4-[3-[4-tert-butyl-3-[3-(2,3,4-trimethoxyphenyl)octanoylamino]phenyl]propoxy]-4-oxobutanoic acid

C34H49NO8 — CID 139706416

IUPAC4-[3-[4-tert-butyl-3-[3-(2,3,4-trimethoxyphenyl)octanoylamino]phenyl]propoxy]-4-oxobutanoic acid
SMILESCCCCCC(CC(=O)Nc1cc(CCCOC(=O)CCC(=O)O)ccc1C(C)(C)C)c1ccc(OC)c(OC)c1OC
InChIInChI=1S/C34H49NO8/c1-8-9-10-13-24(25-15-17-28(40-5)33(42-7)32(25)41-6)22-29(36)35-27-21-23(14-16-26(27)34(2,3)4)12-11-20-43-31(39)19-18-30(37)38/h14-17,21,24H,8-13,18-20,22H2,1-7H3,(H,35,36)(H,37,38)
InChIKeyUGOCUICQKXJYQU-UHFFFAOYSA-N
MW599.77 g/mol
LogP7.04
Rot. Bonds18

About 4-[3-[4-tert-butyl-3-[3-(2,3,4-trimethoxyphenyl)octanoylamino]phenyl]propoxy]-4-oxobutanoic acid

4-[3-[4-tert-butyl-3-[3-(2,3,4-trimethoxyphenyl)octanoylamino]phenyl]propoxy]-4-oxobutanoic acid (PubChem CID 139706416) has the molecular formula C34H49NO8 and a molecular weight of 599.77 g/mol. Its IUPAC name is 4-[3-[4-tert-butyl-3-[3-(2,3,4-trimethoxyphenyl)octanoylamino]phenyl]propoxy]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[3-[4-tert-butyl-3-[3-(2,3,4-trimethoxyphenyl)octanoylamino]phenyl]propoxy]-4-oxobutanoic acid
PubChem CID139706416
Molecular FormulaC34H49NO8
Molecular Weight599.77 g/mol
Exact Mass599.35
IUPAC Name4-[3-[4-tert-butyl-3-[3-(2,3,4-trimethoxyphenyl)octanoylamino]phenyl]propoxy]-4-oxobutanoic acid
SMILESCCCCCC(CC(=O)Nc1cc(CCCOC(=O)CCC(=O)O)ccc1C(C)(C)C)c1ccc(OC)c(OC)c1OC
InChIInChI=1S/C34H49NO8/c1-8-9-10-13-24(25-15-17-28(40-5)33(42-7)32(25)41-6)22-29(36)35-27-21-23(14-16-26(27)34(2,3)4)12-11-20-43-31(39)19-18-30(37)38/h14-17,21,24H,8-13,18-20,22H2,1-7H3,(H,35,36)(H,37,38)
InChIKeyUGOCUICQKXJYQU-UHFFFAOYSA-N
XLogP7.04
TPSA120.39 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.77
LogP ≤ 57.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-[3-[4-tert-butyl-3-[3-(2,3,4-trimethoxyphenyl)octanoylamino]phenyl]propoxy]-4-oxobutanoic acid with MolForge

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Related Compounds

N-[2-tert-butyl-5-(3-hydroxypropyl)phenyl]-3-(2,3,4-trimethoxyphenyl)octanamide
CID 139684178
methyl 4-tert-butyl-3-[3-(2,3,4-trimethoxyphenyl)octanoylamino]benzoate
CID 139784333
N-[2-tert-butyl-5-(pyrazol-1-ylmethyl)phenyl]-3-(2,3,4-trimethoxyphenyl)octanamide
CID 139684200
N-[5-(aminomethyl)-2-tert-butylphenyl]-3-(2,4-dimethoxyphenyl)octanamide
CID 19348478
N-[2-tert-butyl-5-[3-(methylamino)-3-oxopropyl]phenyl]-3-(2,4,5-trimethoxyphenyl)octanamide
CID 19348484
N-[2-tert-butyl-5-(hydroxymethyl)phenyl]-3-(3-methoxy-2-phenylmethoxyphenyl)octanamide
CID 139706319
N-[5-(bromomethyl)-2-tert-butylphenyl]-3-(3,4,5-trimethoxyphenyl)octanamide
CID 19348524
ethyl 3-[4-tert-butyl-3-[3-(4-methoxyphenyl)octanoylamino]phenyl]propanoate
CID 139706236
N-[2-tert-butyl-5-(sulfamoylmethyl)phenyl]-3-[2-methoxy-4-(2-methylpropylsulfonyl)phenyl]octanamide
CID 139784469
N-[2-tert-butyl-5-(1-hydroxyethyl)phenyl]-3-(3-methoxy-2-phenylmethoxyphenyl)octanamide
CID 139706379
4-tert-butyl-3-[3-(2-methoxy-3-methylphenyl)octanoylamino]benzamide
CID 139799216
N-[5-(acetamidomethyl)-2-tert-butylphenyl]-3-(2,4,6-trimethoxyphenyl)octanamide
CID 19348430

Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-tert-butyl-3-[3-(2,3,4-trimethoxyphenyl)octanoylamino]phenyl]propoxy]-4-oxobutanoic acid?
The IUPAC name of 4-[3-[4-tert-butyl-3-[3-(2,3,4-trimethoxyphenyl)octanoylamino]phenyl]propoxy]-4-oxobutanoic acid (CID 139706416) is 4-[3-[4-tert-butyl-3-[3-(2,3,4-trimethoxyphenyl)octanoylamino]phenyl]propoxy]-4-oxobutanoic acid.
What is the SMILES notation for 4-[3-[4-tert-butyl-3-[3-(2,3,4-trimethoxyphenyl)octanoylamino]phenyl]propoxy]-4-oxobutanoic acid?
The canonical SMILES for 4-[3-[4-tert-butyl-3-[3-(2,3,4-trimethoxyphenyl)octanoylamino]phenyl]propoxy]-4-oxobutanoic acid is CCCCCC(CC(=O)Nc1cc(CCCOC(=O)CCC(=O)O)ccc1C(C)(C)C)c1ccc(OC)c(OC)c1OC.
What is the InChIKey of 4-[3-[4-tert-butyl-3-[3-(2,3,4-trimethoxyphenyl)octanoylamino]phenyl]propoxy]-4-oxobutanoic acid?
The InChIKey is UGOCUICQKXJYQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H49NO8/c1-8-9-10-13-24(25-15-17-28(40-5)33(42-7)32(25)41-6)22-29(36)35-27-21-23(14-16-26(27)34(2,3)4)12-11-20-43-31(39)19-18-30(37)38/h14-17,21,24H,8-13,18-20,22H2,1-7H3,(H,35,36)(H,37,38).
What are the key properties of 4-[3-[4-tert-butyl-3-[3-(2,3,4-trimethoxyphenyl)octanoylamino]phenyl]propoxy]-4-oxobutanoic acid?
4-[3-[4-tert-butyl-3-[3-(2,3,4-trimethoxyphenyl)octanoylamino]phenyl]propoxy]-4-oxobutanoic acid has a molecular weight of 599.77 g/mol, XLogP of 7.04, 18 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-tert-butyl-3-[3-(2,3,4-trimethoxyphenyl)octanoylamino]phenyl]propoxy]-4-oxobutanoic acid is sourced from PubChem (CID 139706416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).