1-(4-butoxyphenyl)-2-[3-(dibutylamino)propyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione

C32H42N2O4 — CID 4702821

IUPAC1-(4-butoxyphenyl)-2-[3-(dibutylamino)propyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione
SMILESCCCCOc1ccc(C2c3c(oc4ccccc4c3=O)C(=O)N2CCCN(CCCC)CCCC)cc1
InChIInChI=1S/C32H42N2O4/c1-4-7-19-33(20-8-5-2)21-12-22-34-29(24-15-17-25(18-16-24)37-23-9-6-3)28-30(35)26-13-10-11-14-27(26)38-31(28)32(34)36/h10-11,13-18,29H,4-9,12,19-23H2,1-3H3
InChIKeyXFXSAFAXRMUETR-UHFFFAOYSA-N
MW518.70 g/mol
LogP6.81
Rot. Bonds15

About 1-(4-butoxyphenyl)-2-[3-(dibutylamino)propyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione

1-(4-butoxyphenyl)-2-[3-(dibutylamino)propyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione (PubChem CID 4702821) has the molecular formula C32H42N2O4 and a molecular weight of 518.70 g/mol. Its IUPAC name is 1-(4-butoxyphenyl)-2-[3-(dibutylamino)propyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione.

Molecular Properties

Compound Name1-(4-butoxyphenyl)-2-[3-(dibutylamino)propyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione
PubChem CID4702821
Molecular FormulaC32H42N2O4
Molecular Weight518.70 g/mol
Exact Mass518.31
IUPAC Name1-(4-butoxyphenyl)-2-[3-(dibutylamino)propyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione
SMILESCCCCOc1ccc(C2c3c(oc4ccccc4c3=O)C(=O)N2CCCN(CCCC)CCCC)cc1
InChIInChI=1S/C32H42N2O4/c1-4-7-19-33(20-8-5-2)21-12-22-34-29(24-15-17-25(18-16-24)37-23-9-6-3)28-30(35)26-13-10-11-14-27(26)38-31(28)32(34)36/h10-11,13-18,29H,4-9,12,19-23H2,1-3H3
InChIKeyXFXSAFAXRMUETR-UHFFFAOYSA-N
XLogP6.81
TPSA62.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.70
LogP ≤ 56.81
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

1-(4-pentoxyphenyl)-2-pentyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 19113855
2-[3-(dibutylamino)propyl]-1-(4-methylphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4702797
2-[3-(dibutylamino)propyl]-1-(3,4-dimethoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4702810
(1S)-1-(4-butoxyphenyl)-2-(3-morpholin-4-ylpropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 39865713
2-[3-(dibutylamino)propyl]-1-(3,4-dichlorophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4702802
1-(4-butoxyphenyl)-2-(2-morpholin-4-ylethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4709206
2-[3-(dibutylamino)propyl]-1-(3-phenylmethoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4702842
1-(4-chlorophenyl)-2-[3-(diethylamino)propyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 3992814
(1R)-2-[3-(dimethylamino)propyl]-1-(4-prop-2-enoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 2024420
(1R)-1-(4-butoxyphenyl)-2-[(4-methylphenyl)methyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 2213890
1-(3-butoxyphenyl)-2-[2-(dimethylamino)ethyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4702755
2-pentyl-1-phenyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 19113827

Frequently Asked Questions

What is the IUPAC name of 1-(4-butoxyphenyl)-2-[3-(dibutylamino)propyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The IUPAC name of 1-(4-butoxyphenyl)-2-[3-(dibutylamino)propyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione (CID 4702821) is 1-(4-butoxyphenyl)-2-[3-(dibutylamino)propyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione.
What is the SMILES notation for 1-(4-butoxyphenyl)-2-[3-(dibutylamino)propyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The canonical SMILES for 1-(4-butoxyphenyl)-2-[3-(dibutylamino)propyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione is CCCCOc1ccc(C2c3c(oc4ccccc4c3=O)C(=O)N2CCCN(CCCC)CCCC)cc1.
What is the InChIKey of 1-(4-butoxyphenyl)-2-[3-(dibutylamino)propyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The InChIKey is XFXSAFAXRMUETR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H42N2O4/c1-4-7-19-33(20-8-5-2)21-12-22-34-29(24-15-17-25(18-16-24)37-23-9-6-3)28-30(35)26-13-10-11-14-27(26)38-31(28)32(34)36/h10-11,13-18,29H,4-9,12,19-23H2,1-3H3.
What are the key properties of 1-(4-butoxyphenyl)-2-[3-(dibutylamino)propyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione?
1-(4-butoxyphenyl)-2-[3-(dibutylamino)propyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione has a molecular weight of 518.70 g/mol, XLogP of 6.81, 15 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-butoxyphenyl)-2-[3-(dibutylamino)propyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione is sourced from PubChem (CID 4702821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).