(E)-3-(3-methyl-1-propan-2-yl-3,4-dihydro-2H-quinolin-6-yl)but-2-enoic acid

C17H23NO2 — CID 18466743

IUPAC(E)-3-(3-methyl-1-propan-2-yl-3,4-dihydro-2H-quinolin-6-yl)but-2-enoic acid
SMILESC/C(=C\C(=O)O)c1ccc2c(c1)CC(C)CN2C(C)C
InChIInChI=1S/C17H23NO2/c1-11(2)18-10-12(3)7-15-9-14(5-6-16(15)18)13(4)8-17(19)20/h5-6,8-9,11-12H,7,10H2,1-4H3,(H,19,20)/b13-8+
InChIKeyWRJDTXSOVFPFJP-MDWZMJQESA-N
MW273.38 g/mol
LogP3.58
Rot. Bonds3

About (E)-3-(3-methyl-1-propan-2-yl-3,4-dihydro-2H-quinolin-6-yl)but-2-enoic acid

(E)-3-(3-methyl-1-propan-2-yl-3,4-dihydro-2H-quinolin-6-yl)but-2-enoic acid (PubChem CID 18466743) has the molecular formula C17H23NO2 and a molecular weight of 273.38 g/mol. Its IUPAC name is (E)-3-(3-methyl-1-propan-2-yl-3,4-dihydro-2H-quinolin-6-yl)but-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(3-methyl-1-propan-2-yl-3,4-dihydro-2H-quinolin-6-yl)but-2-enoic acid
PubChem CID18466743
Molecular FormulaC17H23NO2
Molecular Weight273.38 g/mol
Exact Mass273.17
IUPAC Name(E)-3-(3-methyl-1-propan-2-yl-3,4-dihydro-2H-quinolin-6-yl)but-2-enoic acid
SMILESC/C(=C\C(=O)O)c1ccc2c(c1)CC(C)CN2C(C)C
InChIInChI=1S/C17H23NO2/c1-11(2)18-10-12(3)7-15-9-14(5-6-16(15)18)13(4)8-17(19)20/h5-6,8-9,11-12H,7,10H2,1-4H3,(H,19,20)/b13-8+
InChIKeyWRJDTXSOVFPFJP-MDWZMJQESA-N
XLogP3.58
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.38
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-methyl-1-propan-2-yl-3,4-dihydro-2H-quinolin-6-yl)but-2-enoic acid?
The IUPAC name of (E)-3-(3-methyl-1-propan-2-yl-3,4-dihydro-2H-quinolin-6-yl)but-2-enoic acid (CID 18466743) is (E)-3-(3-methyl-1-propan-2-yl-3,4-dihydro-2H-quinolin-6-yl)but-2-enoic acid.
What is the SMILES notation for (E)-3-(3-methyl-1-propan-2-yl-3,4-dihydro-2H-quinolin-6-yl)but-2-enoic acid?
The canonical SMILES for (E)-3-(3-methyl-1-propan-2-yl-3,4-dihydro-2H-quinolin-6-yl)but-2-enoic acid is C/C(=C\C(=O)O)c1ccc2c(c1)CC(C)CN2C(C)C.
What is the InChIKey of (E)-3-(3-methyl-1-propan-2-yl-3,4-dihydro-2H-quinolin-6-yl)but-2-enoic acid?
The InChIKey is WRJDTXSOVFPFJP-MDWZMJQESA-N. The full InChI is InChI=1S/C17H23NO2/c1-11(2)18-10-12(3)7-15-9-14(5-6-16(15)18)13(4)8-17(19)20/h5-6,8-9,11-12H,7,10H2,1-4H3,(H,19,20)/b13-8+.
What are the key properties of (E)-3-(3-methyl-1-propan-2-yl-3,4-dihydro-2H-quinolin-6-yl)but-2-enoic acid?
(E)-3-(3-methyl-1-propan-2-yl-3,4-dihydro-2H-quinolin-6-yl)but-2-enoic acid has a molecular weight of 273.38 g/mol, XLogP of 3.58, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-methyl-1-propan-2-yl-3,4-dihydro-2H-quinolin-6-yl)but-2-enoic acid is sourced from PubChem (CID 18466743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).