2-butyl-6,8-dimethyl-1-(3-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione

C28H33NO4 — CID 19108932

IUPAC2-butyl-6,8-dimethyl-1-(3-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
SMILESCCCCCOc1cccc(C2c3c(oc4cc(C)cc(C)c4c3=O)C(=O)N2CCCC)c1
InChIInChI=1S/C28H33NO4/c1-5-7-9-14-32-21-12-10-11-20(17-21)25-24-26(30)23-19(4)15-18(3)16-22(23)33-27(24)28(31)29(25)13-8-6-2/h10-12,15-17,25H,5-9,13-14H2,1-4H3
InChIKeyOVLASGDPQJPMKG-UHFFFAOYSA-N
MW447.58 g/mol
LogP6.32
Rot. Bonds9

About 2-butyl-6,8-dimethyl-1-(3-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione

2-butyl-6,8-dimethyl-1-(3-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (PubChem CID 19108932) has the molecular formula C28H33NO4 and a molecular weight of 447.58 g/mol. Its IUPAC name is 2-butyl-6,8-dimethyl-1-(3-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione.

Molecular Properties

Compound Name2-butyl-6,8-dimethyl-1-(3-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
PubChem CID19108932
Molecular FormulaC28H33NO4
Molecular Weight447.58 g/mol
Exact Mass447.24
IUPAC Name2-butyl-6,8-dimethyl-1-(3-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
SMILESCCCCCOc1cccc(C2c3c(oc4cc(C)cc(C)c4c3=O)C(=O)N2CCCC)c1
InChIInChI=1S/C28H33NO4/c1-5-7-9-14-32-21-12-10-11-20(17-21)25-24-26(30)23-19(4)15-18(3)16-22(23)33-27(24)28(31)29(25)13-8-6-2/h10-12,15-17,25H,5-9,13-14H2,1-4H3
InChIKeyOVLASGDPQJPMKG-UHFFFAOYSA-N
XLogP6.32
TPSA59.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.58
LogP ≤ 56.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(3-butoxyphenyl)-6,8-dimethyl-2-(3-propan-2-yloxypropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 19108890
6,8-dimethyl-1-(3-pentoxyphenyl)-2-(pyridin-3-ylmethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 19108942
2-(3-hydroxypropyl)-6,8-dimethyl-1-(4-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 19108747
1-(3-ethoxyphenyl)-6,8-dimethyl-2-(3-propan-2-yloxypropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 19108908
2-butyl-1-(3-chlorophenyl)-6,8-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 19108817
2-(3-methoxypropyl)-6,8-dimethyl-1-(4-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 19108749
2-butyl-1-(3-ethoxy-4-pentoxyphenyl)-6,8-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 19109058
2-(2-methoxyethyl)-6,8-dimethyl-1-[3-(3-methylbutoxy)phenyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 19108947
1-(4-butoxyphenyl)-2-(2-methoxyethyl)-6,8-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18890875
2-(3-hydroxypropyl)-5,7-dimethyl-1-(3-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18880584
2-(3-methoxypropyl)-6,8-dimethyl-1-(4-propoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18890858
(1S)-2-butyl-1-(3-propoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 27316024

Frequently Asked Questions

What is the IUPAC name of 2-butyl-6,8-dimethyl-1-(3-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The IUPAC name of 2-butyl-6,8-dimethyl-1-(3-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (CID 19108932) is 2-butyl-6,8-dimethyl-1-(3-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione.
What is the SMILES notation for 2-butyl-6,8-dimethyl-1-(3-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The canonical SMILES for 2-butyl-6,8-dimethyl-1-(3-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione is CCCCCOc1cccc(C2c3c(oc4cc(C)cc(C)c4c3=O)C(=O)N2CCCC)c1.
What is the InChIKey of 2-butyl-6,8-dimethyl-1-(3-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The InChIKey is OVLASGDPQJPMKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33NO4/c1-5-7-9-14-32-21-12-10-11-20(17-21)25-24-26(30)23-19(4)15-18(3)16-22(23)33-27(24)28(31)29(25)13-8-6-2/h10-12,15-17,25H,5-9,13-14H2,1-4H3.
What are the key properties of 2-butyl-6,8-dimethyl-1-(3-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
2-butyl-6,8-dimethyl-1-(3-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione has a molecular weight of 447.58 g/mol, XLogP of 6.32, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-6,8-dimethyl-1-(3-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione is sourced from PubChem (CID 19108932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).