(E)-3-[4-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)phenyl]pent-2-enoic acid

C21H23NO2 — CID 110447148

IUPAC(E)-3-[4-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)phenyl]pent-2-enoic acid
SMILESCC/C(=C\C(=O)O)c1ccc(-c2ccc3c(c2)CCCN3C)cc1
InChIInChI=1S/C21H23NO2/c1-3-15(14-21(23)24)16-6-8-17(9-7-16)18-10-11-20-19(13-18)5-4-12-22(20)2/h6-11,13-14H,3-5,12H2,1-2H3,(H,23,24)/b15-14+
InChIKeyZALOFNMKNLAVPC-CCEZHUSRSA-N
MW321.42 g/mol
LogP4.61
Rot. Bonds4

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

(E)-3-[4-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)phenyl]pent-2-enoic acid (PubChem CID 110447148) has the molecular formula C21H23NO2 and a molecular weight of 321.42 g/mol. Its IUPAC name is (E)-3-[4-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)phenyl]pent-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)phenyl]pent-2-enoic acid
PubChem CID110447148
Molecular FormulaC21H23NO2
Molecular Weight321.42 g/mol
Exact Mass321.17
IUPAC Name(E)-3-[4-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)phenyl]pent-2-enoic acid
SMILESCC/C(=C\C(=O)O)c1ccc(-c2ccc3c(c2)CCCN3C)cc1
InChIInChI=1S/C21H23NO2/c1-3-15(14-21(23)24)16-6-8-17(9-7-16)18-10-11-20-19(13-18)5-4-12-22(20)2/h6-11,13-14H,3-5,12H2,1-2H3,(H,23,24)/b15-14+
InChIKeyZALOFNMKNLAVPC-CCEZHUSRSA-N
XLogP4.61
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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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-[5-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)furan-2-yl]but-2-enoic acid
CID 82543782
4-[(E)-1-carboxybut-1-en-2-yl]benzoic acid
CID 83959454
[4-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)phenyl]methanamine
CID 39226329
3-methyl-7-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)octa-2,4,6-trienoic acid
CID 54052728
3-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)prop-2-enoic acid
CID 57367649
N-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]propanamide
CID 51099812
(E)-3-[4-(pyrrolidine-1-carbonyl)phenyl]pent-2-enoic acid
CID 83959554
fluoro 1-methyl-3,4-dihydro-2H-quinoline-6-carboxylate
CID 142338422
1-[4-(1-acetyl-2,3-dihydroindol-5-yl)phenyl]propan-1-one
CID 82540698
3-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-1,2-oxazole-5-carboxylic acid
CID 55035014
1-methyl-6-pyrimidin-5-yl-3,4-dihydro-2H-quinoline
CID 121385714

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)phenyl]pent-2-enoic acid?
The IUPAC name of (E)-3-[4-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)phenyl]pent-2-enoic acid (CID 110447148) is (E)-3-[4-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)phenyl]pent-2-enoic acid.
What is the SMILES notation for (E)-3-[4-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)phenyl]pent-2-enoic acid?
The canonical SMILES for (E)-3-[4-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)phenyl]pent-2-enoic acid is CC/C(=C\C(=O)O)c1ccc(-c2ccc3c(c2)CCCN3C)cc1.
What is the InChIKey of (E)-3-[4-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)phenyl]pent-2-enoic acid?
The InChIKey is ZALOFNMKNLAVPC-CCEZHUSRSA-N. The full InChI is InChI=1S/C21H23NO2/c1-3-15(14-21(23)24)16-6-8-17(9-7-16)18-10-11-20-19(13-18)5-4-12-22(20)2/h6-11,13-14H,3-5,12H2,1-2H3,(H,23,24)/b15-14+.
What are the key properties of (E)-3-[4-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)phenyl]pent-2-enoic acid?
(E)-3-[4-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)phenyl]pent-2-enoic acid has a molecular weight of 321.42 g/mol, XLogP of 4.61, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)phenyl]pent-2-enoic acid is sourced from PubChem (CID 110447148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).