(1S)-7-chloro-2-[2-(diethylamino)ethyl]-1-(3-methoxy-4-propoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione

C27H31ClN2O5 — CID 42066389

IUPAC(1S)-7-chloro-2-[2-(diethylamino)ethyl]-1-(3-methoxy-4-propoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
SMILESCCCOc1ccc([C@H]2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2CCN(CC)CC)cc1OC
InChIInChI=1S/C27H31ClN2O5/c1-5-14-34-21-10-8-17(15-22(21)33-4)24-23-25(31)19-16-18(28)9-11-20(19)35-26(23)27(32)30(24)13-12-29(6-2)7-3/h8-11,15-16,24H,5-7,12-14H2,1-4H3/t24-/m0/s1
InChIKeyJGVSAASEEBLNCC-DEOSSOPVSA-N
MW499.01 g/mol
LogP5.13
Rot. Bonds10

About (1S)-7-chloro-2-[2-(diethylamino)ethyl]-1-(3-methoxy-4-propoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione

(1S)-7-chloro-2-[2-(diethylamino)ethyl]-1-(3-methoxy-4-propoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (PubChem CID 42066389) has the molecular formula C27H31ClN2O5 and a molecular weight of 499.01 g/mol. Its IUPAC name is (1S)-7-chloro-2-[2-(diethylamino)ethyl]-1-(3-methoxy-4-propoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione.

Molecular Properties

Compound Name(1S)-7-chloro-2-[2-(diethylamino)ethyl]-1-(3-methoxy-4-propoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
PubChem CID42066389
Molecular FormulaC27H31ClN2O5
Molecular Weight499.01 g/mol
Exact Mass498.19
IUPAC Name(1S)-7-chloro-2-[2-(diethylamino)ethyl]-1-(3-methoxy-4-propoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
SMILESCCCOc1ccc([C@H]2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2CCN(CC)CC)cc1OC
InChIInChI=1S/C27H31ClN2O5/c1-5-14-34-21-10-8-17(15-22(21)33-4)24-23-25(31)19-16-18(28)9-11-20(19)35-26(23)27(32)30(24)13-12-29(6-2)7-3/h8-11,15-16,24H,5-7,12-14H2,1-4H3/t24-/m0/s1
InChIKeyJGVSAASEEBLNCC-DEOSSOPVSA-N
XLogP5.13
TPSA72.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.01
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

7-bromo-1-(4-butoxy-3-methoxyphenyl)-2-[2-(diethylamino)ethyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4705388
7-chloro-2-[3-(dimethylamino)propyl]-1-(4-hexoxy-3-methoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4706018
7-bromo-2-[2-(diethylamino)ethyl]-1-(4-ethoxy-3-methoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4705375
7-chloro-2-[3-(diethylamino)propyl]-1-(4-hydroxy-3-methoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 44812174
7-bromo-2-[2-(diethylamino)ethyl]-1-[3-methoxy-4-(3-methylbutoxy)phenyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4705387
1-(4-butoxy-3-ethoxyphenyl)-7-chloro-2-[2-(dimethylamino)ethyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4705841
7-chloro-1-(4-hexoxy-3-methoxyphenyl)-2-(2-morpholin-4-ylethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4709335
7-chloro-2-(2-methoxyethyl)-1-[3-methoxy-4-(2-methylpropoxy)phenyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4706158
7-chloro-1-(4-hexoxy-3-methoxyphenyl)-2-(3-morpholin-4-ylpropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4705186
7-chloro-1-(4-ethoxy-3-methoxyphenyl)-2-(2-morpholin-4-ylethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4709295
2-[2-(diethylamino)ethyl]-1-(3-methoxy-4-phenylmethoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4702720
(1R)-2-[3-(diethylamino)propyl]-1-(4-ethoxy-3-methoxyphenyl)-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 42066435

Frequently Asked Questions

What is the IUPAC name of (1S)-7-chloro-2-[2-(diethylamino)ethyl]-1-(3-methoxy-4-propoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The IUPAC name of (1S)-7-chloro-2-[2-(diethylamino)ethyl]-1-(3-methoxy-4-propoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (CID 42066389) is (1S)-7-chloro-2-[2-(diethylamino)ethyl]-1-(3-methoxy-4-propoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione.
What is the SMILES notation for (1S)-7-chloro-2-[2-(diethylamino)ethyl]-1-(3-methoxy-4-propoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The canonical SMILES for (1S)-7-chloro-2-[2-(diethylamino)ethyl]-1-(3-methoxy-4-propoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione is CCCOc1ccc([C@H]2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2CCN(CC)CC)cc1OC.
What is the InChIKey of (1S)-7-chloro-2-[2-(diethylamino)ethyl]-1-(3-methoxy-4-propoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The InChIKey is JGVSAASEEBLNCC-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H31ClN2O5/c1-5-14-34-21-10-8-17(15-22(21)33-4)24-23-25(31)19-16-18(28)9-11-20(19)35-26(23)27(32)30(24)13-12-29(6-2)7-3/h8-11,15-16,24H,5-7,12-14H2,1-4H3/t24-/m0/s1.
What are the key properties of (1S)-7-chloro-2-[2-(diethylamino)ethyl]-1-(3-methoxy-4-propoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
(1S)-7-chloro-2-[2-(diethylamino)ethyl]-1-(3-methoxy-4-propoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione has a molecular weight of 499.01 g/mol, XLogP of 5.13, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-7-chloro-2-[2-(diethylamino)ethyl]-1-(3-methoxy-4-propoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione is sourced from PubChem (CID 42066389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).