butyl 4-[1-(3-bromophenyl)-6,7-dimethyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate

C30H26BrNO5 — CID 18856386

IUPACbutyl 4-[1-(3-bromophenyl)-6,7-dimethyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate
SMILESCCCCOC(=O)c1ccc(N2C(=O)c3oc4cc(C)c(C)cc4c(=O)c3C2c2cccc(Br)c2)cc1
InChIInChI=1S/C30H26BrNO5/c1-4-5-13-36-30(35)19-9-11-22(12-10-19)32-26(20-7-6-8-21(31)16-20)25-27(33)23-14-17(2)18(3)15-24(23)37-28(25)29(32)34/h6-12,14-16,26H,4-5,13H2,1-3H3
InChIKeyYVBDJTKKUCWSMQ-UHFFFAOYSA-N
MW560.44 g/mol
LogP6.88
Rot. Bonds6

About butyl 4-[1-(3-bromophenyl)-6,7-dimethyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate

butyl 4-[1-(3-bromophenyl)-6,7-dimethyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate (PubChem CID 18856386) has the molecular formula C30H26BrNO5 and a molecular weight of 560.44 g/mol. Its IUPAC name is butyl 4-[1-(3-bromophenyl)-6,7-dimethyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate.

Molecular Properties

Compound Namebutyl 4-[1-(3-bromophenyl)-6,7-dimethyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate
PubChem CID18856386
Molecular FormulaC30H26BrNO5
Molecular Weight560.44 g/mol
Exact Mass559.10
IUPAC Namebutyl 4-[1-(3-bromophenyl)-6,7-dimethyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate
SMILESCCCCOC(=O)c1ccc(N2C(=O)c3oc4cc(C)c(C)cc4c(=O)c3C2c2cccc(Br)c2)cc1
InChIInChI=1S/C30H26BrNO5/c1-4-5-13-36-30(35)19-9-11-22(12-10-19)32-26(20-7-6-8-21(31)16-20)25-27(33)23-14-17(2)18(3)15-24(23)37-28(25)29(32)34/h6-12,14-16,26H,4-5,13H2,1-3H3
InChIKeyYVBDJTKKUCWSMQ-UHFFFAOYSA-N
XLogP6.88
TPSA76.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.44
LogP ≤ 56.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze butyl 4-[1-(3-bromophenyl)-6,7-dimethyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

butyl 4-[1-(4-bromophenyl)-6,7-dimethyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate
CID 18856457
butyl 4-[1-(4-ethylphenyl)-6,7-dimethyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate
CID 18856636
butyl 4-(7-bromo-3,9-dioxo-1-phenyl-1H-chromeno[2,3-c]pyrrol-2-yl)benzoate
CID 18854304
butyl 4-[7-bromo-1-(3-nitrophenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate
CID 18854358
butyl 4-[1-[4-(2-amino-2-oxoethoxy)phenyl]-6,7-dimethyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate
CID 18857225
ethyl 4-[6,7-dimethyl-3,9-dioxo-1-(4-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate
CID 18856827
ethyl 4-[1-(3-methoxyphenyl)-6,7-dimethyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate
CID 18856683
1-(3-bromophenyl)-6,7-dimethyl-2-(4-methylphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18856383
butyl 4-[7-bromo-1-(4-methylsulfanylphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate
CID 18855275
ethyl 4-[1-(3-ethoxy-4-pentoxyphenyl)-6,7-dimethyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate
CID 18857164
butyl 4-[7-bromo-1-(3-ethoxy-4-hydroxyphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate
CID 18854610
ethyl 4-[1-(4-hexoxy-3-methoxyphenyl)-6,7-dimethyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate
CID 18857272

Frequently Asked Questions

What is the IUPAC name of butyl 4-[1-(3-bromophenyl)-6,7-dimethyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate?
The IUPAC name of butyl 4-[1-(3-bromophenyl)-6,7-dimethyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate (CID 18856386) is butyl 4-[1-(3-bromophenyl)-6,7-dimethyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate.
What is the SMILES notation for butyl 4-[1-(3-bromophenyl)-6,7-dimethyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate?
The canonical SMILES for butyl 4-[1-(3-bromophenyl)-6,7-dimethyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate is CCCCOC(=O)c1ccc(N2C(=O)c3oc4cc(C)c(C)cc4c(=O)c3C2c2cccc(Br)c2)cc1.
What is the InChIKey of butyl 4-[1-(3-bromophenyl)-6,7-dimethyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate?
The InChIKey is YVBDJTKKUCWSMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26BrNO5/c1-4-5-13-36-30(35)19-9-11-22(12-10-19)32-26(20-7-6-8-21(31)16-20)25-27(33)23-14-17(2)18(3)15-24(23)37-28(25)29(32)34/h6-12,14-16,26H,4-5,13H2,1-3H3.
What are the key properties of butyl 4-[1-(3-bromophenyl)-6,7-dimethyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate?
butyl 4-[1-(3-bromophenyl)-6,7-dimethyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate has a molecular weight of 560.44 g/mol, XLogP of 6.88, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-[1-(3-bromophenyl)-6,7-dimethyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate is sourced from PubChem (CID 18856386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).