2-(2-methoxyethyl)-6,8-dimethyl-1-[3-(3-methylbutoxy)phenyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione

C27H31NO5 — CID 19108947

IUPAC2-(2-methoxyethyl)-6,8-dimethyl-1-[3-(3-methylbutoxy)phenyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione
SMILESCOCCN1C(=O)c2oc3cc(C)cc(C)c3c(=O)c2C1c1cccc(OCCC(C)C)c1
InChIInChI=1S/C27H31NO5/c1-16(2)9-11-32-20-8-6-7-19(15-20)24-23-25(29)22-18(4)13-17(3)14-21(22)33-26(23)27(30)28(24)10-12-31-5/h6-8,13-16,24H,9-12H2,1-5H3
InChIKeyXPRNQNFNNBUICF-UHFFFAOYSA-N
MW449.55 g/mol
LogP5.03
Rot. Bonds8

About 2-(2-methoxyethyl)-6,8-dimethyl-1-[3-(3-methylbutoxy)phenyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione

2-(2-methoxyethyl)-6,8-dimethyl-1-[3-(3-methylbutoxy)phenyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione (PubChem CID 19108947) has the molecular formula C27H31NO5 and a molecular weight of 449.55 g/mol. Its IUPAC name is 2-(2-methoxyethyl)-6,8-dimethyl-1-[3-(3-methylbutoxy)phenyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione.

Molecular Properties

Compound Name2-(2-methoxyethyl)-6,8-dimethyl-1-[3-(3-methylbutoxy)phenyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione
PubChem CID19108947
Molecular FormulaC27H31NO5
Molecular Weight449.55 g/mol
Exact Mass449.22
IUPAC Name2-(2-methoxyethyl)-6,8-dimethyl-1-[3-(3-methylbutoxy)phenyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione
SMILESCOCCN1C(=O)c2oc3cc(C)cc(C)c3c(=O)c2C1c1cccc(OCCC(C)C)c1
InChIInChI=1S/C27H31NO5/c1-16(2)9-11-32-20-8-6-7-19(15-20)24-23-25(29)22-18(4)13-17(3)14-21(22)33-26(23)27(30)28(24)10-12-31-5/h6-8,13-16,24H,9-12H2,1-5H3
InChIKeyXPRNQNFNNBUICF-UHFFFAOYSA-N
XLogP5.03
TPSA68.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.55
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(2-methoxyethyl)-6,8-dimethyl-1-[3-(3-methylbutoxy)phenyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The IUPAC name of 2-(2-methoxyethyl)-6,8-dimethyl-1-[3-(3-methylbutoxy)phenyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione (CID 19108947) is 2-(2-methoxyethyl)-6,8-dimethyl-1-[3-(3-methylbutoxy)phenyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione.
What is the SMILES notation for 2-(2-methoxyethyl)-6,8-dimethyl-1-[3-(3-methylbutoxy)phenyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The canonical SMILES for 2-(2-methoxyethyl)-6,8-dimethyl-1-[3-(3-methylbutoxy)phenyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione is COCCN1C(=O)c2oc3cc(C)cc(C)c3c(=O)c2C1c1cccc(OCCC(C)C)c1.
What is the InChIKey of 2-(2-methoxyethyl)-6,8-dimethyl-1-[3-(3-methylbutoxy)phenyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The InChIKey is XPRNQNFNNBUICF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31NO5/c1-16(2)9-11-32-20-8-6-7-19(15-20)24-23-25(29)22-18(4)13-17(3)14-21(22)33-26(23)27(30)28(24)10-12-31-5/h6-8,13-16,24H,9-12H2,1-5H3.
What are the key properties of 2-(2-methoxyethyl)-6,8-dimethyl-1-[3-(3-methylbutoxy)phenyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione?
2-(2-methoxyethyl)-6,8-dimethyl-1-[3-(3-methylbutoxy)phenyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione has a molecular weight of 449.55 g/mol, XLogP of 5.03, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methoxyethyl)-6,8-dimethyl-1-[3-(3-methylbutoxy)phenyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione is sourced from PubChem (CID 19108947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).