7-bromo-2-(3-hydroxypropyl)-1-(4-methylphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione

C21H18BrNO4 — CID 3457590

IUPAC7-bromo-2-(3-hydroxypropyl)-1-(4-methylphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
SMILESCc1ccc(C2c3c(oc4ccc(Br)cc4c3=O)C(=O)N2CCCO)cc1
InChIInChI=1S/C21H18BrNO4/c1-12-3-5-13(6-4-12)18-17-19(25)15-11-14(22)7-8-16(15)27-20(17)21(26)23(18)9-2-10-24/h3-8,11,18,24H,2,9-10H2,1H3
InChIKeyFOJGEUNXMBEQJY-UHFFFAOYSA-N
MW428.28 g/mol
LogP3.79
Rot. Bonds4

About 7-bromo-2-(3-hydroxypropyl)-1-(4-methylphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione

7-bromo-2-(3-hydroxypropyl)-1-(4-methylphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (PubChem CID 3457590) has the molecular formula C21H18BrNO4 and a molecular weight of 428.28 g/mol. Its IUPAC name is 7-bromo-2-(3-hydroxypropyl)-1-(4-methylphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione.

Molecular Properties

Compound Name7-bromo-2-(3-hydroxypropyl)-1-(4-methylphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
PubChem CID3457590
Molecular FormulaC21H18BrNO4
Molecular Weight428.28 g/mol
Exact Mass427.04
IUPAC Name7-bromo-2-(3-hydroxypropyl)-1-(4-methylphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
SMILESCc1ccc(C2c3c(oc4ccc(Br)cc4c3=O)C(=O)N2CCCO)cc1
InChIInChI=1S/C21H18BrNO4/c1-12-3-5-13(6-4-12)18-17-19(25)15-11-14(22)7-8-16(15)27-20(17)21(26)23(18)9-2-10-24/h3-8,11,18,24H,2,9-10H2,1H3
InChIKeyFOJGEUNXMBEQJY-UHFFFAOYSA-N
XLogP3.79
TPSA70.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.28
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

7-bromo-1-(4-methylphenyl)-2-(3-morpholin-4-ylpropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4292395
2-(3-hydroxypropyl)-1-(4-methoxyphenyl)-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 3780511
(1R)-1-(4-bromophenyl)-2-(3-hydroxypropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 27316263
(1R)-7-bromo-2-(3-hydroxypropyl)-1-(3-methoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 41028049
methyl 4-[(1S)-7-bromo-2-(2-hydroxyethyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl]benzoate
CID 41003766
(1R)-1-(4-bromophenyl)-7-methyl-2-(3-propan-2-yloxypropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 2019658
(1R)-1-(4-bromophenyl)-7-methyl-2-(3-morpholin-4-ylpropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 1034349
(1S)-7-methyl-1-(4-methylphenyl)-2-propyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 41201797
7-bromo-2-[(4-methylphenyl)methyl]-1-(4-methylsulfanylphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18810722
7-bromo-1-(4-bromophenyl)-2-[2-(diethylamino)ethyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4705371
(1R)-1-(4-ethylphenyl)-2-(2-hydroxyethyl)-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 42278621
3-[(1R)-7-bromo-3,9-dioxo-1-phenyl-1H-chromeno[2,3-c]pyrrol-2-yl]propyl-diethylazanium
CID 2242759

Frequently Asked Questions

What is the IUPAC name of 7-bromo-2-(3-hydroxypropyl)-1-(4-methylphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The IUPAC name of 7-bromo-2-(3-hydroxypropyl)-1-(4-methylphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (CID 3457590) is 7-bromo-2-(3-hydroxypropyl)-1-(4-methylphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione.
What is the SMILES notation for 7-bromo-2-(3-hydroxypropyl)-1-(4-methylphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The canonical SMILES for 7-bromo-2-(3-hydroxypropyl)-1-(4-methylphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione is Cc1ccc(C2c3c(oc4ccc(Br)cc4c3=O)C(=O)N2CCCO)cc1.
What is the InChIKey of 7-bromo-2-(3-hydroxypropyl)-1-(4-methylphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The InChIKey is FOJGEUNXMBEQJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18BrNO4/c1-12-3-5-13(6-4-12)18-17-19(25)15-11-14(22)7-8-16(15)27-20(17)21(26)23(18)9-2-10-24/h3-8,11,18,24H,2,9-10H2,1H3.
What are the key properties of 7-bromo-2-(3-hydroxypropyl)-1-(4-methylphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
7-bromo-2-(3-hydroxypropyl)-1-(4-methylphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione has a molecular weight of 428.28 g/mol, XLogP of 3.79, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-2-(3-hydroxypropyl)-1-(4-methylphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione is sourced from PubChem (CID 3457590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).