2-(1,3-benzodioxol-5-ylmethyl)-7-chloro-1-(4-hexoxy-3-methoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione

C32H30ClNO7 — CID 18810212

IUPAC2-(1,3-benzodioxol-5-ylmethyl)-7-chloro-1-(4-hexoxy-3-methoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
SMILESCCCCCCOc1ccc(C2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2Cc2ccc3c(c2)OCO3)cc1OC
InChIInChI=1S/C32H30ClNO7/c1-3-4-5-6-13-38-24-11-8-20(15-26(24)37-2)29-28-30(35)22-16-21(33)9-12-23(22)41-31(28)32(36)34(29)17-19-7-10-25-27(14-19)40-18-39-25/h7-12,14-16,29H,3-6,13,17-18H2,1-2H3
InChIKeyRAEICCIBJPKYAC-UHFFFAOYSA-N
MW576.05 g/mol
LogP6.89
Rot. Bonds10

About 2-(1,3-benzodioxol-5-ylmethyl)-7-chloro-1-(4-hexoxy-3-methoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione

2-(1,3-benzodioxol-5-ylmethyl)-7-chloro-1-(4-hexoxy-3-methoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (PubChem CID 18810212) has the molecular formula C32H30ClNO7 and a molecular weight of 576.05 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-ylmethyl)-7-chloro-1-(4-hexoxy-3-methoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-ylmethyl)-7-chloro-1-(4-hexoxy-3-methoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
PubChem CID18810212
Molecular FormulaC32H30ClNO7
Molecular Weight576.05 g/mol
Exact Mass575.17
IUPAC Name2-(1,3-benzodioxol-5-ylmethyl)-7-chloro-1-(4-hexoxy-3-methoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
SMILESCCCCCCOc1ccc(C2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2Cc2ccc3c(c2)OCO3)cc1OC
InChIInChI=1S/C32H30ClNO7/c1-3-4-5-6-13-38-24-11-8-20(15-26(24)37-2)29-28-30(35)22-16-21(33)9-12-23(22)41-31(28)32(36)34(29)17-19-7-10-25-27(14-19)40-18-39-25/h7-12,14-16,29H,3-6,13,17-18H2,1-2H3
InChIKeyRAEICCIBJPKYAC-UHFFFAOYSA-N
XLogP6.89
TPSA87.44 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.05
LogP ≤ 56.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(1,3-benzodioxol-5-ylmethyl)-7-bromo-1-(3-methoxy-4-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18810498
7-chloro-1-(4-hexoxy-3-methoxyphenyl)-2-[(4-methoxyphenyl)methyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18810214
7-chloro-2-(furan-2-ylmethyl)-1-(4-hexoxy-3-methoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18820221
7-chloro-2-[3-(dimethylamino)propyl]-1-(4-hexoxy-3-methoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4706018
7-chloro-1-(4-hexoxy-3-methoxyphenyl)-2-(2-morpholin-4-ylethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4709335
1-(4-butoxy-3-methoxyphenyl)-2-[(4-chlorophenyl)methyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 19113956
2-(1,3-benzodioxol-5-ylmethyl)-7-chloro-1-(4-methylphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 2959051
7-chloro-1-(4-hexoxy-3-methoxyphenyl)-2-(3-morpholin-4-ylpropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4705186
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-methoxy-4-(3-methylbutoxy)phenyl]-6,7-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18810868
2-benzyl-7-fluoro-1-(4-hexoxy-3-methoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18810446
1-(4-butoxy-3-ethoxyphenyl)-7-chloro-2-[(4-methylphenyl)methyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18810178

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-ylmethyl)-7-chloro-1-(4-hexoxy-3-methoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The IUPAC name of 2-(1,3-benzodioxol-5-ylmethyl)-7-chloro-1-(4-hexoxy-3-methoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (CID 18810212) is 2-(1,3-benzodioxol-5-ylmethyl)-7-chloro-1-(4-hexoxy-3-methoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione.
What is the SMILES notation for 2-(1,3-benzodioxol-5-ylmethyl)-7-chloro-1-(4-hexoxy-3-methoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The canonical SMILES for 2-(1,3-benzodioxol-5-ylmethyl)-7-chloro-1-(4-hexoxy-3-methoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione is CCCCCCOc1ccc(C2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2Cc2ccc3c(c2)OCO3)cc1OC.
What is the InChIKey of 2-(1,3-benzodioxol-5-ylmethyl)-7-chloro-1-(4-hexoxy-3-methoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The InChIKey is RAEICCIBJPKYAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30ClNO7/c1-3-4-5-6-13-38-24-11-8-20(15-26(24)37-2)29-28-30(35)22-16-21(33)9-12-23(22)41-31(28)32(36)34(29)17-19-7-10-25-27(14-19)40-18-39-25/h7-12,14-16,29H,3-6,13,17-18H2,1-2H3.
What are the key properties of 2-(1,3-benzodioxol-5-ylmethyl)-7-chloro-1-(4-hexoxy-3-methoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
2-(1,3-benzodioxol-5-ylmethyl)-7-chloro-1-(4-hexoxy-3-methoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione has a molecular weight of 576.05 g/mol, XLogP of 6.89, 10 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)-7-chloro-1-(4-hexoxy-3-methoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione is sourced from PubChem (CID 18810212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).