methyl 4-tert-butyl-3-[[3-(2,4-dimethoxyphenyl)-5-methylhexanoyl]amino]benzoate

C27H37NO5 — CID 139784349

IUPACmethyl 4-tert-butyl-3-[[3-(2,4-dimethoxyphenyl)-5-methylhexanoyl]amino]benzoate
SMILESCOC(=O)c1ccc(C(C)(C)C)c(NC(=O)CC(CC(C)C)c2ccc(OC)cc2OC)c1
InChIInChI=1S/C27H37NO5/c1-17(2)13-19(21-11-10-20(31-6)16-24(21)32-7)15-25(29)28-23-14-18(26(30)33-8)9-12-22(23)27(3,4)5/h9-12,14,16-17,19H,13,15H2,1-8H3,(H,28,29)
InChIKeyDXEVOHSTMUFJBV-UHFFFAOYSA-N
MW455.60 g/mol
LogP5.95
Rot. Bonds9

About methyl 4-tert-butyl-3-[[3-(2,4-dimethoxyphenyl)-5-methylhexanoyl]amino]benzoate

methyl 4-tert-butyl-3-[[3-(2,4-dimethoxyphenyl)-5-methylhexanoyl]amino]benzoate (PubChem CID 139784349) has the molecular formula C27H37NO5 and a molecular weight of 455.60 g/mol. Its IUPAC name is methyl 4-tert-butyl-3-[[3-(2,4-dimethoxyphenyl)-5-methylhexanoyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-tert-butyl-3-[[3-(2,4-dimethoxyphenyl)-5-methylhexanoyl]amino]benzoate
PubChem CID139784349
Molecular FormulaC27H37NO5
Molecular Weight455.60 g/mol
Exact Mass455.27
IUPAC Namemethyl 4-tert-butyl-3-[[3-(2,4-dimethoxyphenyl)-5-methylhexanoyl]amino]benzoate
SMILESCOC(=O)c1ccc(C(C)(C)C)c(NC(=O)CC(CC(C)C)c2ccc(OC)cc2OC)c1
InChIInChI=1S/C27H37NO5/c1-17(2)13-19(21-11-10-20(31-6)16-24(21)32-7)15-25(29)28-23-14-18(26(30)33-8)9-12-22(23)27(3,4)5/h9-12,14,16-17,19H,13,15H2,1-8H3,(H,28,29)
InChIKeyDXEVOHSTMUFJBV-UHFFFAOYSA-N
XLogP5.95
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.60
LogP ≤ 55.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 4-tert-butyl-3-[[3-(2,4-dimethoxyphenyl)-5-methylhexanoyl]amino]benzoate with MolForge

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Related Compounds

methyl 4-tert-butyl-3-[[3-[5-chloro-2-methoxy-4-(2-methoxyethoxy)phenyl]-5-methylhexanoyl]amino]benzoate
CID 139784288
4-tert-butyl-3-[3-(2,4-dimethoxyphenyl)heptanoylamino]benzamide
CID 19348764
4-tert-butyl-3-[3-(2,4-dimethoxyphenyl)nonanoylamino]-N-(2-methoxyethyl)benzamide
CID 70288003
methyl 4-tert-butyl-3-[3-(2,3,4-trimethoxyphenyl)octanoylamino]benzoate
CID 139784333
N-[5-(aminomethyl)-2-tert-butylphenyl]-3-(2,4-dimethoxyphenyl)octanamide
CID 19348478
4-tert-butyl-3-[3-(4-ethoxy-2-methoxyphenyl)octanoylamino]-N-methylbenzamide
CID 70284498
methyl 2-[4-tert-butyl-3-[[3-(2,4-dimethoxyphenyl)-4-methylpentanoyl]amino]phenyl]acetate
CID 139784294
2-[4-tert-butyl-3-[[3-(2,4-dimethoxyphenyl)-4-methylpentanoyl]amino]phenyl]acetic acid
CID 139784302
methyl 2-[4-tert-butyl-3-[[3-(2-methoxy-4-propylsulfonylphenyl)-5-methylhexanoyl]amino]phenyl]acetate
CID 139784348
4-tert-butyl-3-[3-(4-cyano-2-methoxyphenyl)octanoylamino]benzamide
CID 19348745
4-tert-butyl-3-[3-(5-chloro-2,4-dimethoxyphenyl)octanoylamino]benzamide
CID 19348673
3-[3-(5-bromo-2,4-dimethoxyphenyl)octanoylamino]-4-tert-butylbenzamide
CID 19348476

Frequently Asked Questions

What is the IUPAC name of methyl 4-tert-butyl-3-[[3-(2,4-dimethoxyphenyl)-5-methylhexanoyl]amino]benzoate?
The IUPAC name of methyl 4-tert-butyl-3-[[3-(2,4-dimethoxyphenyl)-5-methylhexanoyl]amino]benzoate (CID 139784349) is methyl 4-tert-butyl-3-[[3-(2,4-dimethoxyphenyl)-5-methylhexanoyl]amino]benzoate.
What is the SMILES notation for methyl 4-tert-butyl-3-[[3-(2,4-dimethoxyphenyl)-5-methylhexanoyl]amino]benzoate?
The canonical SMILES for methyl 4-tert-butyl-3-[[3-(2,4-dimethoxyphenyl)-5-methylhexanoyl]amino]benzoate is COC(=O)c1ccc(C(C)(C)C)c(NC(=O)CC(CC(C)C)c2ccc(OC)cc2OC)c1.
What is the InChIKey of methyl 4-tert-butyl-3-[[3-(2,4-dimethoxyphenyl)-5-methylhexanoyl]amino]benzoate?
The InChIKey is DXEVOHSTMUFJBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37NO5/c1-17(2)13-19(21-11-10-20(31-6)16-24(21)32-7)15-25(29)28-23-14-18(26(30)33-8)9-12-22(23)27(3,4)5/h9-12,14,16-17,19H,13,15H2,1-8H3,(H,28,29).
What are the key properties of methyl 4-tert-butyl-3-[[3-(2,4-dimethoxyphenyl)-5-methylhexanoyl]amino]benzoate?
methyl 4-tert-butyl-3-[[3-(2,4-dimethoxyphenyl)-5-methylhexanoyl]amino]benzoate has a molecular weight of 455.60 g/mol, XLogP of 5.95, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-tert-butyl-3-[[3-(2,4-dimethoxyphenyl)-5-methylhexanoyl]amino]benzoate is sourced from PubChem (CID 139784349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).