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

C29H35BrN2O4 — CID 4705410

IUPAC7-bromo-2-[2-(diethylamino)ethyl]-1-(4-hexoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
SMILESCCCCCCOc1ccc(C2c3c(oc4ccc(Br)cc4c3=O)C(=O)N2CCN(CC)CC)cc1
InChIInChI=1S/C29H35BrN2O4/c1-4-7-8-9-18-35-22-13-10-20(11-14-22)26-25-27(33)23-19-21(30)12-15-24(23)36-28(25)29(34)32(26)17-16-31(5-2)6-3/h10-15,19,26H,4-9,16-18H2,1-3H3
InChIKeyXOFRVGZDWIGBGV-UHFFFAOYSA-N
MW555.51 g/mol
LogP6.40
Rot. Bonds12

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

7-bromo-2-[2-(diethylamino)ethyl]-1-(4-hexoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (PubChem CID 4705410) has the molecular formula C29H35BrN2O4 and a molecular weight of 555.51 g/mol. Its IUPAC name is 7-bromo-2-[2-(diethylamino)ethyl]-1-(4-hexoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione.

Molecular Properties

Compound Name7-bromo-2-[2-(diethylamino)ethyl]-1-(4-hexoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
PubChem CID4705410
Molecular FormulaC29H35BrN2O4
Molecular Weight555.51 g/mol
Exact Mass554.18
IUPAC Name7-bromo-2-[2-(diethylamino)ethyl]-1-(4-hexoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
SMILESCCCCCCOc1ccc(C2c3c(oc4ccc(Br)cc4c3=O)C(=O)N2CCN(CC)CC)cc1
InChIInChI=1S/C29H35BrN2O4/c1-4-7-8-9-18-35-22-13-10-20(11-14-22)26-25-27(33)23-19-21(30)12-15-24(23)36-28(25)29(34)32(26)17-16-31(5-2)6-3/h10-15,19,26H,4-9,16-18H2,1-3H3
InChIKeyXOFRVGZDWIGBGV-UHFFFAOYSA-N
XLogP6.40
TPSA62.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.51
LogP ≤ 56.40
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

2-[2-(diethylamino)ethyl]-7-fluoro-1-(4-hexoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4705518
7-bromo-1-(4-bromophenyl)-2-[2-(diethylamino)ethyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4705371
7-bromo-1-(4-butoxy-3-methoxyphenyl)-2-[2-(diethylamino)ethyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4705388
7-bromo-2-[2-(diethylamino)ethyl]-1-(4-phenylmethoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4705386
7-bromo-2-[2-(diethylamino)ethyl]-1-(4-methylsulfanylphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4705415
7-bromo-2-[(4-fluorophenyl)methyl]-1-(4-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18810589
1-(4-bromophenyl)-2-[2-(diethylamino)ethyl]-6-ethoxy-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 23472480
7-bromo-2-[2-(diethylamino)ethyl]-1-(3-methoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 3356486
7-bromo-2-[(2-chlorophenyl)methyl]-1-(4-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18810590
7-bromo-2-[2-(diethylamino)ethyl]-1-(3-ethoxy-4-hydroxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4705380
7-bromo-2-[2-(diethylamino)ethyl]-1-(4-ethoxy-3-methoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4705375
7-bromo-1-(4-ethoxyphenyl)-2-(2-methoxyethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4706169

Frequently Asked Questions

What is the IUPAC name of 7-bromo-2-[2-(diethylamino)ethyl]-1-(4-hexoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The IUPAC name of 7-bromo-2-[2-(diethylamino)ethyl]-1-(4-hexoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (CID 4705410) is 7-bromo-2-[2-(diethylamino)ethyl]-1-(4-hexoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione.
What is the SMILES notation for 7-bromo-2-[2-(diethylamino)ethyl]-1-(4-hexoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The canonical SMILES for 7-bromo-2-[2-(diethylamino)ethyl]-1-(4-hexoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione is CCCCCCOc1ccc(C2c3c(oc4ccc(Br)cc4c3=O)C(=O)N2CCN(CC)CC)cc1.
What is the InChIKey of 7-bromo-2-[2-(diethylamino)ethyl]-1-(4-hexoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The InChIKey is XOFRVGZDWIGBGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35BrN2O4/c1-4-7-8-9-18-35-22-13-10-20(11-14-22)26-25-27(33)23-19-21(30)12-15-24(23)36-28(25)29(34)32(26)17-16-31(5-2)6-3/h10-15,19,26H,4-9,16-18H2,1-3H3.
What are the key properties of 7-bromo-2-[2-(diethylamino)ethyl]-1-(4-hexoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
7-bromo-2-[2-(diethylamino)ethyl]-1-(4-hexoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione has a molecular weight of 555.51 g/mol, XLogP of 6.40, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-2-[2-(diethylamino)ethyl]-1-(4-hexoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione is sourced from PubChem (CID 4705410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).