ethyl 4-[7-chloro-1-(4-hexoxyphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate

C32H30ClNO6 — CID 18853840

IUPACethyl 4-[7-chloro-1-(4-hexoxyphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate
SMILESCCCCCCOc1ccc(C2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2c2ccc(C(=O)OCC)cc2)cc1
InChIInChI=1S/C32H30ClNO6/c1-3-5-6-7-18-39-24-15-10-20(11-16-24)28-27-29(35)25-19-22(33)12-17-26(25)40-30(27)31(36)34(28)23-13-8-21(9-14-23)32(37)38-4-2/h8-17,19,28H,3-7,18H2,1-2H3
InChIKeyMPUDDIOHACJNKC-UHFFFAOYSA-N
MW560.05 g/mol
LogP7.33
Rot. Bonds10

About ethyl 4-[7-chloro-1-(4-hexoxyphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate

ethyl 4-[7-chloro-1-(4-hexoxyphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate (PubChem CID 18853840) has the molecular formula C32H30ClNO6 and a molecular weight of 560.05 g/mol. Its IUPAC name is ethyl 4-[7-chloro-1-(4-hexoxyphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate.

Molecular Properties

Compound Nameethyl 4-[7-chloro-1-(4-hexoxyphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate
PubChem CID18853840
Molecular FormulaC32H30ClNO6
Molecular Weight560.05 g/mol
Exact Mass559.18
IUPAC Nameethyl 4-[7-chloro-1-(4-hexoxyphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate
SMILESCCCCCCOc1ccc(C2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2c2ccc(C(=O)OCC)cc2)cc1
InChIInChI=1S/C32H30ClNO6/c1-3-5-6-7-18-39-24-15-10-20(11-16-24)28-27-29(35)25-19-22(33)12-17-26(25)40-30(27)31(36)34(28)23-13-8-21(9-14-23)32(37)38-4-2/h8-17,19,28H,3-7,18H2,1-2H3
InChIKeyMPUDDIOHACJNKC-UHFFFAOYSA-N
XLogP7.33
TPSA86.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.05
LogP ≤ 57.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl 4-[7-chloro-1-(4-hexoxyphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate with MolForge

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Related Compounds

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
ethyl 4-[7-fluoro-3,9-dioxo-1-(4-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate
CID 18855826
ethyl 4-[6,7-dimethyl-3,9-dioxo-1-(4-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate
CID 18856827
ethyl 4-[7-chloro-1-(4-methylsulfanylphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate
CID 18853929
ethyl 4-[7-chloro-1-(4-nitrophenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate
CID 18853054
ethyl 4-[1-(4-ethoxyphenyl)-7-fluoro-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate
CID 18855520
7-chloro-1-(4-hexoxyphenyl)-2-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18879709
2-(4-acetylphenyl)-6,7-dimethyl-1-(4-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18856825
butyl 4-[7-chloro-1-[3-ethoxy-4-(3-methylbutoxy)phenyl]-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate
CID 18853811
ethyl 4-[7-chloro-3,9-dioxo-1-(3-phenoxyphenyl)-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate
CID 18853234
7-chloro-2-methyl-1-(4-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18879694

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[7-chloro-1-(4-hexoxyphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate?
The IUPAC name of ethyl 4-[7-chloro-1-(4-hexoxyphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate (CID 18853840) is ethyl 4-[7-chloro-1-(4-hexoxyphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate.
What is the SMILES notation for ethyl 4-[7-chloro-1-(4-hexoxyphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate?
The canonical SMILES for ethyl 4-[7-chloro-1-(4-hexoxyphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate is CCCCCCOc1ccc(C2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2c2ccc(C(=O)OCC)cc2)cc1.
What is the InChIKey of ethyl 4-[7-chloro-1-(4-hexoxyphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate?
The InChIKey is MPUDDIOHACJNKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30ClNO6/c1-3-5-6-7-18-39-24-15-10-20(11-16-24)28-27-29(35)25-19-22(33)12-17-26(25)40-30(27)31(36)34(28)23-13-8-21(9-14-23)32(37)38-4-2/h8-17,19,28H,3-7,18H2,1-2H3.
What are the key properties of ethyl 4-[7-chloro-1-(4-hexoxyphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate?
ethyl 4-[7-chloro-1-(4-hexoxyphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate has a molecular weight of 560.05 g/mol, XLogP of 7.33, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[7-chloro-1-(4-hexoxyphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate is sourced from PubChem (CID 18853840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).