1-(3-butoxyphenyl)-2-[2-(dimethylamino)ethyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione

C25H28N2O4 — CID 4702755

IUPAC1-(3-butoxyphenyl)-2-[2-(dimethylamino)ethyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione
SMILESCCCCOc1cccc(C2c3c(oc4ccccc4c3=O)C(=O)N2CCN(C)C)c1
InChIInChI=1S/C25H28N2O4/c1-4-5-15-30-18-10-8-9-17(16-18)22-21-23(28)19-11-6-7-12-20(19)31-24(21)25(29)27(22)14-13-26(2)3/h6-12,16,22H,4-5,13-15H2,1-3H3
InChIKeyGOMLNMKOHDEBBV-UHFFFAOYSA-N
MW420.51 g/mol
LogP4.08
Rot. Bonds8

About 1-(3-butoxyphenyl)-2-[2-(dimethylamino)ethyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione

1-(3-butoxyphenyl)-2-[2-(dimethylamino)ethyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione (PubChem CID 4702755) has the molecular formula C25H28N2O4 and a molecular weight of 420.51 g/mol. Its IUPAC name is 1-(3-butoxyphenyl)-2-[2-(dimethylamino)ethyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione.

Molecular Properties

Compound Name1-(3-butoxyphenyl)-2-[2-(dimethylamino)ethyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione
PubChem CID4702755
Molecular FormulaC25H28N2O4
Molecular Weight420.51 g/mol
Exact Mass420.20
IUPAC Name1-(3-butoxyphenyl)-2-[2-(dimethylamino)ethyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione
SMILESCCCCOc1cccc(C2c3c(oc4ccccc4c3=O)C(=O)N2CCN(C)C)c1
InChIInChI=1S/C25H28N2O4/c1-4-5-15-30-18-10-8-9-17(16-18)22-21-23(28)19-11-6-7-12-20(19)31-24(21)25(29)27(22)14-13-26(2)3/h6-12,16,22H,4-5,13-15H2,1-3H3
InChIKeyGOMLNMKOHDEBBV-UHFFFAOYSA-N
XLogP4.08
TPSA62.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.51
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(1R)-1-(3-butoxyphenyl)-2-(3-hydroxypropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 27350267
(1S)-2-butyl-1-(3-propoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 27316024
(1S)-2-[2-(diethylamino)ethyl]-1-(3-propoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 2030176
(1S)-1-(3-propoxyphenyl)-2-propyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 27315548
1-(3-butoxyphenyl)-2-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18879631
(1S)-2-butyl-1-[3-(3-methylbutoxy)phenyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 27316043
14-[2-(dimethylamino)ethyl]-13-(3-propoxyphenyl)-17-oxa-14-azatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,8,12(16)-hexaene-11,15-dione
CID 19134078
3-[(1R)-3,9-dioxo-1-(3-propoxyphenyl)-1H-chromeno[2,3-c]pyrrol-2-yl]propyl-dimethylazanium
CID 2003313
(1S)-2-[2-(dimethylamino)ethyl]-6-methoxy-1-(3-methoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 7644411
2-[2-(dimethylamino)ethyl]-6-ethoxy-1-(3-phenylmethoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 23472450
2-[3-(dibutylamino)propyl]-1-(3-phenylmethoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4702842
1-(3-butoxyphenyl)-2-[2-(diethylamino)ethyl]-7-fluoro-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4705507

Frequently Asked Questions

What is the IUPAC name of 1-(3-butoxyphenyl)-2-[2-(dimethylamino)ethyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The IUPAC name of 1-(3-butoxyphenyl)-2-[2-(dimethylamino)ethyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione (CID 4702755) is 1-(3-butoxyphenyl)-2-[2-(dimethylamino)ethyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione.
What is the SMILES notation for 1-(3-butoxyphenyl)-2-[2-(dimethylamino)ethyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The canonical SMILES for 1-(3-butoxyphenyl)-2-[2-(dimethylamino)ethyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione is CCCCOc1cccc(C2c3c(oc4ccccc4c3=O)C(=O)N2CCN(C)C)c1.
What is the InChIKey of 1-(3-butoxyphenyl)-2-[2-(dimethylamino)ethyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The InChIKey is GOMLNMKOHDEBBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O4/c1-4-5-15-30-18-10-8-9-17(16-18)22-21-23(28)19-11-6-7-12-20(19)31-24(21)25(29)27(22)14-13-26(2)3/h6-12,16,22H,4-5,13-15H2,1-3H3.
What are the key properties of 1-(3-butoxyphenyl)-2-[2-(dimethylamino)ethyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione?
1-(3-butoxyphenyl)-2-[2-(dimethylamino)ethyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione has a molecular weight of 420.51 g/mol, XLogP of 4.08, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-butoxyphenyl)-2-[2-(dimethylamino)ethyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione is sourced from PubChem (CID 4702755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).