1-(4-bromophenyl)-7-chloro-2-(3-methoxypropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione

C21H17BrClNO4 — CID 4706410

IUPAC1-(4-bromophenyl)-7-chloro-2-(3-methoxypropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
SMILESCOCCCN1C(=O)c2oc3ccc(Cl)cc3c(=O)c2C1c1ccc(Br)cc1
InChIInChI=1S/C21H17BrClNO4/c1-27-10-2-9-24-18(12-3-5-13(22)6-4-12)17-19(25)15-11-14(23)7-8-16(15)28-20(17)21(24)26/h3-8,11,18H,2,9-10H2,1H3
InChIKeyJLLYWKQUHDONCW-UHFFFAOYSA-N
MW462.73 g/mol
LogP4.79
Rot. Bonds5

About 1-(4-bromophenyl)-7-chloro-2-(3-methoxypropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione

1-(4-bromophenyl)-7-chloro-2-(3-methoxypropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (PubChem CID 4706410) has the molecular formula C21H17BrClNO4 and a molecular weight of 462.73 g/mol. Its IUPAC name is 1-(4-bromophenyl)-7-chloro-2-(3-methoxypropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione.

Molecular Properties

Compound Name1-(4-bromophenyl)-7-chloro-2-(3-methoxypropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
PubChem CID4706410
Molecular FormulaC21H17BrClNO4
Molecular Weight462.73 g/mol
Exact Mass461.00
IUPAC Name1-(4-bromophenyl)-7-chloro-2-(3-methoxypropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
SMILESCOCCCN1C(=O)c2oc3ccc(Cl)cc3c(=O)c2C1c1ccc(Br)cc1
InChIInChI=1S/C21H17BrClNO4/c1-27-10-2-9-24-18(12-3-5-13(22)6-4-12)17-19(25)15-11-14(23)7-8-16(15)28-20(17)21(24)26/h3-8,11,18H,2,9-10H2,1H3
InChIKeyJLLYWKQUHDONCW-UHFFFAOYSA-N
XLogP4.79
TPSA59.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.73
LogP ≤ 54.79
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

7-chloro-1-(3,4-dichlorophenyl)-2-(3-methoxypropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4706409
7-chloro-1-(4-hydroxyphenyl)-2-(2-methoxyethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4706113
7-chloro-1-(4-methylphenyl)-2-(3-propan-2-yloxypropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18820222
7-bromo-1-(3,4-dichlorophenyl)-2-(2-methoxyethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4706165
3-[(1R)-7-chloro-1-(4-chlorophenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]propyl-diethylazanium
CID 2242497
7-chloro-2-(2-methoxyethyl)-1-(4-prop-2-enoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4706126
1-(3-chlorophenyl)-2-(3-methoxypropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4706326
(1R)-1-(4-bromophenyl)-7-methyl-2-(3-propan-2-yloxypropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 2019658
3-[7-chloro-1-(4-fluorophenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]propyl-dimethylazanium
CID 5142035
7-fluoro-1-(4-hydroxyphenyl)-2-(3-methoxypropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4706574
(1R)-1-(4-bromophenyl)-7-fluoro-2-(3-propan-2-yloxypropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 40954645
(1S)-1-(4-chlorophenyl)-2-(2-methoxyethyl)-6,7-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 2205544

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-7-chloro-2-(3-methoxypropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The IUPAC name of 1-(4-bromophenyl)-7-chloro-2-(3-methoxypropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (CID 4706410) is 1-(4-bromophenyl)-7-chloro-2-(3-methoxypropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione.
What is the SMILES notation for 1-(4-bromophenyl)-7-chloro-2-(3-methoxypropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The canonical SMILES for 1-(4-bromophenyl)-7-chloro-2-(3-methoxypropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione is COCCCN1C(=O)c2oc3ccc(Cl)cc3c(=O)c2C1c1ccc(Br)cc1.
What is the InChIKey of 1-(4-bromophenyl)-7-chloro-2-(3-methoxypropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The InChIKey is JLLYWKQUHDONCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17BrClNO4/c1-27-10-2-9-24-18(12-3-5-13(22)6-4-12)17-19(25)15-11-14(23)7-8-16(15)28-20(17)21(24)26/h3-8,11,18H,2,9-10H2,1H3.
What are the key properties of 1-(4-bromophenyl)-7-chloro-2-(3-methoxypropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
1-(4-bromophenyl)-7-chloro-2-(3-methoxypropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione has a molecular weight of 462.73 g/mol, XLogP of 4.79, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-7-chloro-2-(3-methoxypropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione is sourced from PubChem (CID 4706410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).