1-(4-butoxy-3-methoxyphenyl)-2-[3-(dimethylamino)propyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione

C27H32N2O5 — CID 4702864

IUPAC1-(4-butoxy-3-methoxyphenyl)-2-[3-(dimethylamino)propyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione
SMILESCCCCOc1ccc(C2c3c(oc4ccccc4c3=O)C(=O)N2CCCN(C)C)cc1OC
InChIInChI=1S/C27H32N2O5/c1-5-6-16-33-21-13-12-18(17-22(21)32-4)24-23-25(30)19-10-7-8-11-20(19)34-26(23)27(31)29(24)15-9-14-28(2)3/h7-8,10-13,17,24H,5-6,9,14-16H2,1-4H3
InChIKeyLTXHXGNRGPNNSR-UHFFFAOYSA-N
MW464.56 g/mol
LogP4.48
Rot. Bonds10

About 1-(4-butoxy-3-methoxyphenyl)-2-[3-(dimethylamino)propyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione

1-(4-butoxy-3-methoxyphenyl)-2-[3-(dimethylamino)propyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione (PubChem CID 4702864) has the molecular formula C27H32N2O5 and a molecular weight of 464.56 g/mol. Its IUPAC name is 1-(4-butoxy-3-methoxyphenyl)-2-[3-(dimethylamino)propyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione.

Molecular Properties

Compound Name1-(4-butoxy-3-methoxyphenyl)-2-[3-(dimethylamino)propyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione
PubChem CID4702864
Molecular FormulaC27H32N2O5
Molecular Weight464.56 g/mol
Exact Mass464.23
IUPAC Name1-(4-butoxy-3-methoxyphenyl)-2-[3-(dimethylamino)propyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione
SMILESCCCCOc1ccc(C2c3c(oc4ccccc4c3=O)C(=O)N2CCCN(C)C)cc1OC
InChIInChI=1S/C27H32N2O5/c1-5-6-16-33-21-13-12-18(17-22(21)32-4)24-23-25(30)19-10-7-8-11-20(19)34-26(23)27(31)29(24)15-9-14-28(2)3/h7-8,10-13,17,24H,5-6,9,14-16H2,1-4H3
InChIKeyLTXHXGNRGPNNSR-UHFFFAOYSA-N
XLogP4.48
TPSA72.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.56
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(1S)-2-[3-(dimethylamino)propyl]-1-[3-methoxy-4-(3-methylbutoxy)phenyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 39866307
2-[3-(dimethylamino)propyl]-1-(3-ethoxy-4-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4702880
(1S)-2-[3-(dimethylamino)propyl]-1-(3-ethoxy-4-propoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 40849990
2-[3-(dibutylamino)propyl]-1-(3,4-dimethoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4702810
1-(4-hexoxy-3-methoxyphenyl)-2-(3-methoxypropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4706346
2-[3-(dimethylamino)propyl]-7-fluoro-1-(3-methoxy-4-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4705960
(1S)-1-(4-hexoxy-3-methoxyphenyl)-2-(2-hydroxyethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 27316894
7-chloro-2-[3-(dimethylamino)propyl]-1-(4-hexoxy-3-methoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4706018
1-(3-methoxy-4-pentoxyphenyl)-2-(3-morpholin-4-ylpropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4705096
(1S)-1-(4-butoxy-3-ethoxyphenyl)-2-(3-hydroxypropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 27350269
1-(3-methoxy-4-pentoxyphenyl)-2-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18879625
1-(4-butoxy-3-methoxyphenyl)-2-[(4-chlorophenyl)methyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 19113956

Frequently Asked Questions

What is the IUPAC name of 1-(4-butoxy-3-methoxyphenyl)-2-[3-(dimethylamino)propyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The IUPAC name of 1-(4-butoxy-3-methoxyphenyl)-2-[3-(dimethylamino)propyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione (CID 4702864) is 1-(4-butoxy-3-methoxyphenyl)-2-[3-(dimethylamino)propyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione.
What is the SMILES notation for 1-(4-butoxy-3-methoxyphenyl)-2-[3-(dimethylamino)propyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The canonical SMILES for 1-(4-butoxy-3-methoxyphenyl)-2-[3-(dimethylamino)propyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione is CCCCOc1ccc(C2c3c(oc4ccccc4c3=O)C(=O)N2CCCN(C)C)cc1OC.
What is the InChIKey of 1-(4-butoxy-3-methoxyphenyl)-2-[3-(dimethylamino)propyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The InChIKey is LTXHXGNRGPNNSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N2O5/c1-5-6-16-33-21-13-12-18(17-22(21)32-4)24-23-25(30)19-10-7-8-11-20(19)34-26(23)27(31)29(24)15-9-14-28(2)3/h7-8,10-13,17,24H,5-6,9,14-16H2,1-4H3.
What are the key properties of 1-(4-butoxy-3-methoxyphenyl)-2-[3-(dimethylamino)propyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione?
1-(4-butoxy-3-methoxyphenyl)-2-[3-(dimethylamino)propyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione has a molecular weight of 464.56 g/mol, XLogP of 4.48, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-butoxy-3-methoxyphenyl)-2-[3-(dimethylamino)propyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione is sourced from PubChem (CID 4702864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).