methyl 4-[3-(6-nitro-2-oxochromen-3-yl)-3-oxoprop-1-enyl]benzoate

C20H13NO7 — CID 5055933

IUPACmethyl 4-[3-(6-nitro-2-oxochromen-3-yl)-3-oxoprop-1-enyl]benzoate
SMILESCOC(=O)c1ccc(C=CC(=O)c2cc3cc([N+](=O)[O-])ccc3oc2=O)cc1
InChIInChI=1S/C20H13NO7/c1-27-19(23)13-5-2-12(3-6-13)4-8-17(22)16-11-14-10-15(21(25)26)7-9-18(14)28-20(16)24/h2-11H,1H3
InChIKeyLUYGWMWDYXVZNA-UHFFFAOYSA-N
MW379.32 g/mol
LogP3.38
Rot. Bonds5

About methyl 4-[3-(6-nitro-2-oxochromen-3-yl)-3-oxoprop-1-enyl]benzoate

methyl 4-[3-(6-nitro-2-oxochromen-3-yl)-3-oxoprop-1-enyl]benzoate (PubChem CID 5055933) has the molecular formula C20H13NO7 and a molecular weight of 379.32 g/mol. Its IUPAC name is methyl 4-[3-(6-nitro-2-oxochromen-3-yl)-3-oxoprop-1-enyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[3-(6-nitro-2-oxochromen-3-yl)-3-oxoprop-1-enyl]benzoate
PubChem CID5055933
Molecular FormulaC20H13NO7
Molecular Weight379.32 g/mol
Exact Mass379.07
IUPAC Namemethyl 4-[3-(6-nitro-2-oxochromen-3-yl)-3-oxoprop-1-enyl]benzoate
SMILESCOC(=O)c1ccc(C=CC(=O)c2cc3cc([N+](=O)[O-])ccc3oc2=O)cc1
InChIInChI=1S/C20H13NO7/c1-27-19(23)13-5-2-12(3-6-13)4-8-17(22)16-11-14-10-15(21(25)26)7-9-18(14)28-20(16)24/h2-11H,1H3
InChIKeyLUYGWMWDYXVZNA-UHFFFAOYSA-N
XLogP3.38
TPSA116.72 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.32
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 4-[3-(6-nitro-2-oxochromen-3-yl)-3-oxoprop-1-enyl]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 4-[(E)-3-(6-hydroxy-2-oxochromen-3-yl)-3-oxoprop-1-enyl]benzoate
CID 72707590
methyl 4-[3-(4-nitrophenyl)-3-oxoprop-1-enyl]benzoate
CID 3918365
methyl 4-methyl-3-[(6-nitro-2-oxochromene-3-carbonyl)amino]benzoate
CID 1247170
methyl 4-[(E)-2-(5-nitro-1,3-benzoxazol-2-yl)ethenyl]benzoate
CID 8832258
3-[(E)-3-(3-nitrophenyl)prop-2-enoyl]chromen-2-one
CID 6010921
2-[3-(4-nitrophenyl)prop-2-enoyl]benzo[f]chromen-3-one
CID 71334579
[2-(4-methoxyphenyl)-2-oxoethyl] 6-nitro-2-oxochromene-3-carboxylate
CID 16645467
6-nitro-2-oxochromene-3-carbonyl chloride
CID 12764546
[(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 6-nitro-2-oxochromene-3-carboxylate
CID 40840411
methyl 4-[(E)-3-(4-nitrophenyl)prop-2-enoyl]oxybenzoate
CID 2404751
4-[(6-nitro-2-oxochromene-3-carbonyl)amino]benzoate
CID 6971912
4-methoxy-N-(6-nitro-2-oxochromen-3-yl)benzamide
CID 827907

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-(6-nitro-2-oxochromen-3-yl)-3-oxoprop-1-enyl]benzoate?
The IUPAC name of methyl 4-[3-(6-nitro-2-oxochromen-3-yl)-3-oxoprop-1-enyl]benzoate (CID 5055933) is methyl 4-[3-(6-nitro-2-oxochromen-3-yl)-3-oxoprop-1-enyl]benzoate.
What is the SMILES notation for methyl 4-[3-(6-nitro-2-oxochromen-3-yl)-3-oxoprop-1-enyl]benzoate?
The canonical SMILES for methyl 4-[3-(6-nitro-2-oxochromen-3-yl)-3-oxoprop-1-enyl]benzoate is COC(=O)c1ccc(C=CC(=O)c2cc3cc([N+](=O)[O-])ccc3oc2=O)cc1.
What is the InChIKey of methyl 4-[3-(6-nitro-2-oxochromen-3-yl)-3-oxoprop-1-enyl]benzoate?
The InChIKey is LUYGWMWDYXVZNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13NO7/c1-27-19(23)13-5-2-12(3-6-13)4-8-17(22)16-11-14-10-15(21(25)26)7-9-18(14)28-20(16)24/h2-11H,1H3.
What are the key properties of methyl 4-[3-(6-nitro-2-oxochromen-3-yl)-3-oxoprop-1-enyl]benzoate?
methyl 4-[3-(6-nitro-2-oxochromen-3-yl)-3-oxoprop-1-enyl]benzoate has a molecular weight of 379.32 g/mol, XLogP of 3.38, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-(6-nitro-2-oxochromen-3-yl)-3-oxoprop-1-enyl]benzoate is sourced from PubChem (CID 5055933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).