2-(1,3-benzodioxol-5-ylmethyl)-1-[3-methoxy-4-(2-methylpropoxy)phenyl]-6,7-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione

C32H31NO7 — CID 18811036

IUPAC2-(1,3-benzodioxol-5-ylmethyl)-1-[3-methoxy-4-(2-methylpropoxy)phenyl]-6,7-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
SMILESCOc1cc(C2c3c(oc4cc(C)c(C)cc4c3=O)C(=O)N2Cc2ccc3c(c2)OCO3)ccc1OCC(C)C
InChIInChI=1S/C32H31NO7/c1-17(2)15-37-23-9-7-21(13-26(23)36-5)29-28-30(34)22-10-18(3)19(4)11-25(22)40-31(28)32(35)33(29)14-20-6-8-24-27(12-20)39-16-38-24/h6-13,17,29H,14-16H2,1-5H3
InChIKeyXQZZPNZYZJEFIN-UHFFFAOYSA-N
MW541.60 g/mol
LogP5.93
Rot. Bonds7

About 2-(1,3-benzodioxol-5-ylmethyl)-1-[3-methoxy-4-(2-methylpropoxy)phenyl]-6,7-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione

2-(1,3-benzodioxol-5-ylmethyl)-1-[3-methoxy-4-(2-methylpropoxy)phenyl]-6,7-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione (PubChem CID 18811036) has the molecular formula C32H31NO7 and a molecular weight of 541.60 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-ylmethyl)-1-[3-methoxy-4-(2-methylpropoxy)phenyl]-6,7-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-ylmethyl)-1-[3-methoxy-4-(2-methylpropoxy)phenyl]-6,7-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
PubChem CID18811036
Molecular FormulaC32H31NO7
Molecular Weight541.60 g/mol
Exact Mass541.21
IUPAC Name2-(1,3-benzodioxol-5-ylmethyl)-1-[3-methoxy-4-(2-methylpropoxy)phenyl]-6,7-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
SMILESCOc1cc(C2c3c(oc4cc(C)c(C)cc4c3=O)C(=O)N2Cc2ccc3c(c2)OCO3)ccc1OCC(C)C
InChIInChI=1S/C32H31NO7/c1-17(2)15-37-23-9-7-21(13-26(23)36-5)29-28-30(34)22-10-18(3)19(4)11-25(22)40-31(28)32(35)33(29)14-20-6-8-24-27(12-20)39-16-38-24/h6-13,17,29H,14-16H2,1-5H3
InChIKeyXQZZPNZYZJEFIN-UHFFFAOYSA-N
XLogP5.93
TPSA87.44 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.60
LogP ≤ 55.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-(1,3-benzodioxol-5-ylmethyl)-1-[3-methoxy-4-(3-methylbutoxy)phenyl]-6,7-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18810868
7-chloro-1-[3-methoxy-4-(2-methylpropoxy)phenyl]-6-methyl-2-[(4-methylphenyl)methyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18882590
2-(1,3-benzodioxol-5-ylmethyl)-1-[3-methoxy-4-(3-methylbutoxy)phenyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 5144798
2-(1,3-benzodioxol-5-ylmethyl)-1-(3-methoxyphenyl)-6,7-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18810840
7-fluoro-2-[(4-fluorophenyl)methyl]-1-[3-methoxy-4-(2-methylpropoxy)phenyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18810457
2-(1,3-benzodioxol-5-ylmethyl)-7-bromo-1-(3-methoxy-4-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18810498
2-(1,3-benzodioxol-5-ylmethyl)-7-chloro-1-(4-hexoxy-3-methoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18810212
1-[3-methoxy-4-(2-methylpropoxy)phenyl]-6,8-dimethyl-2-[(4-methylphenyl)methyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 19109184
7-chloro-2-(furan-2-ylmethyl)-1-[3-methoxy-4-(2-methylpropoxy)phenyl]-6-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18882494
2-(1,3-benzodioxol-5-ylmethyl)-7-methyl-1-(4-propan-2-ylphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4134354
2-(1,3-benzodioxol-5-ylmethyl)-1-(3-ethoxy-4-prop-2-enoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 5144807
2-[2-(3,4-dimethoxyphenyl)ethyl]-1-(4-ethoxy-3-methoxyphenyl)-6,7-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18820562

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-ylmethyl)-1-[3-methoxy-4-(2-methylpropoxy)phenyl]-6,7-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The IUPAC name of 2-(1,3-benzodioxol-5-ylmethyl)-1-[3-methoxy-4-(2-methylpropoxy)phenyl]-6,7-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione (CID 18811036) is 2-(1,3-benzodioxol-5-ylmethyl)-1-[3-methoxy-4-(2-methylpropoxy)phenyl]-6,7-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione.
What is the SMILES notation for 2-(1,3-benzodioxol-5-ylmethyl)-1-[3-methoxy-4-(2-methylpropoxy)phenyl]-6,7-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The canonical SMILES for 2-(1,3-benzodioxol-5-ylmethyl)-1-[3-methoxy-4-(2-methylpropoxy)phenyl]-6,7-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione is COc1cc(C2c3c(oc4cc(C)c(C)cc4c3=O)C(=O)N2Cc2ccc3c(c2)OCO3)ccc1OCC(C)C.
What is the InChIKey of 2-(1,3-benzodioxol-5-ylmethyl)-1-[3-methoxy-4-(2-methylpropoxy)phenyl]-6,7-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The InChIKey is XQZZPNZYZJEFIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31NO7/c1-17(2)15-37-23-9-7-21(13-26(23)36-5)29-28-30(34)22-10-18(3)19(4)11-25(22)40-31(28)32(35)33(29)14-20-6-8-24-27(12-20)39-16-38-24/h6-13,17,29H,14-16H2,1-5H3.
What are the key properties of 2-(1,3-benzodioxol-5-ylmethyl)-1-[3-methoxy-4-(2-methylpropoxy)phenyl]-6,7-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione?
2-(1,3-benzodioxol-5-ylmethyl)-1-[3-methoxy-4-(2-methylpropoxy)phenyl]-6,7-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione has a molecular weight of 541.60 g/mol, XLogP of 5.93, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-ylmethyl)-1-[3-methoxy-4-(2-methylpropoxy)phenyl]-6,7-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione is sourced from PubChem (CID 18811036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).