(1S)-7-chloro-1-(3-ethoxy-4-propoxyphenyl)-2-(2-morpholin-4-ium-4-ylethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione

C28H32ClN2O6+ — CID 2204594

IUPAC(1S)-7-chloro-1-(3-ethoxy-4-propoxyphenyl)-2-(2-morpholin-4-ium-4-ylethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
SMILESCCCOc1ccc([C@H]2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2CC[NH+]2CCOCC2)cc1OCC
InChIInChI=1S/C28H31ClN2O6/c1-3-13-36-22-7-5-18(16-23(22)35-4-2)25-24-26(32)20-17-19(29)6-8-21(20)37-27(24)28(33)31(25)10-9-30-11-14-34-15-12-30/h5-8,16-17,25H,3-4,9-15H2,1-2H3/p+1/t25-/m0/s1
InChIKeyTXBLFWLUMOYRCQ-VWLOTQADSA-O
MW528.03 g/mol
LogP3.09
Rot. Bonds9

About (1S)-7-chloro-1-(3-ethoxy-4-propoxyphenyl)-2-(2-morpholin-4-ium-4-ylethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione

(1S)-7-chloro-1-(3-ethoxy-4-propoxyphenyl)-2-(2-morpholin-4-ium-4-ylethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (PubChem CID 2204594) has the molecular formula C28H32ClN2O6+ and a molecular weight of 528.03 g/mol. Its IUPAC name is (1S)-7-chloro-1-(3-ethoxy-4-propoxyphenyl)-2-(2-morpholin-4-ium-4-ylethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione.

Molecular Properties

Compound Name(1S)-7-chloro-1-(3-ethoxy-4-propoxyphenyl)-2-(2-morpholin-4-ium-4-ylethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
PubChem CID2204594
Molecular FormulaC28H32ClN2O6+
Molecular Weight528.03 g/mol
Exact Mass527.19
IUPAC Name(1S)-7-chloro-1-(3-ethoxy-4-propoxyphenyl)-2-(2-morpholin-4-ium-4-ylethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
SMILESCCCOc1ccc([C@H]2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2CC[NH+]2CCOCC2)cc1OCC
InChIInChI=1S/C28H31ClN2O6/c1-3-13-36-22-7-5-18(16-23(22)35-4-2)25-24-26(32)20-17-19(29)6-8-21(20)37-27(24)28(33)31(25)10-9-30-11-14-34-15-12-30/h5-8,16-17,25H,3-4,9-15H2,1-2H3/p+1/t25-/m0/s1
InChIKeyTXBLFWLUMOYRCQ-VWLOTQADSA-O
XLogP3.09
TPSA82.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.03
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (1S)-7-chloro-1-(3-ethoxy-4-propoxyphenyl)-2-(2-morpholin-4-ium-4-ylethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione with MolForge

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Related Compounds

(1S)-7-chloro-1-(3,4-dimethoxyphenyl)-2-(3-morpholin-4-ium-4-ylpropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 2242619
7-chloro-1-(3,4-dimethoxyphenyl)-2-(3-morpholin-4-ium-4-ylpropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 3356299
7-chloro-1-(4-ethoxy-3-methoxyphenyl)-2-(2-morpholin-4-ylethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4709295
1-(4-butoxy-3-ethoxyphenyl)-7-chloro-2-[2-(dimethylamino)ethyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4705841
1-(3-ethoxy-4-propoxyphenyl)-7-methyl-2-(2-morpholin-4-ylethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4709272
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-(2-morpholin-4-ylethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4709335
1-(4-butoxy-3-ethoxyphenyl)-7-chloro-2-[(4-methylphenyl)methyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18810178
(1S)-7-chloro-2-[2-(diethylamino)ethyl]-1-(3-methoxy-4-propoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 42066389
(1S)-1-(3-ethoxy-4-propoxyphenyl)-2-propyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 27315395
7-chloro-1-(4-hexoxy-3-methoxyphenyl)-2-(3-morpholin-4-ylpropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4705186
7-bromo-1-(3-ethoxy-4-pentoxyphenyl)-2-(2-morpholin-4-ylethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4709384

Frequently Asked Questions

What is the IUPAC name of (1S)-7-chloro-1-(3-ethoxy-4-propoxyphenyl)-2-(2-morpholin-4-ium-4-ylethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The IUPAC name of (1S)-7-chloro-1-(3-ethoxy-4-propoxyphenyl)-2-(2-morpholin-4-ium-4-ylethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (CID 2204594) is (1S)-7-chloro-1-(3-ethoxy-4-propoxyphenyl)-2-(2-morpholin-4-ium-4-ylethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione.
What is the SMILES notation for (1S)-7-chloro-1-(3-ethoxy-4-propoxyphenyl)-2-(2-morpholin-4-ium-4-ylethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The canonical SMILES for (1S)-7-chloro-1-(3-ethoxy-4-propoxyphenyl)-2-(2-morpholin-4-ium-4-ylethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione is CCCOc1ccc([C@H]2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2CC[NH+]2CCOCC2)cc1OCC.
What is the InChIKey of (1S)-7-chloro-1-(3-ethoxy-4-propoxyphenyl)-2-(2-morpholin-4-ium-4-ylethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The InChIKey is TXBLFWLUMOYRCQ-VWLOTQADSA-O. The full InChI is InChI=1S/C28H31ClN2O6/c1-3-13-36-22-7-5-18(16-23(22)35-4-2)25-24-26(32)20-17-19(29)6-8-21(20)37-27(24)28(33)31(25)10-9-30-11-14-34-15-12-30/h5-8,16-17,25H,3-4,9-15H2,1-2H3/p+1/t25-/m0/s1.
What are the key properties of (1S)-7-chloro-1-(3-ethoxy-4-propoxyphenyl)-2-(2-morpholin-4-ium-4-ylethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
(1S)-7-chloro-1-(3-ethoxy-4-propoxyphenyl)-2-(2-morpholin-4-ium-4-ylethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione has a molecular weight of 528.03 g/mol, XLogP of 3.09, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-7-chloro-1-(3-ethoxy-4-propoxyphenyl)-2-(2-morpholin-4-ium-4-ylethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione is sourced from PubChem (CID 2204594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).