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

C27H28ClNO5 — CID 78261401

IUPAC7-chloro-1-(3,4-dimethoxyphenyl)-2-(2-phenylethyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
SMILESCOc1ccc(C2C3=C(OC4CCC(Cl)CC4C3=O)C(=O)N2CCc2ccccc2)cc1OC
InChIInChI=1S/C27H28ClNO5/c1-32-21-10-8-17(14-22(21)33-2)24-23-25(30)19-15-18(28)9-11-20(19)34-26(23)27(31)29(24)13-12-16-6-4-3-5-7-16/h3-8,10,14,18-20,24H,9,11-13,15H2,1-2H3
InChIKeyWKTASSHOVWUWKC-UHFFFAOYSA-N
MW481.98 g/mol
LogP4.46
Rot. Bonds6

About 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

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 (PubChem CID 78261401) has the molecular formula C27H28ClNO5 and a molecular weight of 481.98 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name7-chloro-1-(3,4-dimethoxyphenyl)-2-(2-phenylethyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
PubChem CID78261401
Molecular FormulaC27H28ClNO5
Molecular Weight481.98 g/mol
Exact Mass481.17
IUPAC Name7-chloro-1-(3,4-dimethoxyphenyl)-2-(2-phenylethyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
SMILESCOc1ccc(C2C3=C(OC4CCC(Cl)CC4C3=O)C(=O)N2CCc2ccccc2)cc1OC
InChIInChI=1S/C27H28ClNO5/c1-32-21-10-8-17(14-22(21)33-2)24-23-25(30)19-15-18(28)9-11-20(19)34-26(23)27(31)29(24)13-12-16-6-4-3-5-7-16/h3-8,10,14,18-20,24H,9,11-13,15H2,1-2H3
InChIKeyWKTASSHOVWUWKC-UHFFFAOYSA-N
XLogP4.46
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.98
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

7-chloro-2-[2-(3,4-dimethoxyphenyl)ethyl]-1-(4-fluorophenyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 78254249
7-chloro-1-(3,4-dimethoxyphenyl)-2-(2-morpholin-4-ylethyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 74571054
2-[2-(diethylamino)ethyl]-1-(3,4-dimethoxyphenyl)-7-methyl-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 74774038
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
7-chloro-1-(3,4-dimethoxyphenyl)-2-(5-ethyl-1,3,4-thiadiazol-2-yl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 78254542
7-chloro-2-(2-morpholin-4-ylethyl)-1-phenyl-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 78264719
7-chloro-1-(3,4-dimethoxyphenyl)-6-methyl-2-(pyridin-3-ylmethyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 78252239
1-(4-chlorophenyl)-2-(2-phenylethyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 78256029
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
7-chloro-1-(2,5-dimethoxyphenyl)-2-(2-morpholin-4-ylethyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 73262430
7-chloro-2-(3-morpholin-4-ylpropyl)-1-phenyl-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 78264706
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccc(C2C3=C(OC4CCC(Cl)CC4C3=O)C(=O)N2CCc2ccccc2)cc1OC.
What is the InChIKey of 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?
The InChIKey is WKTASSHOVWUWKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClNO5/c1-32-21-10-8-17(14-22(21)33-2)24-23-25(30)19-15-18(28)9-11-20(19)34-26(23)27(31)29(24)13-12-16-6-4-3-5-7-16/h3-8,10,14,18-20,24H,9,11-13,15H2,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 481.98 g/mol, XLogP of 4.46, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 78261401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).