7-bromo-1-(4-hexoxyphenyl)-2-pyridin-2-yl-1H-chromeno[2,3-c]pyrrole-3,9-dione

C28H25BrN2O4 — CID 4708808

IUPAC7-bromo-1-(4-hexoxyphenyl)-2-pyridin-2-yl-1H-chromeno[2,3-c]pyrrole-3,9-dione
SMILESCCCCCCOc1ccc(C2c3c(oc4ccc(Br)cc4c3=O)C(=O)N2c2ccccn2)cc1
InChIInChI=1S/C28H25BrN2O4/c1-2-3-4-7-16-34-20-12-9-18(10-13-20)25-24-26(32)21-17-19(29)11-14-22(21)35-27(24)28(33)31(25)23-8-5-6-15-30-23/h5-6,8-15,17,25H,2-4,7,16H2,1H3
InChIKeyNZVRNJJJLSFNOY-UHFFFAOYSA-N
MW533.42 g/mol
LogP6.66
Rot. Bonds8

About 7-bromo-1-(4-hexoxyphenyl)-2-pyridin-2-yl-1H-chromeno[2,3-c]pyrrole-3,9-dione

7-bromo-1-(4-hexoxyphenyl)-2-pyridin-2-yl-1H-chromeno[2,3-c]pyrrole-3,9-dione (PubChem CID 4708808) has the molecular formula C28H25BrN2O4 and a molecular weight of 533.42 g/mol. Its IUPAC name is 7-bromo-1-(4-hexoxyphenyl)-2-pyridin-2-yl-1H-chromeno[2,3-c]pyrrole-3,9-dione.

Molecular Properties

Compound Name7-bromo-1-(4-hexoxyphenyl)-2-pyridin-2-yl-1H-chromeno[2,3-c]pyrrole-3,9-dione
PubChem CID4708808
Molecular FormulaC28H25BrN2O4
Molecular Weight533.42 g/mol
Exact Mass532.10
IUPAC Name7-bromo-1-(4-hexoxyphenyl)-2-pyridin-2-yl-1H-chromeno[2,3-c]pyrrole-3,9-dione
SMILESCCCCCCOc1ccc(C2c3c(oc4ccc(Br)cc4c3=O)C(=O)N2c2ccccn2)cc1
InChIInChI=1S/C28H25BrN2O4/c1-2-3-4-7-16-34-20-12-9-18(10-13-20)25-24-26(32)21-17-19(29)11-14-22(21)35-27(24)28(33)31(25)23-8-5-6-15-30-23/h5-6,8-15,17,25H,2-4,7,16H2,1H3
InChIKeyNZVRNJJJLSFNOY-UHFFFAOYSA-N
XLogP6.66
TPSA72.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.42
LogP ≤ 56.66
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

7-bromo-1-(4-butoxyphenyl)-2-pyridin-2-yl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4708781
7-bromo-1-(4-ethoxyphenyl)-2-pyridin-2-yl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4708772
(1S)-1-(4-pentoxyphenyl)-2-pyridin-2-yl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 27305052
7-bromo-1-(3-methoxy-4-pentoxyphenyl)-2-pyridin-2-yl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4708771
7-bromo-1-(4-hexoxyphenyl)-2-(1,3-thiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4707854
7-bromo-1-(4-hexoxyphenyl)-2-(5-methyl-1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4704977
7-bromo-2-(5-methyl-2-pyridinyl)-1-(4-propoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4709024
2-(4-bromophenyl)-1-(4-hexoxyphenyl)-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18858187
(1R)-1-(3-pentoxyphenyl)-2-pyridin-2-yl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 27305038
7-bromo-1-(4-butoxyphenyl)-2-(4-fluorophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18854704
7-methyl-2-(6-methyl-2-pyridinyl)-1-(4-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 3916642
1-(4-pentoxyphenyl)-2-pyrimidin-2-yl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18819123

Frequently Asked Questions

What is the IUPAC name of 7-bromo-1-(4-hexoxyphenyl)-2-pyridin-2-yl-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The IUPAC name of 7-bromo-1-(4-hexoxyphenyl)-2-pyridin-2-yl-1H-chromeno[2,3-c]pyrrole-3,9-dione (CID 4708808) is 7-bromo-1-(4-hexoxyphenyl)-2-pyridin-2-yl-1H-chromeno[2,3-c]pyrrole-3,9-dione.
What is the SMILES notation for 7-bromo-1-(4-hexoxyphenyl)-2-pyridin-2-yl-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The canonical SMILES for 7-bromo-1-(4-hexoxyphenyl)-2-pyridin-2-yl-1H-chromeno[2,3-c]pyrrole-3,9-dione is CCCCCCOc1ccc(C2c3c(oc4ccc(Br)cc4c3=O)C(=O)N2c2ccccn2)cc1.
What is the InChIKey of 7-bromo-1-(4-hexoxyphenyl)-2-pyridin-2-yl-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The InChIKey is NZVRNJJJLSFNOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25BrN2O4/c1-2-3-4-7-16-34-20-12-9-18(10-13-20)25-24-26(32)21-17-19(29)11-14-22(21)35-27(24)28(33)31(25)23-8-5-6-15-30-23/h5-6,8-15,17,25H,2-4,7,16H2,1H3.
What are the key properties of 7-bromo-1-(4-hexoxyphenyl)-2-pyridin-2-yl-1H-chromeno[2,3-c]pyrrole-3,9-dione?
7-bromo-1-(4-hexoxyphenyl)-2-pyridin-2-yl-1H-chromeno[2,3-c]pyrrole-3,9-dione has a molecular weight of 533.42 g/mol, XLogP of 6.66, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-1-(4-hexoxyphenyl)-2-pyridin-2-yl-1H-chromeno[2,3-c]pyrrole-3,9-dione is sourced from PubChem (CID 4708808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).