(E)-2-cyano-3-(6-methyl-2-octoxyquinolin-3-yl)prop-2-enoic acid

C22H26N2O3 — CID 102134552

IUPAC(E)-2-cyano-3-(6-methyl-2-octoxyquinolin-3-yl)prop-2-enoic acid
SMILESCCCCCCCCOc1nc2ccc(C)cc2cc1/C=C(\C#N)C(=O)O
InChIInChI=1S/C22H26N2O3/c1-3-4-5-6-7-8-11-27-21-18(14-19(15-23)22(25)26)13-17-12-16(2)9-10-20(17)24-21/h9-10,12-14H,3-8,11H2,1-2H3,(H,25,26)/b19-14+
InChIKeyFDMVVZOWWJIJLU-XMHGGMMESA-N
MW366.46 g/mol
LogP5.27
Rot. Bonds10

About (E)-2-cyano-3-(6-methyl-2-octoxyquinolin-3-yl)prop-2-enoic acid

(E)-2-cyano-3-(6-methyl-2-octoxyquinolin-3-yl)prop-2-enoic acid (PubChem CID 102134552) has the molecular formula C22H26N2O3 and a molecular weight of 366.46 g/mol. Its IUPAC name is (E)-2-cyano-3-(6-methyl-2-octoxyquinolin-3-yl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-2-cyano-3-(6-methyl-2-octoxyquinolin-3-yl)prop-2-enoic acid
PubChem CID102134552
Molecular FormulaC22H26N2O3
Molecular Weight366.46 g/mol
Exact Mass366.19
IUPAC Name(E)-2-cyano-3-(6-methyl-2-octoxyquinolin-3-yl)prop-2-enoic acid
SMILESCCCCCCCCOc1nc2ccc(C)cc2cc1/C=C(\C#N)C(=O)O
InChIInChI=1S/C22H26N2O3/c1-3-4-5-6-7-8-11-27-21-18(14-19(15-23)22(25)26)13-17-12-16(2)9-10-20(17)24-21/h9-10,12-14H,3-8,11H2,1-2H3,(H,25,26)/b19-14+
InChIKeyFDMVVZOWWJIJLU-XMHGGMMESA-N
XLogP5.27
TPSA83.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.46
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (E)-2-cyano-3-(6-methyl-2-octoxyquinolin-3-yl)prop-2-enoic acid with MolForge

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Related Compounds

ethyl 3-(2-chloro-6-methylquinolin-3-yl)-2-cyanoprop-2-enoate
CID 865890
(E)-2-cyano-3-(4-decoxyphenyl)prop-2-enoic acid
CID 43833928
(E)-2-cyano-3-(2,4-dimethylphenyl)-N-octylprop-2-enamide
CID 2364647
6-[3-(2-carboxy-2-cyanoethenyl)-2-octoxyimidazo[1,2-a]pyridin-8-yl]oxyhexanoic acid
CID 139928782
(E)-3-[2-[4-[2-[(E)-2-carboxy-2-cyanoethenyl]phenoxy]butoxy]phenyl]-2-cyanoprop-2-enoic acid
CID 102013525
ethyl (E)-2-cyano-3-(2,4-dimethylphenyl)prop-2-enoate
CID 767569
3-[5-chloro-2-[2-(2,5-dimethylphenoxy)ethoxy]phenyl]-2-cyanoprop-2-enoic acid
CID 20990955
3,8-dimethyl-6-octoxyphenanthridine
CID 59683845
(E)-3-[4-(4-butoxyphenyl)phenyl]-2-cyanoprop-2-enoic acid
CID 146303487
ethyl (E)-3-(2-chloro-7-methylquinolin-3-yl)-2-cyanoprop-2-enoate
CID 865889
(Z)-2-cyano-3-(4-fluoro-2-methylphenyl)prop-2-enoic acid
CID 62124702
2-cyano-N-(2,4-dimethylphenyl)-3-(4-octoxyphenyl)prop-2-enamide
CID 4557148

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-(6-methyl-2-octoxyquinolin-3-yl)prop-2-enoic acid?
The IUPAC name of (E)-2-cyano-3-(6-methyl-2-octoxyquinolin-3-yl)prop-2-enoic acid (CID 102134552) is (E)-2-cyano-3-(6-methyl-2-octoxyquinolin-3-yl)prop-2-enoic acid.
What is the SMILES notation for (E)-2-cyano-3-(6-methyl-2-octoxyquinolin-3-yl)prop-2-enoic acid?
The canonical SMILES for (E)-2-cyano-3-(6-methyl-2-octoxyquinolin-3-yl)prop-2-enoic acid is CCCCCCCCOc1nc2ccc(C)cc2cc1/C=C(\C#N)C(=O)O.
What is the InChIKey of (E)-2-cyano-3-(6-methyl-2-octoxyquinolin-3-yl)prop-2-enoic acid?
The InChIKey is FDMVVZOWWJIJLU-XMHGGMMESA-N. The full InChI is InChI=1S/C22H26N2O3/c1-3-4-5-6-7-8-11-27-21-18(14-19(15-23)22(25)26)13-17-12-16(2)9-10-20(17)24-21/h9-10,12-14H,3-8,11H2,1-2H3,(H,25,26)/b19-14+.
What are the key properties of (E)-2-cyano-3-(6-methyl-2-octoxyquinolin-3-yl)prop-2-enoic acid?
(E)-2-cyano-3-(6-methyl-2-octoxyquinolin-3-yl)prop-2-enoic acid has a molecular weight of 366.46 g/mol, XLogP of 5.27, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-3-(6-methyl-2-octoxyquinolin-3-yl)prop-2-enoic acid is sourced from PubChem (CID 102134552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).