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

C31H37ClN2O6 — CID 4705186

IUPAC7-chloro-1-(4-hexoxy-3-methoxyphenyl)-2-(3-morpholin-4-ylpropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
SMILESCCCCCCOc1ccc(C2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2CCCN2CCOCC2)cc1OC
InChIInChI=1S/C31H37ClN2O6/c1-3-4-5-6-16-39-25-10-8-21(19-26(25)37-2)28-27-29(35)23-20-22(32)9-11-24(23)40-30(27)31(36)34(28)13-7-12-33-14-17-38-18-15-33/h8-11,19-20,28H,3-7,12-18H2,1-2H3
InChIKeySBLVUGPNLLUZOA-UHFFFAOYSA-N
MW569.10 g/mol
LogP5.68
Rot. Bonds12

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

7-chloro-1-(4-hexoxy-3-methoxyphenyl)-2-(3-morpholin-4-ylpropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (PubChem CID 4705186) has the molecular formula C31H37ClN2O6 and a molecular weight of 569.10 g/mol. Its IUPAC name is 7-chloro-1-(4-hexoxy-3-methoxyphenyl)-2-(3-morpholin-4-ylpropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione.

Molecular Properties

Compound Name7-chloro-1-(4-hexoxy-3-methoxyphenyl)-2-(3-morpholin-4-ylpropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
PubChem CID4705186
Molecular FormulaC31H37ClN2O6
Molecular Weight569.10 g/mol
Exact Mass568.23
IUPAC Name7-chloro-1-(4-hexoxy-3-methoxyphenyl)-2-(3-morpholin-4-ylpropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
SMILESCCCCCCOc1ccc(C2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2CCCN2CCOCC2)cc1OC
InChIInChI=1S/C31H37ClN2O6/c1-3-4-5-6-16-39-25-10-8-21(19-26(25)37-2)28-27-29(35)23-20-22(32)9-11-24(23)40-30(27)31(36)34(28)13-7-12-33-14-17-38-18-15-33/h8-11,19-20,28H,3-7,12-18H2,1-2H3
InChIKeySBLVUGPNLLUZOA-UHFFFAOYSA-N
XLogP5.68
TPSA81.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.10
LogP ≤ 55.68
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

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-hexoxy-3-methoxyphenyl)-6,7-dimethyl-2-(3-morpholin-4-ylpropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4705275
1-(3-methoxy-4-pentoxyphenyl)-2-(3-morpholin-4-ylpropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4705096
7-chloro-1-(4-ethoxy-3-methoxyphenyl)-2-(2-morpholin-4-ylethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4709295
7-fluoro-1-(4-hexoxy-3-methoxyphenyl)-2-(2-morpholin-4-ylethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4709499
1-(4-butoxy-3-methoxyphenyl)-7-fluoro-2-(3-morpholin-4-ylpropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4705291
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-(3,4-dimethoxyphenyl)-2-(2-morpholin-4-ylethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4709297
7-chloro-2-(3-morpholin-4-ylpropyl)-1-(3-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4705174
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
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

Frequently Asked Questions

What is the IUPAC name of 7-chloro-1-(4-hexoxy-3-methoxyphenyl)-2-(3-morpholin-4-ylpropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The IUPAC name of 7-chloro-1-(4-hexoxy-3-methoxyphenyl)-2-(3-morpholin-4-ylpropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (CID 4705186) is 7-chloro-1-(4-hexoxy-3-methoxyphenyl)-2-(3-morpholin-4-ylpropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione.
What is the SMILES notation for 7-chloro-1-(4-hexoxy-3-methoxyphenyl)-2-(3-morpholin-4-ylpropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The canonical SMILES for 7-chloro-1-(4-hexoxy-3-methoxyphenyl)-2-(3-morpholin-4-ylpropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione is CCCCCCOc1ccc(C2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2CCCN2CCOCC2)cc1OC.
What is the InChIKey of 7-chloro-1-(4-hexoxy-3-methoxyphenyl)-2-(3-morpholin-4-ylpropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The InChIKey is SBLVUGPNLLUZOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37ClN2O6/c1-3-4-5-6-16-39-25-10-8-21(19-26(25)37-2)28-27-29(35)23-20-22(32)9-11-24(23)40-30(27)31(36)34(28)13-7-12-33-14-17-38-18-15-33/h8-11,19-20,28H,3-7,12-18H2,1-2H3.
What are the key properties of 7-chloro-1-(4-hexoxy-3-methoxyphenyl)-2-(3-morpholin-4-ylpropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
7-chloro-1-(4-hexoxy-3-methoxyphenyl)-2-(3-morpholin-4-ylpropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione has a molecular weight of 569.10 g/mol, XLogP of 5.68, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-1-(4-hexoxy-3-methoxyphenyl)-2-(3-morpholin-4-ylpropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione is sourced from PubChem (CID 4705186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).