(E)-3-[3-(quinolin-2-ylmethyl)quinolin-2-yl]prop-2-enoic acid

C22H16N2O2 — CID 6478451

IUPAC(E)-3-[3-(quinolin-2-ylmethyl)quinolin-2-yl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1nc2ccccc2cc1Cc1ccc2ccccc2n1
InChIInChI=1S/C22H16N2O2/c25-22(26)12-11-21-17(13-16-6-2-4-8-20(16)24-21)14-18-10-9-15-5-1-3-7-19(15)23-18/h1-13H,14H2,(H,25,26)/b12-11+
InChIKeyCGECUEDTLZXUDQ-VAWYXSNFSA-N
MW340.38 g/mol
LogP4.47
Rot. Bonds4

About (E)-3-[3-(quinolin-2-ylmethyl)quinolin-2-yl]prop-2-enoic acid

(E)-3-[3-(quinolin-2-ylmethyl)quinolin-2-yl]prop-2-enoic acid (PubChem CID 6478451) has the molecular formula C22H16N2O2 and a molecular weight of 340.38 g/mol. Its IUPAC name is (E)-3-[3-(quinolin-2-ylmethyl)quinolin-2-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-(quinolin-2-ylmethyl)quinolin-2-yl]prop-2-enoic acid
PubChem CID6478451
Molecular FormulaC22H16N2O2
Molecular Weight340.38 g/mol
Exact Mass340.12
IUPAC Name(E)-3-[3-(quinolin-2-ylmethyl)quinolin-2-yl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1nc2ccccc2cc1Cc1ccc2ccccc2n1
InChIInChI=1S/C22H16N2O2/c25-22(26)12-11-21-17(13-16-6-2-4-8-20(16)24-21)14-18-10-9-15-5-1-3-7-19(15)23-18/h1-13H,14H2,(H,25,26)/b12-11+
InChIKeyCGECUEDTLZXUDQ-VAWYXSNFSA-N
XLogP4.47
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.38
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(2-Quinolinyl)-2-propenoic acid
CID 712919
2,2'-Biquinoline
CID 8412
2-[(E)-2-(2-quinolyl)vinyl]quinoline
CID 6475238
(2E)-3-(quinolin-3-yl)prop-2-enoic acid
CID 1472291
2,2'-Bi-4-lepidine
CID 2827924
N-(9-Acridinyl)maleimide
CID 3016496
(1E,4E)-1,5-di(quinolin-4-yl)penta-1,4-dien-3-one
CID 122177408
(1E,3E,6E,8E)-1,9-di(quinolin-4-yl)nona-1,3,6,8-tetraen-5-one
CID 132601743
Pyruvate Carboxylase-IN-4
CID 136678191
(E)-4-[4-(2-methylquinolin-4-yl)piperazin-1-yl]-4-oxobut-2-enoic acid
CID 6090843
Pitavastatin Impurity 48
CID 137635227
Methyl (E)-3-(2-quinolinyl)-2-propenoate
CID 6479253

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-(quinolin-2-ylmethyl)quinolin-2-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3-(quinolin-2-ylmethyl)quinolin-2-yl]prop-2-enoic acid (CID 6478451) is (E)-3-[3-(quinolin-2-ylmethyl)quinolin-2-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-(quinolin-2-ylmethyl)quinolin-2-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3-(quinolin-2-ylmethyl)quinolin-2-yl]prop-2-enoic acid is O=C(O)/C=C/c1nc2ccccc2cc1Cc1ccc2ccccc2n1.
What is the InChIKey of (E)-3-[3-(quinolin-2-ylmethyl)quinolin-2-yl]prop-2-enoic acid?
The InChIKey is CGECUEDTLZXUDQ-VAWYXSNFSA-N. The full InChI is InChI=1S/C22H16N2O2/c25-22(26)12-11-21-17(13-16-6-2-4-8-20(16)24-21)14-18-10-9-15-5-1-3-7-19(15)23-18/h1-13H,14H2,(H,25,26)/b12-11+.
What are the key properties of (E)-3-[3-(quinolin-2-ylmethyl)quinolin-2-yl]prop-2-enoic acid?
(E)-3-[3-(quinolin-2-ylmethyl)quinolin-2-yl]prop-2-enoic acid has a molecular weight of 340.38 g/mol, XLogP of 4.47, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-(quinolin-2-ylmethyl)quinolin-2-yl]prop-2-enoic acid is sourced from PubChem (CID 6478451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).