2-[2-(3,4-dimethoxyphenyl)ethyl]-1-(4-nitrophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione

C27H22N2O7 — CID 4873017

IUPAC2-[2-(3,4-dimethoxyphenyl)ethyl]-1-(4-nitrophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
SMILESCOc1ccc(CCN2C(=O)c3oc4ccccc4c(=O)c3C2c2ccc([N+](=O)[O-])cc2)cc1OC
InChIInChI=1S/C27H22N2O7/c1-34-21-12-7-16(15-22(21)35-2)13-14-28-24(17-8-10-18(11-9-17)29(32)33)23-25(30)19-5-3-4-6-20(19)36-26(23)27(28)31/h3-12,15,24H,13-14H2,1-2H3
InChIKeyCIOOEDYFRDCZNM-UHFFFAOYSA-N
MW486.48 g/mol
LogP4.51
Rot. Bonds7

About 2-[2-(3,4-dimethoxyphenyl)ethyl]-1-(4-nitrophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione

2-[2-(3,4-dimethoxyphenyl)ethyl]-1-(4-nitrophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (PubChem CID 4873017) has the molecular formula C27H22N2O7 and a molecular weight of 486.48 g/mol. Its IUPAC name is 2-[2-(3,4-dimethoxyphenyl)ethyl]-1-(4-nitrophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione.

Molecular Properties

Compound Name2-[2-(3,4-dimethoxyphenyl)ethyl]-1-(4-nitrophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
PubChem CID4873017
Molecular FormulaC27H22N2O7
Molecular Weight486.48 g/mol
Exact Mass486.14
IUPAC Name2-[2-(3,4-dimethoxyphenyl)ethyl]-1-(4-nitrophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
SMILESCOc1ccc(CCN2C(=O)c3oc4ccccc4c(=O)c3C2c2ccc([N+](=O)[O-])cc2)cc1OC
InChIInChI=1S/C27H22N2O7/c1-34-21-12-7-16(15-22(21)35-2)13-14-28-24(17-8-10-18(11-9-17)29(32)33)23-25(30)19-5-3-4-6-20(19)36-26(23)27(28)31/h3-12,15,24H,13-14H2,1-2H3
InChIKeyCIOOEDYFRDCZNM-UHFFFAOYSA-N
XLogP4.51
TPSA112.12 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.48
LogP ≤ 54.51
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

(1S)-2-[2-(3,4-dimethoxyphenyl)ethyl]-1-(4-methoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 1034433
2-[2-(3,4-dimethoxyphenyl)ethyl]-1-(3,4,5-trimethoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18820012
2-[2-(3,4-dimethoxyphenyl)ethyl]-7-methyl-1-(3-nitrophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 2963589
1-(3,4-diethoxyphenyl)-2-[2-(3,4-dimethoxyphenyl)ethyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18820026
(1R)-1-(3-chlorophenyl)-2-[2-(3,4-dimethoxyphenyl)ethyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 2009071
7-bromo-2-[2-(4-methoxyphenyl)ethyl]-1-(4-nitrophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18820396
(1S)-2-(3-hydroxypropyl)-1-(4-nitrophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 2219556
2-(3-ethoxypropyl)-1-(4-nitrophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 19113989
2-[2-(3,4-dimethoxyphenyl)ethyl]-7-fluoro-1-(4-methoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 3636822
2-(2-phenylethyl)-1-(3,4,5-trimethoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 3395784
(1S)-1-(4-nitrophenyl)-2-(3-propan-2-yloxypropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 2013624
1-(4-methoxyphenyl)-2-(2-phenylethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 3264262

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,4-dimethoxyphenyl)ethyl]-1-(4-nitrophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The IUPAC name of 2-[2-(3,4-dimethoxyphenyl)ethyl]-1-(4-nitrophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (CID 4873017) is 2-[2-(3,4-dimethoxyphenyl)ethyl]-1-(4-nitrophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione.
What is the SMILES notation for 2-[2-(3,4-dimethoxyphenyl)ethyl]-1-(4-nitrophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The canonical SMILES for 2-[2-(3,4-dimethoxyphenyl)ethyl]-1-(4-nitrophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione is COc1ccc(CCN2C(=O)c3oc4ccccc4c(=O)c3C2c2ccc([N+](=O)[O-])cc2)cc1OC.
What is the InChIKey of 2-[2-(3,4-dimethoxyphenyl)ethyl]-1-(4-nitrophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The InChIKey is CIOOEDYFRDCZNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N2O7/c1-34-21-12-7-16(15-22(21)35-2)13-14-28-24(17-8-10-18(11-9-17)29(32)33)23-25(30)19-5-3-4-6-20(19)36-26(23)27(28)31/h3-12,15,24H,13-14H2,1-2H3.
What are the key properties of 2-[2-(3,4-dimethoxyphenyl)ethyl]-1-(4-nitrophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
2-[2-(3,4-dimethoxyphenyl)ethyl]-1-(4-nitrophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione has a molecular weight of 486.48 g/mol, XLogP of 4.51, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,4-dimethoxyphenyl)ethyl]-1-(4-nitrophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione is sourced from PubChem (CID 4873017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).