ethyl 2-(1,3-dioxan-2-ylidene)-2-[6-methyl-2-(4-nitrophenyl)quinolin-4-yl]acetate

C24H22N2O6 — CID 102321432

IUPACethyl 2-(1,3-dioxan-2-ylidene)-2-[6-methyl-2-(4-nitrophenyl)quinolin-4-yl]acetate
SMILESCCOC(=O)C(=C1OCCCO1)c1cc(-c2ccc([N+](=O)[O-])cc2)nc2ccc(C)cc12
InChIInChI=1S/C24H22N2O6/c1-3-30-23(27)22(24-31-11-4-12-32-24)19-14-21(16-6-8-17(9-7-16)26(28)29)25-20-10-5-15(2)13-18(19)20/h5-10,13-14H,3-4,11-12H2,1-2H3
InChIKeyDMPAMABJIVEDDK-UHFFFAOYSA-N
MW434.45 g/mol
LogP4.79
Rot. Bonds5

About ethyl 2-(1,3-dioxan-2-ylidene)-2-[6-methyl-2-(4-nitrophenyl)quinolin-4-yl]acetate

ethyl 2-(1,3-dioxan-2-ylidene)-2-[6-methyl-2-(4-nitrophenyl)quinolin-4-yl]acetate (PubChem CID 102321432) has the molecular formula C24H22N2O6 and a molecular weight of 434.45 g/mol. Its IUPAC name is ethyl 2-(1,3-dioxan-2-ylidene)-2-[6-methyl-2-(4-nitrophenyl)quinolin-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-(1,3-dioxan-2-ylidene)-2-[6-methyl-2-(4-nitrophenyl)quinolin-4-yl]acetate
PubChem CID102321432
Molecular FormulaC24H22N2O6
Molecular Weight434.45 g/mol
Exact Mass434.15
IUPAC Nameethyl 2-(1,3-dioxan-2-ylidene)-2-[6-methyl-2-(4-nitrophenyl)quinolin-4-yl]acetate
SMILESCCOC(=O)C(=C1OCCCO1)c1cc(-c2ccc([N+](=O)[O-])cc2)nc2ccc(C)cc12
InChIInChI=1S/C24H22N2O6/c1-3-30-23(27)22(24-31-11-4-12-32-24)19-14-21(16-6-8-17(9-7-16)26(28)29)25-20-10-5-15(2)13-18(19)20/h5-10,13-14H,3-4,11-12H2,1-2H3
InChIKeyDMPAMABJIVEDDK-UHFFFAOYSA-N
XLogP4.79
TPSA100.79 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.45
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[2-(3-nitrophenyl)-2-oxoethyl] 2-[4-(2,5-dimethylpyrrol-1-yl)phenyl]-6-methylquinoline-4-carboxylate
CID 4681017
2-[6-methyl-2-(4-nitrophenyl)quinolin-4-yl]aniline
CID 155387923
methyl 2-[2-(4-methylphenyl)-6-nitroquinolin-4-yl]oxyacetate
CID 46507429
2-(4-ethylphenyl)-6-methylquinoline-4-carboxylic acid
CID 1225955
8-(4-ethoxyphenyl)-3,4-dihydro-2H-[1,4]dioxepino[2,3-g]quinoline-10-carboxylic acid
CID 18073739
ethyl 2-(1,3-dithian-2-ylidene)-2-(6-methyl-2-thiophen-2-ylquinolin-4-yl)acetate
CID 16732820
N-ethoxy-6-methyl-2-phenylquinoline-4-carboxamide
CID 31098936
6-methyl-N-(3-nitrophenyl)-2-phenylquinoline-4-carboxamide
CID 1122087
6-acetyl-N-[(4-methylphenyl)carbamoyl]-2-(4-nitrophenyl)quinoline-4-carboxamide
CID 11754377
ethyl 3-(4-nitrophenyl)-1,2-oxazole-5-carboxylate
CID 949375
2-methyl-6-nitroquinoline-4-carboxamide
CID 22397065
6-methyl-2-(4-pyrrolidin-1-ylphenyl)quinoline-4-carboxylic acid
CID 168514407

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(1,3-dioxan-2-ylidene)-2-[6-methyl-2-(4-nitrophenyl)quinolin-4-yl]acetate?
The IUPAC name of ethyl 2-(1,3-dioxan-2-ylidene)-2-[6-methyl-2-(4-nitrophenyl)quinolin-4-yl]acetate (CID 102321432) is ethyl 2-(1,3-dioxan-2-ylidene)-2-[6-methyl-2-(4-nitrophenyl)quinolin-4-yl]acetate.
What is the SMILES notation for ethyl 2-(1,3-dioxan-2-ylidene)-2-[6-methyl-2-(4-nitrophenyl)quinolin-4-yl]acetate?
The canonical SMILES for ethyl 2-(1,3-dioxan-2-ylidene)-2-[6-methyl-2-(4-nitrophenyl)quinolin-4-yl]acetate is CCOC(=O)C(=C1OCCCO1)c1cc(-c2ccc([N+](=O)[O-])cc2)nc2ccc(C)cc12.
What is the InChIKey of ethyl 2-(1,3-dioxan-2-ylidene)-2-[6-methyl-2-(4-nitrophenyl)quinolin-4-yl]acetate?
The InChIKey is DMPAMABJIVEDDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N2O6/c1-3-30-23(27)22(24-31-11-4-12-32-24)19-14-21(16-6-8-17(9-7-16)26(28)29)25-20-10-5-15(2)13-18(19)20/h5-10,13-14H,3-4,11-12H2,1-2H3.
What are the key properties of ethyl 2-(1,3-dioxan-2-ylidene)-2-[6-methyl-2-(4-nitrophenyl)quinolin-4-yl]acetate?
ethyl 2-(1,3-dioxan-2-ylidene)-2-[6-methyl-2-(4-nitrophenyl)quinolin-4-yl]acetate has a molecular weight of 434.45 g/mol, XLogP of 4.79, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(1,3-dioxan-2-ylidene)-2-[6-methyl-2-(4-nitrophenyl)quinolin-4-yl]acetate is sourced from PubChem (CID 102321432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).