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

C25H24ClNO3 — CID 78256029

IUPAC1-(4-chlorophenyl)-2-(2-phenylethyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
SMILESO=C1C2=C(OC3CCCCC13)C(=O)N(CCc1ccccc1)C2c1ccc(Cl)cc1
InChIInChI=1S/C25H24ClNO3/c26-18-12-10-17(11-13-18)22-21-23(28)19-8-4-5-9-20(19)30-24(21)25(29)27(22)15-14-16-6-2-1-3-7-16/h1-3,6-7,10-13,19-20,22H,4-5,8-9,14-15H2
InChIKeySABJPBBWPKOLSS-UHFFFAOYSA-N
MW421.92 g/mol
LogP4.88
Rot. Bonds4

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

1-(4-chlorophenyl)-2-(2-phenylethyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione (PubChem CID 78256029) has the molecular formula C25H24ClNO3 and a molecular weight of 421.92 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-2-(2-phenylethyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione.

Molecular Properties

Compound Name1-(4-chlorophenyl)-2-(2-phenylethyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
PubChem CID78256029
Molecular FormulaC25H24ClNO3
Molecular Weight421.92 g/mol
Exact Mass421.14
IUPAC Name1-(4-chlorophenyl)-2-(2-phenylethyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
SMILESO=C1C2=C(OC3CCCCC13)C(=O)N(CCc1ccccc1)C2c1ccc(Cl)cc1
InChIInChI=1S/C25H24ClNO3/c26-18-12-10-17(11-13-18)22-21-23(28)19-8-4-5-9-20(19)30-24(21)25(29)27(22)15-14-16-6-2-1-3-7-16/h1-3,6-7,10-13,19-20,22H,4-5,8-9,14-15H2
InChIKeySABJPBBWPKOLSS-UHFFFAOYSA-N
XLogP4.88
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.92
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-(4-chlorophenyl)-2-(2-phenylethyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione with MolForge

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Related Compounds

1-(4-chlorophenyl)-2-ethyl-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 78254437
7-fluoro-1-(4-fluorophenyl)-2-(2-phenylethyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 78263701
1-(3-methoxyphenyl)-2-[2-(4-methoxyphenyl)ethyl]-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 78246396
1-(4-chlorophenyl)-7-fluoro-2-[2-(4-methoxyphenyl)ethyl]-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 78255140
1-(3,4-dichlorophenyl)-2-(2-hydroxyethyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 74525186
1-(3,4-dichlorophenyl)-2-(3-hydroxypropyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 74525181
1-(4-ethylphenyl)-2-(2-methoxyethyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 74711976
2-(oxolan-2-ylmethyl)-1-phenyl-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 78254690
7-chloro-1-(3,4-dimethoxyphenyl)-2-(2-phenylethyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 78261401
2-[3-(dimethylamino)propyl]-1-(4-methylphenyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 78256349
2-[3-(dimethylamino)propyl]-1-(4-ethylphenyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 74711975
2-butyl-1-(4-methoxyphenyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 73259990

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-2-(2-phenylethyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The IUPAC name of 1-(4-chlorophenyl)-2-(2-phenylethyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione (CID 78256029) is 1-(4-chlorophenyl)-2-(2-phenylethyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione.
What is the SMILES notation for 1-(4-chlorophenyl)-2-(2-phenylethyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The canonical SMILES for 1-(4-chlorophenyl)-2-(2-phenylethyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione is O=C1C2=C(OC3CCCCC13)C(=O)N(CCc1ccccc1)C2c1ccc(Cl)cc1.
What is the InChIKey of 1-(4-chlorophenyl)-2-(2-phenylethyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The InChIKey is SABJPBBWPKOLSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClNO3/c26-18-12-10-17(11-13-18)22-21-23(28)19-8-4-5-9-20(19)30-24(21)25(29)27(22)15-14-16-6-2-1-3-7-16/h1-3,6-7,10-13,19-20,22H,4-5,8-9,14-15H2.
What are the key properties of 1-(4-chlorophenyl)-2-(2-phenylethyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione?
1-(4-chlorophenyl)-2-(2-phenylethyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione has a molecular weight of 421.92 g/mol, XLogP of 4.88, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-2-(2-phenylethyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione is sourced from PubChem (CID 78256029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).