1-[3-ethoxy-4-(3-methylbutoxy)phenyl]-7-methyl-2-(3-morpholin-4-ylpropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione

C32H40N2O6 — CID 4705142

IUPAC1-[3-ethoxy-4-(3-methylbutoxy)phenyl]-7-methyl-2-(3-morpholin-4-ylpropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
SMILESCCOc1cc(C2c3c(oc4ccc(C)cc4c3=O)C(=O)N2CCCN2CCOCC2)ccc1OCCC(C)C
InChIInChI=1S/C32H40N2O6/c1-5-38-27-20-23(8-10-26(27)39-16-11-21(2)3)29-28-30(35)24-19-22(4)7-9-25(24)40-31(28)32(36)34(29)13-6-12-33-14-17-37-18-15-33/h7-10,19-21,29H,5-6,11-18H2,1-4H3
InChIKeyMWTKVNHYQRXSIS-UHFFFAOYSA-N
MW548.68 g/mol
LogP5.19
Rot. Bonds11

About 1-[3-ethoxy-4-(3-methylbutoxy)phenyl]-7-methyl-2-(3-morpholin-4-ylpropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione

1-[3-ethoxy-4-(3-methylbutoxy)phenyl]-7-methyl-2-(3-morpholin-4-ylpropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (PubChem CID 4705142) has the molecular formula C32H40N2O6 and a molecular weight of 548.68 g/mol. Its IUPAC name is 1-[3-ethoxy-4-(3-methylbutoxy)phenyl]-7-methyl-2-(3-morpholin-4-ylpropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione.

Molecular Properties

Compound Name1-[3-ethoxy-4-(3-methylbutoxy)phenyl]-7-methyl-2-(3-morpholin-4-ylpropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
PubChem CID4705142
Molecular FormulaC32H40N2O6
Molecular Weight548.68 g/mol
Exact Mass548.29
IUPAC Name1-[3-ethoxy-4-(3-methylbutoxy)phenyl]-7-methyl-2-(3-morpholin-4-ylpropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
SMILESCCOc1cc(C2c3c(oc4ccc(C)cc4c3=O)C(=O)N2CCCN2CCOCC2)ccc1OCCC(C)C
InChIInChI=1S/C32H40N2O6/c1-5-38-27-20-23(8-10-26(27)39-16-11-21(2)3)29-28-30(35)24-19-22(4)7-9-25(24)40-31(28)32(36)34(29)13-6-12-33-14-17-37-18-15-33/h7-10,19-21,29H,5-6,11-18H2,1-4H3
InChIKeyMWTKVNHYQRXSIS-UHFFFAOYSA-N
XLogP5.19
TPSA81.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.68
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

7-bromo-1-[3-ethoxy-4-(3-methylbutoxy)phenyl]-2-(3-morpholin-4-ylpropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4705234
1-(3-ethoxy-4-propoxyphenyl)-7-methyl-2-(2-morpholin-4-ylethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4709272
(1R)-1-(3,4-diethoxyphenyl)-2-(3-morpholin-4-ylpropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 31615002
2-benzyl-1-[3-ethoxy-4-(3-methylbutoxy)phenyl]-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18809926
(1R)-1-[3-methoxy-4-(3-methylbutoxy)phenyl]-7-methyl-2-propyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 42387528
1-[3-ethoxy-4-(3-methylbutoxy)phenyl]-2-(furan-2-ylmethyl)-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18820079
1-(3-methoxy-4-prop-2-enoxyphenyl)-7-methyl-2-(3-morpholin-4-ylpropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4705144
7-bromo-1-(3-ethoxy-4-pentoxyphenyl)-2-(2-morpholin-4-ylethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4709384
7-chloro-1-(3-ethoxy-4-prop-2-enoxyphenyl)-2-(3-morpholin-4-ylpropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4705178
1-(4-butoxy-3-ethoxyphenyl)-2-(2-methoxyethyl)-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4706096
(1S)-1-(4-ethoxyphenyl)-7-methyl-2-(2-morpholin-4-ylethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 28836137
1-(4-ethoxy-3-methoxyphenyl)-7-methyl-2-(3-propan-2-yloxypropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18820086

Frequently Asked Questions

What is the IUPAC name of 1-[3-ethoxy-4-(3-methylbutoxy)phenyl]-7-methyl-2-(3-morpholin-4-ylpropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The IUPAC name of 1-[3-ethoxy-4-(3-methylbutoxy)phenyl]-7-methyl-2-(3-morpholin-4-ylpropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (CID 4705142) is 1-[3-ethoxy-4-(3-methylbutoxy)phenyl]-7-methyl-2-(3-morpholin-4-ylpropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione.
What is the SMILES notation for 1-[3-ethoxy-4-(3-methylbutoxy)phenyl]-7-methyl-2-(3-morpholin-4-ylpropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The canonical SMILES for 1-[3-ethoxy-4-(3-methylbutoxy)phenyl]-7-methyl-2-(3-morpholin-4-ylpropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione is CCOc1cc(C2c3c(oc4ccc(C)cc4c3=O)C(=O)N2CCCN2CCOCC2)ccc1OCCC(C)C.
What is the InChIKey of 1-[3-ethoxy-4-(3-methylbutoxy)phenyl]-7-methyl-2-(3-morpholin-4-ylpropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The InChIKey is MWTKVNHYQRXSIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40N2O6/c1-5-38-27-20-23(8-10-26(27)39-16-11-21(2)3)29-28-30(35)24-19-22(4)7-9-25(24)40-31(28)32(36)34(29)13-6-12-33-14-17-37-18-15-33/h7-10,19-21,29H,5-6,11-18H2,1-4H3.
What are the key properties of 1-[3-ethoxy-4-(3-methylbutoxy)phenyl]-7-methyl-2-(3-morpholin-4-ylpropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
1-[3-ethoxy-4-(3-methylbutoxy)phenyl]-7-methyl-2-(3-morpholin-4-ylpropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione has a molecular weight of 548.68 g/mol, XLogP of 5.19, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-ethoxy-4-(3-methylbutoxy)phenyl]-7-methyl-2-(3-morpholin-4-ylpropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione is sourced from PubChem (CID 4705142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).