tert-butyl 2-[2-(5,7-dihydroxy-1,2,3,4-tetrahydroquinolin-8-yl)-4-methylcyclohex-3-en-1-yl]prop-2-enoate;ethanol

C25H37NO5 — CID 155588488

IUPACtert-butyl 2-[2-(5,7-dihydroxy-1,2,3,4-tetrahydroquinolin-8-yl)-4-methylcyclohex-3-en-1-yl]prop-2-enoate;ethanol
SMILESC=C(C(=O)OC(C)(C)C)C1CCC(C)=CC1c1c(O)cc(O)c2c1NCCC2.CCO
InChIInChI=1S/C23H31NO4.C2H6O/c1-13-8-9-15(14(2)22(27)28-23(3,4)5)17(11-13)20-19(26)12-18(25)16-7-6-10-24-21(16)20;1-2-3/h11-12,15,17,24-26H,2,6-10H2,1,3-5H3;3H,2H2,1H3
InChIKeyCTQMOWAFNVJXHG-UHFFFAOYSA-N
MW431.57 g/mol
LogP4.79
Rot. Bonds3

About tert-butyl 2-[2-(5,7-dihydroxy-1,2,3,4-tetrahydroquinolin-8-yl)-4-methylcyclohex-3-en-1-yl]prop-2-enoate;ethanol

tert-butyl 2-[2-(5,7-dihydroxy-1,2,3,4-tetrahydroquinolin-8-yl)-4-methylcyclohex-3-en-1-yl]prop-2-enoate;ethanol (PubChem CID 155588488) has the molecular formula C25H37NO5 and a molecular weight of 431.57 g/mol. Its IUPAC name is tert-butyl 2-[2-(5,7-dihydroxy-1,2,3,4-tetrahydroquinolin-8-yl)-4-methylcyclohex-3-en-1-yl]prop-2-enoate;ethanol.

Molecular Properties

Compound Nametert-butyl 2-[2-(5,7-dihydroxy-1,2,3,4-tetrahydroquinolin-8-yl)-4-methylcyclohex-3-en-1-yl]prop-2-enoate;ethanol
PubChem CID155588488
Molecular FormulaC25H37NO5
Molecular Weight431.57 g/mol
Exact Mass431.27
IUPAC Nametert-butyl 2-[2-(5,7-dihydroxy-1,2,3,4-tetrahydroquinolin-8-yl)-4-methylcyclohex-3-en-1-yl]prop-2-enoate;ethanol
SMILESC=C(C(=O)OC(C)(C)C)C1CCC(C)=CC1c1c(O)cc(O)c2c1NCCC2.CCO
InChIInChI=1S/C23H31NO4.C2H6O/c1-13-8-9-15(14(2)22(27)28-23(3,4)5)17(11-13)20-19(26)12-18(25)16-7-6-10-24-21(16)20;1-2-3/h11-12,15,17,24-26H,2,6-10H2,1,3-5H3;3H,2H2,1H3
InChIKeyCTQMOWAFNVJXHG-UHFFFAOYSA-N
XLogP4.79
TPSA99.02 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.57
LogP ≤ 54.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-(5,7-dihydroxy-1,2,3,4-tetrahydroquinolin-8-yl)-4-methylcyclohex-3-en-1-yl]prop-2-enoate;ethanol?
The IUPAC name of tert-butyl 2-[2-(5,7-dihydroxy-1,2,3,4-tetrahydroquinolin-8-yl)-4-methylcyclohex-3-en-1-yl]prop-2-enoate;ethanol (CID 155588488) is tert-butyl 2-[2-(5,7-dihydroxy-1,2,3,4-tetrahydroquinolin-8-yl)-4-methylcyclohex-3-en-1-yl]prop-2-enoate;ethanol.
What is the SMILES notation for tert-butyl 2-[2-(5,7-dihydroxy-1,2,3,4-tetrahydroquinolin-8-yl)-4-methylcyclohex-3-en-1-yl]prop-2-enoate;ethanol?
The canonical SMILES for tert-butyl 2-[2-(5,7-dihydroxy-1,2,3,4-tetrahydroquinolin-8-yl)-4-methylcyclohex-3-en-1-yl]prop-2-enoate;ethanol is C=C(C(=O)OC(C)(C)C)C1CCC(C)=CC1c1c(O)cc(O)c2c1NCCC2.CCO.
What is the InChIKey of tert-butyl 2-[2-(5,7-dihydroxy-1,2,3,4-tetrahydroquinolin-8-yl)-4-methylcyclohex-3-en-1-yl]prop-2-enoate;ethanol?
The InChIKey is CTQMOWAFNVJXHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31NO4.C2H6O/c1-13-8-9-15(14(2)22(27)28-23(3,4)5)17(11-13)20-19(26)12-18(25)16-7-6-10-24-21(16)20;1-2-3/h11-12,15,17,24-26H,2,6-10H2,1,3-5H3;3H,2H2,1H3.
What are the key properties of tert-butyl 2-[2-(5,7-dihydroxy-1,2,3,4-tetrahydroquinolin-8-yl)-4-methylcyclohex-3-en-1-yl]prop-2-enoate;ethanol?
tert-butyl 2-[2-(5,7-dihydroxy-1,2,3,4-tetrahydroquinolin-8-yl)-4-methylcyclohex-3-en-1-yl]prop-2-enoate;ethanol has a molecular weight of 431.57 g/mol, XLogP of 4.79, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[2-(5,7-dihydroxy-1,2,3,4-tetrahydroquinolin-8-yl)-4-methylcyclohex-3-en-1-yl]prop-2-enoate;ethanol is sourced from PubChem (CID 155588488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).