ethyl (E)-3-[4-(diethylamino)-2-methoxyphenyl]-2-(3-oxo-4H-quinoxalin-2-yl)prop-2-enoate

C24H27N3O4 — CID 101001380

IUPACethyl (E)-3-[4-(diethylamino)-2-methoxyphenyl]-2-(3-oxo-4H-quinoxalin-2-yl)prop-2-enoate
SMILESCCOC(=O)/C(=C/c1ccc(N(CC)CC)cc1OC)c1nc2ccccc2[nH]c1=O
InChIInChI=1S/C24H27N3O4/c1-5-27(6-2)17-13-12-16(21(15-17)30-4)14-18(24(29)31-7-3)22-23(28)26-20-11-9-8-10-19(20)25-22/h8-15H,5-7H2,1-4H3,(H,26,28)/b18-14+
InChIKeyGWKABHPMESLHSE-NBVRZTHBSA-N
MW421.50 g/mol
LogP3.88
Rot. Bonds8

About ethyl (E)-3-[4-(diethylamino)-2-methoxyphenyl]-2-(3-oxo-4H-quinoxalin-2-yl)prop-2-enoate

ethyl (E)-3-[4-(diethylamino)-2-methoxyphenyl]-2-(3-oxo-4H-quinoxalin-2-yl)prop-2-enoate (PubChem CID 101001380) has the molecular formula C24H27N3O4 and a molecular weight of 421.50 g/mol. Its IUPAC name is ethyl (E)-3-[4-(diethylamino)-2-methoxyphenyl]-2-(3-oxo-4H-quinoxalin-2-yl)prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[4-(diethylamino)-2-methoxyphenyl]-2-(3-oxo-4H-quinoxalin-2-yl)prop-2-enoate
PubChem CID101001380
Molecular FormulaC24H27N3O4
Molecular Weight421.50 g/mol
Exact Mass421.20
IUPAC Nameethyl (E)-3-[4-(diethylamino)-2-methoxyphenyl]-2-(3-oxo-4H-quinoxalin-2-yl)prop-2-enoate
SMILESCCOC(=O)/C(=C/c1ccc(N(CC)CC)cc1OC)c1nc2ccccc2[nH]c1=O
InChIInChI=1S/C24H27N3O4/c1-5-27(6-2)17-13-12-16(21(15-17)30-4)14-18(24(29)31-7-3)22-23(28)26-20-11-9-8-10-19(20)25-22/h8-15H,5-7H2,1-4H3,(H,26,28)/b18-14+
InChIKeyGWKABHPMESLHSE-NBVRZTHBSA-N
XLogP3.88
TPSA84.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.50
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

3-[(Z)-1-(4-methoxyphenyl)-3-oxo-3-phenylprop-1-en-2-yl]-1H-quinoxalin-2-one
CID 92929852
3-(1H-benzimidazol-2-yl)-7-(diethylamino)-1H-quinolin-2-one
CID 147955054
N,N-diethyl-3-oxo-4H-quinoxaline-2-carboxamide
CID 10444556
4-(1H-benzimidazol-2-yl)-N,N-diethyl-3-methylaniline
CID 168554266
2-(1H-benzimidazol-2-yl)-3-[4-(diethylamino)-2-propan-2-yloxyphenyl]prop-2-enenitrile
CID 2850763
3-[4-(diethylamino)-2-methoxyphenyl]-2-(6-methoxy-1H-benzimidazol-2-yl)prop-2-enenitrile
CID 2969073
(Z)-2-(1H-benzimidazol-2-yl)-3-[2-butoxy-4-(diethylamino)phenyl]prop-2-enenitrile
CID 18527077
ethyl 2-(1,3-benzoxazol-2-yl)-3-(2-methoxyphenyl)prop-2-enoate
CID 54088325
ethyl 6-methyl-3-oxo-4H-quinoxaline-2-carboxylate;ethyl 7-methyl-3-oxo-4H-quinoxaline-2-carboxylate
CID 123754273
ethyl 7-methyl-3-oxo-4H-quinoxaline-2-carboxylate
CID 18008890
ethyl (5Z)-5-[[4-(diethylamino)-2-methoxyphenyl]methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate
CID 137121033
ethyl (5S)-2-[[4-(diethylamino)-2-methoxyphenyl]methylidene]-5-(2-methoxynaphthalen-1-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 129443055

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[4-(diethylamino)-2-methoxyphenyl]-2-(3-oxo-4H-quinoxalin-2-yl)prop-2-enoate?
The IUPAC name of ethyl (E)-3-[4-(diethylamino)-2-methoxyphenyl]-2-(3-oxo-4H-quinoxalin-2-yl)prop-2-enoate (CID 101001380) is ethyl (E)-3-[4-(diethylamino)-2-methoxyphenyl]-2-(3-oxo-4H-quinoxalin-2-yl)prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[4-(diethylamino)-2-methoxyphenyl]-2-(3-oxo-4H-quinoxalin-2-yl)prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[4-(diethylamino)-2-methoxyphenyl]-2-(3-oxo-4H-quinoxalin-2-yl)prop-2-enoate is CCOC(=O)/C(=C/c1ccc(N(CC)CC)cc1OC)c1nc2ccccc2[nH]c1=O.
What is the InChIKey of ethyl (E)-3-[4-(diethylamino)-2-methoxyphenyl]-2-(3-oxo-4H-quinoxalin-2-yl)prop-2-enoate?
The InChIKey is GWKABHPMESLHSE-NBVRZTHBSA-N. The full InChI is InChI=1S/C24H27N3O4/c1-5-27(6-2)17-13-12-16(21(15-17)30-4)14-18(24(29)31-7-3)22-23(28)26-20-11-9-8-10-19(20)25-22/h8-15H,5-7H2,1-4H3,(H,26,28)/b18-14+.
What are the key properties of ethyl (E)-3-[4-(diethylamino)-2-methoxyphenyl]-2-(3-oxo-4H-quinoxalin-2-yl)prop-2-enoate?
ethyl (E)-3-[4-(diethylamino)-2-methoxyphenyl]-2-(3-oxo-4H-quinoxalin-2-yl)prop-2-enoate has a molecular weight of 421.50 g/mol, XLogP of 3.88, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[4-(diethylamino)-2-methoxyphenyl]-2-(3-oxo-4H-quinoxalin-2-yl)prop-2-enoate is sourced from PubChem (CID 101001380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).