ethyl 2-[1-(4-hexoxyphenyl)-6,7-dimethyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate

C32H34N2O6S — CID 4708150

IUPACethyl 2-[1-(4-hexoxyphenyl)-6,7-dimethyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCCCCCCOc1ccc(C2c3c(oc4cc(C)c(C)cc4c3=O)C(=O)N2c2nc(C)c(C(=O)OCC)s2)cc1
InChIInChI=1S/C32H34N2O6S/c1-6-8-9-10-15-39-22-13-11-21(12-14-22)26-25-27(35)23-16-18(3)19(4)17-24(23)40-28(25)30(36)34(26)32-33-20(5)29(41-32)31(37)38-7-2/h11-14,16-17,26H,6-10,15H2,1-5H3
InChIKeyWHUIMIUZKLRZJF-UHFFFAOYSA-N
MW574.70 g/mol
LogP7.06
Rot. Bonds10

About ethyl 2-[1-(4-hexoxyphenyl)-6,7-dimethyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate

ethyl 2-[1-(4-hexoxyphenyl)-6,7-dimethyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 4708150) has the molecular formula C32H34N2O6S and a molecular weight of 574.70 g/mol. Its IUPAC name is ethyl 2-[1-(4-hexoxyphenyl)-6,7-dimethyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[1-(4-hexoxyphenyl)-6,7-dimethyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate
PubChem CID4708150
Molecular FormulaC32H34N2O6S
Molecular Weight574.70 g/mol
Exact Mass574.21
IUPAC Nameethyl 2-[1-(4-hexoxyphenyl)-6,7-dimethyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCCCCCCOc1ccc(C2c3c(oc4cc(C)c(C)cc4c3=O)C(=O)N2c2nc(C)c(C(=O)OCC)s2)cc1
InChIInChI=1S/C32H34N2O6S/c1-6-8-9-10-15-39-22-13-11-21(12-14-22)26-25-27(35)23-16-18(3)19(4)17-24(23)40-28(25)30(36)34(26)32-33-20(5)29(41-32)31(37)38-7-2/h11-14,16-17,26H,6-10,15H2,1-5H3
InChIKeyWHUIMIUZKLRZJF-UHFFFAOYSA-N
XLogP7.06
TPSA98.94 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.70
LogP ≤ 57.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze ethyl 2-[1-(4-hexoxyphenyl)-6,7-dimethyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[1-(4-hexoxyphenyl)-6,7-dimethyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 2-[1-(4-hexoxyphenyl)-6,7-dimethyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate (CID 4708150) is ethyl 2-[1-(4-hexoxyphenyl)-6,7-dimethyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 2-[1-(4-hexoxyphenyl)-6,7-dimethyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 2-[1-(4-hexoxyphenyl)-6,7-dimethyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate is CCCCCCOc1ccc(C2c3c(oc4cc(C)c(C)cc4c3=O)C(=O)N2c2nc(C)c(C(=O)OCC)s2)cc1.
What is the InChIKey of ethyl 2-[1-(4-hexoxyphenyl)-6,7-dimethyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate?
The InChIKey is WHUIMIUZKLRZJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34N2O6S/c1-6-8-9-10-15-39-22-13-11-21(12-14-22)26-25-27(35)23-16-18(3)19(4)17-24(23)40-28(25)30(36)34(26)32-33-20(5)29(41-32)31(37)38-7-2/h11-14,16-17,26H,6-10,15H2,1-5H3.
What are the key properties of ethyl 2-[1-(4-hexoxyphenyl)-6,7-dimethyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate?
ethyl 2-[1-(4-hexoxyphenyl)-6,7-dimethyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 574.70 g/mol, XLogP of 7.06, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[1-(4-hexoxyphenyl)-6,7-dimethyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 4708150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).