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

C32H33NO5 — CID 18809926

IUPAC2-benzyl-1-[3-ethoxy-4-(3-methylbutoxy)phenyl]-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
SMILESCCOc1cc(C2c3c(oc4ccc(C)cc4c3=O)C(=O)N2Cc2ccccc2)ccc1OCCC(C)C
InChIInChI=1S/C32H33NO5/c1-5-36-27-18-23(12-14-26(27)37-16-15-20(2)3)29-28-30(34)24-17-21(4)11-13-25(24)38-31(28)32(35)33(29)19-22-9-7-6-8-10-22/h6-14,17-18,20,29H,5,15-16,19H2,1-4H3
InChIKeyRYGYXTZQVHQHDI-UHFFFAOYSA-N
MW511.62 g/mol
LogP6.67
Rot. Bonds9

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

2-benzyl-1-[3-ethoxy-4-(3-methylbutoxy)phenyl]-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione (PubChem CID 18809926) has the molecular formula C32H33NO5 and a molecular weight of 511.62 g/mol. Its IUPAC name is 2-benzyl-1-[3-ethoxy-4-(3-methylbutoxy)phenyl]-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione.

Molecular Properties

Compound Name2-benzyl-1-[3-ethoxy-4-(3-methylbutoxy)phenyl]-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
PubChem CID18809926
Molecular FormulaC32H33NO5
Molecular Weight511.62 g/mol
Exact Mass511.24
IUPAC Name2-benzyl-1-[3-ethoxy-4-(3-methylbutoxy)phenyl]-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
SMILESCCOc1cc(C2c3c(oc4ccc(C)cc4c3=O)C(=O)N2Cc2ccccc2)ccc1OCCC(C)C
InChIInChI=1S/C32H33NO5/c1-5-36-27-18-23(12-14-26(27)37-16-15-20(2)3)29-28-30(34)24-17-21(4)11-13-25(24)38-31(28)32(35)33(29)19-22-9-7-6-8-10-22/h6-14,17-18,20,29H,5,15-16,19H2,1-4H3
InChIKeyRYGYXTZQVHQHDI-UHFFFAOYSA-N
XLogP6.67
TPSA68.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.62
LogP ≤ 56.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[3-ethoxy-4-(3-methylbutoxy)phenyl]-2-(furan-2-ylmethyl)-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18820079
(1R)-1-[3-methoxy-4-(3-methylbutoxy)phenyl]-7-methyl-2-(pyridin-3-ylmethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 40841951
2-benzyl-7-bromo-1-(3-ethoxy-4-propoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18810657
1-(3-ethoxy-4-phenylmethoxyphenyl)-2-(furan-2-ylmethyl)-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18820076
2-[(2-chlorophenyl)methyl]-1-(3,4-diethoxyphenyl)-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18809899
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
(1R)-1-[3-methoxy-4-(3-methylbutoxy)phenyl]-7-methyl-2-propyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 42387528
7-fluoro-1-[3-methoxy-4-(3-methylbutoxy)phenyl]-2-[(4-methylphenyl)methyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18810323
1-(4-butoxy-3-ethoxyphenyl)-7-chloro-2-[(4-methylphenyl)methyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18810178
2-benzyl-1-(3-ethoxy-4-phenylmethoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18809675
(1R)-1-[3-ethoxy-4-(3-methylbutoxy)phenyl]-2-(2-hydroxyethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 27350301
2-(3-chloro-4-methoxyphenyl)-1-[3-ethoxy-4-(3-methylbutoxy)phenyl]-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18858177

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-1-[3-ethoxy-4-(3-methylbutoxy)phenyl]-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The IUPAC name of 2-benzyl-1-[3-ethoxy-4-(3-methylbutoxy)phenyl]-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione (CID 18809926) is 2-benzyl-1-[3-ethoxy-4-(3-methylbutoxy)phenyl]-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione.
What is the SMILES notation for 2-benzyl-1-[3-ethoxy-4-(3-methylbutoxy)phenyl]-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The canonical SMILES for 2-benzyl-1-[3-ethoxy-4-(3-methylbutoxy)phenyl]-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione is CCOc1cc(C2c3c(oc4ccc(C)cc4c3=O)C(=O)N2Cc2ccccc2)ccc1OCCC(C)C.
What is the InChIKey of 2-benzyl-1-[3-ethoxy-4-(3-methylbutoxy)phenyl]-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The InChIKey is RYGYXTZQVHQHDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33NO5/c1-5-36-27-18-23(12-14-26(27)37-16-15-20(2)3)29-28-30(34)24-17-21(4)11-13-25(24)38-31(28)32(35)33(29)19-22-9-7-6-8-10-22/h6-14,17-18,20,29H,5,15-16,19H2,1-4H3.
What are the key properties of 2-benzyl-1-[3-ethoxy-4-(3-methylbutoxy)phenyl]-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione?
2-benzyl-1-[3-ethoxy-4-(3-methylbutoxy)phenyl]-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione has a molecular weight of 511.62 g/mol, XLogP of 6.67, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-1-[3-ethoxy-4-(3-methylbutoxy)phenyl]-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione is sourced from PubChem (CID 18809926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).