2-[2-(3,4-dimethoxyphenyl)ethyl]-5,7-dimethyl-1-[3-(3-methylbutoxy)phenyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione

C34H37NO6 — CID 18881231

IUPAC2-[2-(3,4-dimethoxyphenyl)ethyl]-5,7-dimethyl-1-[3-(3-methylbutoxy)phenyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione
SMILESCOc1ccc(CCN2C(=O)c3oc4c(C)cc(C)cc4c(=O)c3C2c2cccc(OCCC(C)C)c2)cc1OC
InChIInChI=1S/C34H37NO6/c1-20(2)13-15-40-25-9-7-8-24(19-25)30-29-31(36)26-17-21(3)16-22(4)32(26)41-33(29)34(37)35(30)14-12-23-10-11-27(38-5)28(18-23)39-6/h7-11,16-20,30H,12-15H2,1-6H3
InChIKeyWDTJTYIZZCUDLS-UHFFFAOYSA-N
MW555.67 g/mol
LogP6.64
Rot. Bonds10

About 2-[2-(3,4-dimethoxyphenyl)ethyl]-5,7-dimethyl-1-[3-(3-methylbutoxy)phenyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione

2-[2-(3,4-dimethoxyphenyl)ethyl]-5,7-dimethyl-1-[3-(3-methylbutoxy)phenyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione (PubChem CID 18881231) has the molecular formula C34H37NO6 and a molecular weight of 555.67 g/mol. Its IUPAC name is 2-[2-(3,4-dimethoxyphenyl)ethyl]-5,7-dimethyl-1-[3-(3-methylbutoxy)phenyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione.

Molecular Properties

Compound Name2-[2-(3,4-dimethoxyphenyl)ethyl]-5,7-dimethyl-1-[3-(3-methylbutoxy)phenyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione
PubChem CID18881231
Molecular FormulaC34H37NO6
Molecular Weight555.67 g/mol
Exact Mass555.26
IUPAC Name2-[2-(3,4-dimethoxyphenyl)ethyl]-5,7-dimethyl-1-[3-(3-methylbutoxy)phenyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione
SMILESCOc1ccc(CCN2C(=O)c3oc4c(C)cc(C)cc4c(=O)c3C2c2cccc(OCCC(C)C)c2)cc1OC
InChIInChI=1S/C34H37NO6/c1-20(2)13-15-40-25-9-7-8-24(19-25)30-29-31(36)26-17-21(3)16-22(4)32(26)41-33(29)34(37)35(30)14-12-23-10-11-27(38-5)28(18-23)39-6/h7-11,16-20,30H,12-15H2,1-6H3
InChIKeyWDTJTYIZZCUDLS-UHFFFAOYSA-N
XLogP6.64
TPSA78.21 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.67
LogP ≤ 56.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[2-(3,4-dimethoxyphenyl)ethyl]-5,7-dimethyl-1-(4-propan-2-ylphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4886921
2-[2-(4-methoxyphenyl)ethyl]-5,7-dimethyl-1-(3-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18881194
1-(3-methoxyphenyl)-2-[2-(4-methoxyphenyl)ethyl]-5,7-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4887670
1-(3,4-dichlorophenyl)-2-[2-(3,4-dimethoxyphenyl)ethyl]-5,7-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18881208
2-(3-hydroxypropyl)-1-[3-methoxy-4-(3-methylbutoxy)phenyl]-5,7-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18880574
2-[2-(3,4-dimethoxyphenyl)ethyl]-1-[3-methoxy-4-(3-methylbutoxy)phenyl]-6,8-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18890941
1-[3-methoxy-4-(3-methylbutoxy)phenyl]-5,7-dimethyl-2-pentyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18880814
2-[2-(3,4-dimethoxyphenyl)ethyl]-1-(3-ethoxyphenyl)-6,7-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18820578
2-(furan-2-ylmethyl)-1-[3-methoxy-4-(3-methylbutoxy)phenyl]-5,7-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18880912
2-(2-hydroxyethyl)-5,7-dimethyl-1-(3-propoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18880544
5,7-dimethyl-2-(3-propan-2-yloxypropyl)-1-(3-propoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18881292
7-chloro-2-[2-(3,4-dimethoxyphenyl)ethyl]-6-methyl-1-(3-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18882794

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,4-dimethoxyphenyl)ethyl]-5,7-dimethyl-1-[3-(3-methylbutoxy)phenyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The IUPAC name of 2-[2-(3,4-dimethoxyphenyl)ethyl]-5,7-dimethyl-1-[3-(3-methylbutoxy)phenyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione (CID 18881231) is 2-[2-(3,4-dimethoxyphenyl)ethyl]-5,7-dimethyl-1-[3-(3-methylbutoxy)phenyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione.
What is the SMILES notation for 2-[2-(3,4-dimethoxyphenyl)ethyl]-5,7-dimethyl-1-[3-(3-methylbutoxy)phenyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The canonical SMILES for 2-[2-(3,4-dimethoxyphenyl)ethyl]-5,7-dimethyl-1-[3-(3-methylbutoxy)phenyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione is COc1ccc(CCN2C(=O)c3oc4c(C)cc(C)cc4c(=O)c3C2c2cccc(OCCC(C)C)c2)cc1OC.
What is the InChIKey of 2-[2-(3,4-dimethoxyphenyl)ethyl]-5,7-dimethyl-1-[3-(3-methylbutoxy)phenyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The InChIKey is WDTJTYIZZCUDLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37NO6/c1-20(2)13-15-40-25-9-7-8-24(19-25)30-29-31(36)26-17-21(3)16-22(4)32(26)41-33(29)34(37)35(30)14-12-23-10-11-27(38-5)28(18-23)39-6/h7-11,16-20,30H,12-15H2,1-6H3.
What are the key properties of 2-[2-(3,4-dimethoxyphenyl)ethyl]-5,7-dimethyl-1-[3-(3-methylbutoxy)phenyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione?
2-[2-(3,4-dimethoxyphenyl)ethyl]-5,7-dimethyl-1-[3-(3-methylbutoxy)phenyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione has a molecular weight of 555.67 g/mol, XLogP of 6.64, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,4-dimethoxyphenyl)ethyl]-5,7-dimethyl-1-[3-(3-methylbutoxy)phenyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione is sourced from PubChem (CID 18881231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).