(E)-3-[1,4-di(propan-2-yl)-2,3-dihydroquinoxalin-6-yl]but-2-enoate

C18H25N2O2- — CID 18466841

IUPAC(E)-3-[1,4-di(propan-2-yl)-2,3-dihydroquinoxalin-6-yl]but-2-enoate
SMILESC/C(=C\C(=O)[O-])c1ccc2c(c1)N(C(C)C)CCN2C(C)C
InChIInChI=1S/C18H26N2O2/c1-12(2)19-8-9-20(13(3)4)17-11-15(6-7-16(17)19)14(5)10-18(21)22/h6-7,10-13H,8-9H2,1-5H3,(H,21,22)/p-1/b14-10+
InChIKeyYFSPHBABBANZJY-GXDHUFHOSA-M
MW301.41 g/mol
LogP2.28
Rot. Bonds4

About (E)-3-[1,4-di(propan-2-yl)-2,3-dihydroquinoxalin-6-yl]but-2-enoate

(E)-3-[1,4-di(propan-2-yl)-2,3-dihydroquinoxalin-6-yl]but-2-enoate (PubChem CID 18466841) has the molecular formula C18H25N2O2- and a molecular weight of 301.41 g/mol. Its IUPAC name is (E)-3-[1,4-di(propan-2-yl)-2,3-dihydroquinoxalin-6-yl]but-2-enoate.

Molecular Properties

Compound Name(E)-3-[1,4-di(propan-2-yl)-2,3-dihydroquinoxalin-6-yl]but-2-enoate
PubChem CID18466841
Molecular FormulaC18H25N2O2-
Molecular Weight301.41 g/mol
Exact Mass301.19
IUPAC Name(E)-3-[1,4-di(propan-2-yl)-2,3-dihydroquinoxalin-6-yl]but-2-enoate
SMILESC/C(=C\C(=O)[O-])c1ccc2c(c1)N(C(C)C)CCN2C(C)C
InChIInChI=1S/C18H26N2O2/c1-12(2)19-8-9-20(13(3)4)17-11-15(6-7-16(17)19)14(5)10-18(21)22/h6-7,10-13H,8-9H2,1-5H3,(H,21,22)/p-1/b14-10+
InChIKeyYFSPHBABBANZJY-GXDHUFHOSA-M
XLogP2.28
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.41
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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Launch Full Analysis

Related Compounds

(E)-3-(1-propan-2-yl-3,4-dihydro-2H-quinolin-7-yl)but-2-enoate
CID 18466796
6-methyl-1,4-di(propan-2-yl)-2,3-dihydroquinoxaline
CID 22041393
(E)-3-(3-methyl-1-propan-2-yl-3,4-dihydro-2H-quinolin-6-yl)but-2-enoic acid
CID 18466743
3-phenylbut-2-enoate
CID 6995278
5-(1-propan-2-yl-3,4-dihydro-2H-quinolin-6-yl)hexa-2,4-dienal
CID 54148633
(2E,4E,6E)-6-fluoro-3-methyl-7-(1-propan-2-yl-2,3,4,5-tetrahydro-1-benzazepin-7-yl)octa-2,4,6-trienoic acid
CID 18466671
(E)-3-[4-[[4-[(E)-1-carboxylatoprop-1-en-2-yl]phenyl]methyl]phenyl]but-2-enoate;bis(tetramethylazanium)
CID 10552820
ethyl (2E,4E,6E)-7-(1-propan-2-yl-3,4-dihydro-2H-quinolin-6-yl)octa-2,4,6-trienoate
CID 15458564
methyl (2E,4E,6E)-6-fluoro-3-methyl-7-(1-propan-2-yl-2,3,4,5-tetrahydro-1-benzazepin-7-yl)octa-2,4,6-trienoate
CID 22091391
(Z)-3-(1,4-dimethyl-3,4-dihydro-2H-quinolin-6-yl)but-2-enoic acid
CID 70159553
6-propan-2-yl-1,2,3,4,4a,5-hexahydropyrazino[1,2-a]quinoxaline-8-carboxylic acid
CID 84642188
2-amino-3-(1-propan-2-yl-2,3-dihydroindol-5-yl)propanoic acid
CID 170880224

Frequently Asked Questions

What is the IUPAC name of (E)-3-[1,4-di(propan-2-yl)-2,3-dihydroquinoxalin-6-yl]but-2-enoate?
The IUPAC name of (E)-3-[1,4-di(propan-2-yl)-2,3-dihydroquinoxalin-6-yl]but-2-enoate (CID 18466841) is (E)-3-[1,4-di(propan-2-yl)-2,3-dihydroquinoxalin-6-yl]but-2-enoate.
What is the SMILES notation for (E)-3-[1,4-di(propan-2-yl)-2,3-dihydroquinoxalin-6-yl]but-2-enoate?
The canonical SMILES for (E)-3-[1,4-di(propan-2-yl)-2,3-dihydroquinoxalin-6-yl]but-2-enoate is C/C(=C\C(=O)[O-])c1ccc2c(c1)N(C(C)C)CCN2C(C)C.
What is the InChIKey of (E)-3-[1,4-di(propan-2-yl)-2,3-dihydroquinoxalin-6-yl]but-2-enoate?
The InChIKey is YFSPHBABBANZJY-GXDHUFHOSA-M. The full InChI is InChI=1S/C18H26N2O2/c1-12(2)19-8-9-20(13(3)4)17-11-15(6-7-16(17)19)14(5)10-18(21)22/h6-7,10-13H,8-9H2,1-5H3,(H,21,22)/p-1/b14-10+.
What are the key properties of (E)-3-[1,4-di(propan-2-yl)-2,3-dihydroquinoxalin-6-yl]but-2-enoate?
(E)-3-[1,4-di(propan-2-yl)-2,3-dihydroquinoxalin-6-yl]but-2-enoate has a molecular weight of 301.41 g/mol, XLogP of 2.28, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[1,4-di(propan-2-yl)-2,3-dihydroquinoxalin-6-yl]but-2-enoate is sourced from PubChem (CID 18466841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).