7-bromo-1-phenyl-2-(3-propan-2-yloxypropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione

C23H22BrNO4 — CID 3891711

IUPAC7-bromo-1-phenyl-2-(3-propan-2-yloxypropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
SMILESCC(C)OCCCN1C(=O)c2oc3ccc(Br)cc3c(=O)c2C1c1ccccc1
InChIInChI=1S/C23H22BrNO4/c1-14(2)28-12-6-11-25-20(15-7-4-3-5-8-15)19-21(26)17-13-16(24)9-10-18(17)29-22(19)23(25)27/h3-5,7-10,13-14,20H,6,11-12H2,1-2H3
InChIKeyOTKSABAJOXDUGF-UHFFFAOYSA-N
MW456.34 g/mol
LogP4.92
Rot. Bonds6

About 7-bromo-1-phenyl-2-(3-propan-2-yloxypropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione

7-bromo-1-phenyl-2-(3-propan-2-yloxypropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (PubChem CID 3891711) has the molecular formula C23H22BrNO4 and a molecular weight of 456.34 g/mol. Its IUPAC name is 7-bromo-1-phenyl-2-(3-propan-2-yloxypropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione.

Molecular Properties

Compound Name7-bromo-1-phenyl-2-(3-propan-2-yloxypropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
PubChem CID3891711
Molecular FormulaC23H22BrNO4
Molecular Weight456.34 g/mol
Exact Mass455.07
IUPAC Name7-bromo-1-phenyl-2-(3-propan-2-yloxypropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
SMILESCC(C)OCCCN1C(=O)c2oc3ccc(Br)cc3c(=O)c2C1c1ccccc1
InChIInChI=1S/C23H22BrNO4/c1-14(2)28-12-6-11-25-20(15-7-4-3-5-8-15)19-21(26)17-13-16(24)9-10-18(17)29-22(19)23(25)27/h3-5,7-10,13-14,20H,6,11-12H2,1-2H3
InChIKeyOTKSABAJOXDUGF-UHFFFAOYSA-N
XLogP4.92
TPSA59.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.34
LogP ≤ 54.92
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

(1S)-7-bromo-1-(4-fluorophenyl)-2-(3-propan-2-yloxypropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 2005470
(1R)-7-bromo-1-(4-fluorophenyl)-2-(3-propan-2-yloxypropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 6587001
7-bromo-1-(3-hydroxyphenyl)-2-(3-propan-2-yloxypropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18820383
(1R)-1-(4-bromophenyl)-7-methyl-2-(3-propan-2-yloxypropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 2019658
7-bromo-1-(3-nitrophenyl)-2-(3-propan-2-yloxypropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 2963596
(1R)-1-(4-bromophenyl)-7-fluoro-2-(3-propan-2-yloxypropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 40954645
2-[(1R)-7-bromo-3,9-dioxo-1-phenyl-1H-chromeno[2,3-c]pyrrol-2-yl]ethyl-dimethylazanium
CID 2242750
3-[(1R)-7-bromo-3,9-dioxo-1-phenyl-1H-chromeno[2,3-c]pyrrol-2-yl]propyl-diethylazanium
CID 2242759
(1S)-1-(3-phenoxyphenyl)-2-(3-propan-2-yloxypropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 27314851
7-chloro-1-(4-methylphenyl)-2-(3-propan-2-yloxypropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18820222
7-methyl-2-(3-propan-2-yloxypropyl)-1-(4-propan-2-ylphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 3422074
1-(4-ethylphenyl)-7-methyl-2-(3-propan-2-yloxypropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18820088

Frequently Asked Questions

What is the IUPAC name of 7-bromo-1-phenyl-2-(3-propan-2-yloxypropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The IUPAC name of 7-bromo-1-phenyl-2-(3-propan-2-yloxypropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (CID 3891711) is 7-bromo-1-phenyl-2-(3-propan-2-yloxypropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione.
What is the SMILES notation for 7-bromo-1-phenyl-2-(3-propan-2-yloxypropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The canonical SMILES for 7-bromo-1-phenyl-2-(3-propan-2-yloxypropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione is CC(C)OCCCN1C(=O)c2oc3ccc(Br)cc3c(=O)c2C1c1ccccc1.
What is the InChIKey of 7-bromo-1-phenyl-2-(3-propan-2-yloxypropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The InChIKey is OTKSABAJOXDUGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22BrNO4/c1-14(2)28-12-6-11-25-20(15-7-4-3-5-8-15)19-21(26)17-13-16(24)9-10-18(17)29-22(19)23(25)27/h3-5,7-10,13-14,20H,6,11-12H2,1-2H3.
What are the key properties of 7-bromo-1-phenyl-2-(3-propan-2-yloxypropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
7-bromo-1-phenyl-2-(3-propan-2-yloxypropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione has a molecular weight of 456.34 g/mol, XLogP of 4.92, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-1-phenyl-2-(3-propan-2-yloxypropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione is sourced from PubChem (CID 3891711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).