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

C26H29ClN2O4 — CID 40837565

IUPAC(1S)-7-chloro-2-[3-(diethylamino)propyl]-1-(4-ethoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
SMILESCCOc1ccc([C@H]2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2CCCN(CC)CC)cc1
InChIInChI=1S/C26H29ClN2O4/c1-4-28(5-2)14-7-15-29-23(17-8-11-19(12-9-17)32-6-3)22-24(30)20-16-18(27)10-13-21(20)33-25(22)26(29)31/h8-13,16,23H,4-7,14-15H2,1-3H3/t23-/m0/s1
InChIKeyVUYKFXGAOAQUKD-QHCPKHFHSA-N
MW468.98 g/mol
LogP5.12
Rot. Bonds9

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

(1S)-7-chloro-2-[3-(diethylamino)propyl]-1-(4-ethoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (PubChem CID 40837565) has the molecular formula C26H29ClN2O4 and a molecular weight of 468.98 g/mol. Its IUPAC name is (1S)-7-chloro-2-[3-(diethylamino)propyl]-1-(4-ethoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione.

Molecular Properties

Compound Name(1S)-7-chloro-2-[3-(diethylamino)propyl]-1-(4-ethoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
PubChem CID40837565
Molecular FormulaC26H29ClN2O4
Molecular Weight468.98 g/mol
Exact Mass468.18
IUPAC Name(1S)-7-chloro-2-[3-(diethylamino)propyl]-1-(4-ethoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
SMILESCCOc1ccc([C@H]2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2CCCN(CC)CC)cc1
InChIInChI=1S/C26H29ClN2O4/c1-4-28(5-2)14-7-15-29-23(17-8-11-19(12-9-17)32-6-3)22-24(30)20-16-18(27)10-13-21(20)33-25(22)26(29)31/h8-13,16,23H,4-7,14-15H2,1-3H3/t23-/m0/s1
InChIKeyVUYKFXGAOAQUKD-QHCPKHFHSA-N
XLogP5.12
TPSA62.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.98
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(1S)-7-chloro-2-[3-(diethylamino)propyl]-1-(4-methylphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 2242481
7-chloro-2-[3-(diethylamino)propyl]-1-(4-ethylphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 44812180
(1R)-7-chloro-2-[3-(dimethylamino)propyl]-1-(4-propoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 2242570
7-chloro-2-[3-(diethylamino)propyl]-1-(4-hydroxy-3-methoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 44812174
1-(4-chlorophenyl)-2-[3-(diethylamino)propyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 3992814
(1R)-7-chloro-2-[3-(dimethylamino)propyl]-1-(3-ethoxy-4-hydroxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 39866958
2-[3-(diethylamino)propyl]-6-ethoxy-1-(3,4,5-trimethoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 23472606
7-chloro-2-[3-(dimethylamino)propyl]-1-(4-methylphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4551176
1-(4-ethoxyphenyl)-7-fluoro-2-(3-hydroxypropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4210008
(1R)-2-[3-(diethylamino)propyl]-1-(4-ethoxy-3-methoxyphenyl)-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 42066435
3-[7-chloro-3,9-dioxo-1-(4-prop-2-enoxyphenyl)-1H-chromeno[2,3-c]pyrrol-2-yl]propyl-dimethylazanium
CID 5142034
3-[(1R)-7-chloro-1-(3-ethoxyphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]propyl-dimethylazanium
CID 2242530

Frequently Asked Questions

What is the IUPAC name of (1S)-7-chloro-2-[3-(diethylamino)propyl]-1-(4-ethoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The IUPAC name of (1S)-7-chloro-2-[3-(diethylamino)propyl]-1-(4-ethoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (CID 40837565) is (1S)-7-chloro-2-[3-(diethylamino)propyl]-1-(4-ethoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione.
What is the SMILES notation for (1S)-7-chloro-2-[3-(diethylamino)propyl]-1-(4-ethoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The canonical SMILES for (1S)-7-chloro-2-[3-(diethylamino)propyl]-1-(4-ethoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione is CCOc1ccc([C@H]2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2CCCN(CC)CC)cc1.
What is the InChIKey of (1S)-7-chloro-2-[3-(diethylamino)propyl]-1-(4-ethoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The InChIKey is VUYKFXGAOAQUKD-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H29ClN2O4/c1-4-28(5-2)14-7-15-29-23(17-8-11-19(12-9-17)32-6-3)22-24(30)20-16-18(27)10-13-21(20)33-25(22)26(29)31/h8-13,16,23H,4-7,14-15H2,1-3H3/t23-/m0/s1.
What are the key properties of (1S)-7-chloro-2-[3-(diethylamino)propyl]-1-(4-ethoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
(1S)-7-chloro-2-[3-(diethylamino)propyl]-1-(4-ethoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione has a molecular weight of 468.98 g/mol, XLogP of 5.12, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-7-chloro-2-[3-(diethylamino)propyl]-1-(4-ethoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione is sourced from PubChem (CID 40837565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).