(E)-3-[5-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)furan-2-yl]but-2-enoic acid

C18H19NO3 — CID 82543782

IUPAC(E)-3-[5-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)furan-2-yl]but-2-enoic acid
SMILESC/C(=C\C(=O)O)c1ccc(-c2ccc3c(c2)CCCN3C)o1
InChIInChI=1S/C18H19NO3/c1-12(10-18(20)21)16-7-8-17(22-16)14-5-6-15-13(11-14)4-3-9-19(15)2/h5-8,10-11H,3-4,9H2,1-2H3,(H,20,21)/b12-10+
InChIKeyCRUXMASUYUCOHC-ZRDIBKRKSA-N
MW297.35 g/mol
LogP3.82
Rot. Bonds3

About (E)-3-[5-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)furan-2-yl]but-2-enoic acid

(E)-3-[5-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)furan-2-yl]but-2-enoic acid (PubChem CID 82543782) has the molecular formula C18H19NO3 and a molecular weight of 297.35 g/mol. Its IUPAC name is (E)-3-[5-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)furan-2-yl]but-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[5-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)furan-2-yl]but-2-enoic acid
PubChem CID82543782
Molecular FormulaC18H19NO3
Molecular Weight297.35 g/mol
Exact Mass297.14
IUPAC Name(E)-3-[5-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)furan-2-yl]but-2-enoic acid
SMILESC/C(=C\C(=O)O)c1ccc(-c2ccc3c(c2)CCCN3C)o1
InChIInChI=1S/C18H19NO3/c1-12(10-18(20)21)16-7-8-17(22-16)14-5-6-15-13(11-14)4-3-9-19(15)2/h5-8,10-11H,3-4,9H2,1-2H3,(H,20,21)/b12-10+
InChIKeyCRUXMASUYUCOHC-ZRDIBKRKSA-N
XLogP3.82
TPSA53.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.35
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (E)-3-[5-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)furan-2-yl]but-2-enoic acid with MolForge

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Related Compounds

1-[4-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)phenyl]propan-2-one
CID 82540729
(E)-3-[4-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)phenyl]pent-2-enoic acid
CID 110447148
(E)-3-[5-(4-chlorophenyl)furan-2-yl]but-2-enoic acid
CID 82543970
3-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-1,2-oxazole-5-carboxylic acid
CID 55035014
3-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)prop-2-enoic acid
CID 57367649
(E)-3-[5-(3-chloro-4-fluorophenyl)furan-2-yl]but-2-enoic acid
CID 82543829
3-methyl-7-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)octa-2,4,6-trienoic acid
CID 54052728
(E)-3-[5-(3-chlorophenyl)furan-2-yl]but-2-enoic acid
CID 82543979
2-[5-(1-acetyl-3,4-dihydro-2H-quinolin-6-yl)furan-2-yl]acetic acid
CID 82368579
[4-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)phenyl]methanamine
CID 39226329
3-[5-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)furan-2-yl]butan-1-amine
CID 82542289
5-methyl-2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-1,3-thiazole-4-carboxylic acid
CID 115422452

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)furan-2-yl]but-2-enoic acid?
The IUPAC name of (E)-3-[5-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)furan-2-yl]but-2-enoic acid (CID 82543782) is (E)-3-[5-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)furan-2-yl]but-2-enoic acid.
What is the SMILES notation for (E)-3-[5-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)furan-2-yl]but-2-enoic acid?
The canonical SMILES for (E)-3-[5-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)furan-2-yl]but-2-enoic acid is C/C(=C\C(=O)O)c1ccc(-c2ccc3c(c2)CCCN3C)o1.
What is the InChIKey of (E)-3-[5-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)furan-2-yl]but-2-enoic acid?
The InChIKey is CRUXMASUYUCOHC-ZRDIBKRKSA-N. The full InChI is InChI=1S/C18H19NO3/c1-12(10-18(20)21)16-7-8-17(22-16)14-5-6-15-13(11-14)4-3-9-19(15)2/h5-8,10-11H,3-4,9H2,1-2H3,(H,20,21)/b12-10+.
What are the key properties of (E)-3-[5-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)furan-2-yl]but-2-enoic acid?
(E)-3-[5-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)furan-2-yl]but-2-enoic acid has a molecular weight of 297.35 g/mol, XLogP of 3.82, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)furan-2-yl]but-2-enoic acid is sourced from PubChem (CID 82543782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).