ethyl 4-[1-(4-nitrophenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate

C26H18N2O7 — CID 18852059

IUPACethyl 4-[1-(4-nitrophenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate
SMILESCCOC(=O)c1ccc(N2C(=O)c3oc4ccccc4c(=O)c3C2c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C26H18N2O7/c1-2-34-26(31)16-9-11-17(12-10-16)27-22(15-7-13-18(14-8-15)28(32)33)21-23(29)19-5-3-4-6-20(19)35-24(21)25(27)30/h3-14,22H,2H2,1H3
InChIKeyPXMZLLWXYSKEOM-UHFFFAOYSA-N
MW470.44 g/mol
LogP4.63
Rot. Bonds5

About ethyl 4-[1-(4-nitrophenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate

ethyl 4-[1-(4-nitrophenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate (PubChem CID 18852059) has the molecular formula C26H18N2O7 and a molecular weight of 470.44 g/mol. Its IUPAC name is ethyl 4-[1-(4-nitrophenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate.

Molecular Properties

Compound Nameethyl 4-[1-(4-nitrophenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate
PubChem CID18852059
Molecular FormulaC26H18N2O7
Molecular Weight470.44 g/mol
Exact Mass470.11
IUPAC Nameethyl 4-[1-(4-nitrophenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate
SMILESCCOC(=O)c1ccc(N2C(=O)c3oc4ccccc4c(=O)c3C2c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C26H18N2O7/c1-2-34-26(31)16-9-11-17(12-10-16)27-22(15-7-13-18(14-8-15)28(32)33)21-23(29)19-5-3-4-6-20(19)35-24(21)25(27)30/h3-14,22H,2H2,1H3
InChIKeyPXMZLLWXYSKEOM-UHFFFAOYSA-N
XLogP4.63
TPSA119.96 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.44
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-[7-chloro-1-(4-nitrophenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate
CID 18853054
ethyl 4-[1-(3-chlorophenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate
CID 18852557
butyl 4-[1-(4-methylphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate
CID 18851997
ethyl 4-(7-methyl-3,9-dioxo-1-phenyl-1H-chromeno[2,3-c]pyrrol-2-yl)benzoate
CID 18857324
methyl 4-[2-(4-ethylphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl]benzoate
CID 18852535
methyl 4-[2-(4-ethoxyphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl]benzoate
CID 18852531
ethyl 4-[1-(4-butoxy-3-ethoxyphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate
CID 18852790
ethyl 4-[1-(4-ethylphenyl)-6,7-dimethyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate
CID 18856647
2-(4-ethoxyphenyl)-1-(3-nitrophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18852018
2-(3-chloro-4-methoxyphenyl)-1-(4-nitrophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18852055
2-(4-acetylphenyl)-7-chloro-1-(4-nitrophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18853052
ethyl 4-[1-(4-ethoxyphenyl)-7-fluoro-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate
CID 18855520

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[1-(4-nitrophenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate?
The IUPAC name of ethyl 4-[1-(4-nitrophenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate (CID 18852059) is ethyl 4-[1-(4-nitrophenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate.
What is the SMILES notation for ethyl 4-[1-(4-nitrophenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate?
The canonical SMILES for ethyl 4-[1-(4-nitrophenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate is CCOC(=O)c1ccc(N2C(=O)c3oc4ccccc4c(=O)c3C2c2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of ethyl 4-[1-(4-nitrophenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate?
The InChIKey is PXMZLLWXYSKEOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18N2O7/c1-2-34-26(31)16-9-11-17(12-10-16)27-22(15-7-13-18(14-8-15)28(32)33)21-23(29)19-5-3-4-6-20(19)35-24(21)25(27)30/h3-14,22H,2H2,1H3.
What are the key properties of ethyl 4-[1-(4-nitrophenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate?
ethyl 4-[1-(4-nitrophenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate has a molecular weight of 470.44 g/mol, XLogP of 4.63, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[1-(4-nitrophenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate is sourced from PubChem (CID 18852059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).