3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoic acid;3-ethyl-2-propylquinolin-4-amine

C31H44N2O3 — CID 3095493

IUPAC3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoic acid;3-ethyl-2-propylquinolin-4-amine
SMILESCC(C)(C)c1cc(CCC(=O)O)cc(C(C)(C)C)c1O.CCCc1nc2ccccc2c(N)c1CC
InChIInChI=1S/C17H26O3.C14H18N2/c1-16(2,3)12-9-11(7-8-14(18)19)10-13(15(12)20)17(4,5)6;1-3-7-12-10(4-2)14(15)11-8-5-6-9-13(11)16-12/h9-10,20H,7-8H2,1-6H3,(H,18,19);5-6,8-9H,3-4,7H2,1-2H3,(H2,15,16)
InChIKeyPPUSFYSETGBHKW-UHFFFAOYSA-N
MW492.70 g/mol
LogP7.34
Rot. Bonds6

About 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoic acid;3-ethyl-2-propylquinolin-4-amine

3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoic acid;3-ethyl-2-propylquinolin-4-amine (PubChem CID 3095493) has the molecular formula C31H44N2O3 and a molecular weight of 492.70 g/mol. Its IUPAC name is 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoic acid;3-ethyl-2-propylquinolin-4-amine.

Molecular Properties

Compound Name3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoic acid;3-ethyl-2-propylquinolin-4-amine
PubChem CID3095493
Molecular FormulaC31H44N2O3
Molecular Weight492.70 g/mol
Exact Mass492.34
IUPAC Name3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoic acid;3-ethyl-2-propylquinolin-4-amine
SMILESCC(C)(C)c1cc(CCC(=O)O)cc(C(C)(C)C)c1O.CCCc1nc2ccccc2c(N)c1CC
InChIInChI=1S/C17H26O3.C14H18N2/c1-16(2,3)12-9-11(7-8-14(18)19)10-13(15(12)20)17(4,5)6;1-3-7-12-10(4-2)14(15)11-8-5-6-9-13(11)16-12/h9-10,20H,7-8H2,1-6H3,(H,18,19);5-6,8-9H,3-4,7H2,1-2H3,(H2,15,16)
InChIKeyPPUSFYSETGBHKW-UHFFFAOYSA-N
XLogP7.34
TPSA96.44 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.70
LogP ≤ 57.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoic acid;3-ethyl-2-propylquinolin-4-amine?
The IUPAC name of 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoic acid;3-ethyl-2-propylquinolin-4-amine (CID 3095493) is 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoic acid;3-ethyl-2-propylquinolin-4-amine.
What is the SMILES notation for 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoic acid;3-ethyl-2-propylquinolin-4-amine?
The canonical SMILES for 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoic acid;3-ethyl-2-propylquinolin-4-amine is CC(C)(C)c1cc(CCC(=O)O)cc(C(C)(C)C)c1O.CCCc1nc2ccccc2c(N)c1CC.
What is the InChIKey of 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoic acid;3-ethyl-2-propylquinolin-4-amine?
The InChIKey is PPUSFYSETGBHKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26O3.C14H18N2/c1-16(2,3)12-9-11(7-8-14(18)19)10-13(15(12)20)17(4,5)6;1-3-7-12-10(4-2)14(15)11-8-5-6-9-13(11)16-12/h9-10,20H,7-8H2,1-6H3,(H,18,19);5-6,8-9H,3-4,7H2,1-2H3,(H2,15,16).
What are the key properties of 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoic acid;3-ethyl-2-propylquinolin-4-amine?
3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoic acid;3-ethyl-2-propylquinolin-4-amine has a molecular weight of 492.70 g/mol, XLogP of 7.34, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoic acid;3-ethyl-2-propylquinolin-4-amine is sourced from PubChem (CID 3095493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).