2-(5-chloro-2-pyridinyl)-1-(3-hydroxyphenyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione

C22H19ClN2O4 — CID 78227604

IUPAC2-(5-chloro-2-pyridinyl)-1-(3-hydroxyphenyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
SMILESO=C1C2=C(OC3CCCCC13)C(=O)N(c1ccc(Cl)cn1)C2c1cccc(O)c1
InChIInChI=1S/C22H19ClN2O4/c23-13-8-9-17(24-11-13)25-19(12-4-3-5-14(26)10-12)18-20(27)15-6-1-2-7-16(15)29-21(18)22(25)28/h3-5,8-11,15-16,19,26H,1-2,6-7H2
InChIKeyRSMDBMJHRNFFNX-UHFFFAOYSA-N
MW410.86 g/mol
LogP3.94
Rot. Bonds2

About 2-(5-chloro-2-pyridinyl)-1-(3-hydroxyphenyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione

2-(5-chloro-2-pyridinyl)-1-(3-hydroxyphenyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione (PubChem CID 78227604) has the molecular formula C22H19ClN2O4 and a molecular weight of 410.86 g/mol. Its IUPAC name is 2-(5-chloro-2-pyridinyl)-1-(3-hydroxyphenyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione.

Molecular Properties

Compound Name2-(5-chloro-2-pyridinyl)-1-(3-hydroxyphenyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
PubChem CID78227604
Molecular FormulaC22H19ClN2O4
Molecular Weight410.86 g/mol
Exact Mass410.10
IUPAC Name2-(5-chloro-2-pyridinyl)-1-(3-hydroxyphenyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
SMILESO=C1C2=C(OC3CCCCC13)C(=O)N(c1ccc(Cl)cn1)C2c1cccc(O)c1
InChIInChI=1S/C22H19ClN2O4/c23-13-8-9-17(24-11-13)25-19(12-4-3-5-14(26)10-12)18-20(27)15-6-1-2-7-16(15)29-21(18)22(25)28/h3-5,8-11,15-16,19,26H,1-2,6-7H2
InChIKeyRSMDBMJHRNFFNX-UHFFFAOYSA-N
XLogP3.94
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.86
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(5-chloro-2-pyridinyl)-1-(2-fluorophenyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 78255077
2-(5-chloro-2-pyridinyl)-1-(3-ethoxy-4-propoxyphenyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 78255088
1-(4-chlorophenyl)-2-(5-methyl-1,2-oxazol-3-yl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 78261638
1-(3-hydroxyphenyl)-6,7-dimethyl-2-(6-methyl-2-pyridinyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 78229783
1-(3-propoxyphenyl)-2-pyridin-2-yl-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 78332848
2-(6-chloro-1,3-benzothiazol-2-yl)-1-(3-fluorophenyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 74742781
1-(4-tert-butylphenyl)-2-(6-methyl-2-pyridinyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 78317315
2-(6-methyl-2-pyridinyl)-1-(4-methylsulfanylphenyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 78355269
1-(3-chlorophenyl)-2-(pyridin-3-ylmethyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 78254430
1-(3-ethoxyphenyl)-2-(1,3-thiazol-2-yl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 78261382
1-(3-hydroxyphenyl)-6,7-dimethyl-2-(1,3-thiazol-2-yl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 78261441
7-bromo-1-(4-chlorophenyl)-2-(6-methyl-2-pyridinyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 78336429

Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-2-pyridinyl)-1-(3-hydroxyphenyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The IUPAC name of 2-(5-chloro-2-pyridinyl)-1-(3-hydroxyphenyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione (CID 78227604) is 2-(5-chloro-2-pyridinyl)-1-(3-hydroxyphenyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione.
What is the SMILES notation for 2-(5-chloro-2-pyridinyl)-1-(3-hydroxyphenyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The canonical SMILES for 2-(5-chloro-2-pyridinyl)-1-(3-hydroxyphenyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione is O=C1C2=C(OC3CCCCC13)C(=O)N(c1ccc(Cl)cn1)C2c1cccc(O)c1.
What is the InChIKey of 2-(5-chloro-2-pyridinyl)-1-(3-hydroxyphenyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The InChIKey is RSMDBMJHRNFFNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClN2O4/c23-13-8-9-17(24-11-13)25-19(12-4-3-5-14(26)10-12)18-20(27)15-6-1-2-7-16(15)29-21(18)22(25)28/h3-5,8-11,15-16,19,26H,1-2,6-7H2.
What are the key properties of 2-(5-chloro-2-pyridinyl)-1-(3-hydroxyphenyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione?
2-(5-chloro-2-pyridinyl)-1-(3-hydroxyphenyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione has a molecular weight of 410.86 g/mol, XLogP of 3.94, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloro-2-pyridinyl)-1-(3-hydroxyphenyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione is sourced from PubChem (CID 78227604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).