butyl 4-[1-(4-methylphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate

C29H25NO5 — CID 18851997

IUPACbutyl 4-[1-(4-methylphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate
SMILESCCCCOC(=O)c1ccc(N2C(=O)c3oc4ccccc4c(=O)c3C2c2ccc(C)cc2)cc1
InChIInChI=1S/C29H25NO5/c1-3-4-17-34-29(33)20-13-15-21(16-14-20)30-25(19-11-9-18(2)10-12-19)24-26(31)22-7-5-6-8-23(22)35-27(24)28(30)32/h5-16,25H,3-4,17H2,1-2H3
InChIKeyUNHVUACXFVUALN-UHFFFAOYSA-N
MW467.52 g/mol
LogP5.81
Rot. Bonds6

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

butyl 4-[1-(4-methylphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate (PubChem CID 18851997) has the molecular formula C29H25NO5 and a molecular weight of 467.52 g/mol. Its IUPAC name is butyl 4-[1-(4-methylphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate.

Molecular Properties

Compound Namebutyl 4-[1-(4-methylphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate
PubChem CID18851997
Molecular FormulaC29H25NO5
Molecular Weight467.52 g/mol
Exact Mass467.17
IUPAC Namebutyl 4-[1-(4-methylphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate
SMILESCCCCOC(=O)c1ccc(N2C(=O)c3oc4ccccc4c(=O)c3C2c2ccc(C)cc2)cc1
InChIInChI=1S/C29H25NO5/c1-3-4-17-34-29(33)20-13-15-21(16-14-20)30-25(19-11-9-18(2)10-12-19)24-26(31)22-7-5-6-8-23(22)35-27(24)28(30)32/h5-16,25H,3-4,17H2,1-2H3
InChIKeyUNHVUACXFVUALN-UHFFFAOYSA-N
XLogP5.81
TPSA76.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.52
LogP ≤ 55.81
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-(4-methylphenyl)-1-(4-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18852453
ethyl 4-[1-(4-butoxy-3-ethoxyphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate
CID 18852790
butyl 4-(7-bromo-3,9-dioxo-1-phenyl-1H-chromeno[2,3-c]pyrrol-2-yl)benzoate
CID 18854304
butyl 4-[1-(4-ethylphenyl)-6,7-dimethyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate
CID 18856636
butyl 4-[1-(4-bromophenyl)-6,7-dimethyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate
CID 18856457
ethyl 4-[1-(4-nitrophenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate
CID 18852059
butyl 4-[1-(4-hydroxy-3-methoxyphenyl)-7-methyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate
CID 18857599
ethyl 4-(7-methyl-3,9-dioxo-1-phenyl-1H-chromeno[2,3-c]pyrrol-2-yl)benzoate
CID 18857324
methyl 4-[2-(4-ethylphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl]benzoate
CID 18852535
methyl 4-[2-(4-ethoxyphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl]benzoate
CID 18852531
butyl 4-[7-chloro-3,9-dioxo-1-(4-propoxyphenyl)-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate
CID 18853328
butyl 4-[7-chloro-1-(4-ethoxyphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate
CID 18853151

Frequently Asked Questions

What is the IUPAC name of butyl 4-[1-(4-methylphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate?
The IUPAC name of butyl 4-[1-(4-methylphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate (CID 18851997) is butyl 4-[1-(4-methylphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate.
What is the SMILES notation for butyl 4-[1-(4-methylphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate?
The canonical SMILES for butyl 4-[1-(4-methylphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate is CCCCOC(=O)c1ccc(N2C(=O)c3oc4ccccc4c(=O)c3C2c2ccc(C)cc2)cc1.
What is the InChIKey of butyl 4-[1-(4-methylphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate?
The InChIKey is UNHVUACXFVUALN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25NO5/c1-3-4-17-34-29(33)20-13-15-21(16-14-20)30-25(19-11-9-18(2)10-12-19)24-26(31)22-7-5-6-8-23(22)35-27(24)28(30)32/h5-16,25H,3-4,17H2,1-2H3.
What are the key properties of butyl 4-[1-(4-methylphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate?
butyl 4-[1-(4-methylphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate has a molecular weight of 467.52 g/mol, XLogP of 5.81, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-[1-(4-methylphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate is sourced from PubChem (CID 18851997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).