methyl-(2,2-dimethyl-4-oxo-1,3-benzodioxin-6-yl)amino]-8-oxooctanoate?
The InChIKey is LMNUBBDNOSOXNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H43NO6/c1-5-6-11-26-14-18-28(19-15-26)29-20-16-27(17-21-29)25-37(33(38)12-9-7-8-10-13-34(39)41-4)30-22-23-32-31(24-30)35(40)43-36(2,3)42-32/h14-24H,5-13,25H2,1-4H3.
What are the key properties of methyl 8-[[4-(4-butylphenyl)phenyl]methyl-(2,2-dimethyl-4-oxo-1,3-benzodioxin-6-yl)amino]-8-oxooctanoate?
methyl 8-[[4-(4-butylphenyl)phenyl]methyl-(2,2-dimethyl-4-oxo-1,3-benzodioxin-6-yl)amino]-8-oxooctanoate has a molecular weight of 585.74 g/mol, XLogP of 8.03, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 8-[[4-(4-butylphenyl)phenyl]methyl-(2,2-dimethyl-4-oxo-1,3-benzodioxin-6-yl)amino]-8-oxooctanoate is sourced from PubChem (CID 70924430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).