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

C24H21ClFNO4 — CID 78261576

IUPAC7-chloro-2-[(4-fluorophenyl)methyl]-1-(4-hydroxyphenyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
SMILESO=C1C2=C(OC3CCC(Cl)CC13)C(=O)N(Cc1ccc(F)cc1)C2c1ccc(O)cc1
InChIInChI=1S/C24H21ClFNO4/c25-15-5-10-19-18(11-15)22(29)20-21(14-3-8-17(28)9-4-14)27(24(30)23(20)31-19)12-13-1-6-16(26)7-2-13/h1-4,6-9,15,18-19,21,28H,5,10-12H2
InChIKeyGDNDGEMMXWPQQX-UHFFFAOYSA-N
MW441.89 g/mol
LogP4.24
Rot. Bonds3

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

7-chloro-2-[(4-fluorophenyl)methyl]-1-(4-hydroxyphenyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione (PubChem CID 78261576) has the molecular formula C24H21ClFNO4 and a molecular weight of 441.89 g/mol. Its IUPAC name is 7-chloro-2-[(4-fluorophenyl)methyl]-1-(4-hydroxyphenyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione.

Molecular Properties

Compound Name7-chloro-2-[(4-fluorophenyl)methyl]-1-(4-hydroxyphenyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
PubChem CID78261576
Molecular FormulaC24H21ClFNO4
Molecular Weight441.89 g/mol
Exact Mass441.11
IUPAC Name7-chloro-2-[(4-fluorophenyl)methyl]-1-(4-hydroxyphenyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
SMILESO=C1C2=C(OC3CCC(Cl)CC13)C(=O)N(Cc1ccc(F)cc1)C2c1ccc(O)cc1
InChIInChI=1S/C24H21ClFNO4/c25-15-5-10-19-18(11-15)22(29)20-21(14-3-8-17(28)9-4-14)27(24(30)23(20)31-19)12-13-1-6-16(26)7-2-13/h1-4,6-9,15,18-19,21,28H,5,10-12H2
InChIKeyGDNDGEMMXWPQQX-UHFFFAOYSA-N
XLogP4.24
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.89
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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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
2-[(4-fluorophenyl)methyl]-1-(4-hydroxy-3-methoxyphenyl)-7-methyl-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 78261505
1-(4-fluorophenyl)-2-[(4-methoxyphenyl)methyl]-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 78248988
2-(furan-2-ylmethyl)-1-(4-hydroxyphenyl)-7-methyl-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 78256111
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-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-(4-fluorophenyl)-2-(2-methoxyethyl)-7-methyl-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 74715953
7-chloro-1-(2-fluorophenyl)-2-(furan-2-ylmethyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 78356604
7-chloro-2-(furan-2-ylmethyl)-1-pyridin-3-yl-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 78203199
7-fluoro-2-[(4-methoxyphenyl)methyl]-1-(4-methylsulfanylphenyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 78224278
7-chloro-1-(4-fluorophenyl)-2-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 78255347
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

Frequently Asked Questions

What is the IUPAC name of 7-chloro-2-[(4-fluorophenyl)methyl]-1-(4-hydroxyphenyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The IUPAC name of 7-chloro-2-[(4-fluorophenyl)methyl]-1-(4-hydroxyphenyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione (CID 78261576) is 7-chloro-2-[(4-fluorophenyl)methyl]-1-(4-hydroxyphenyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione.
What is the SMILES notation for 7-chloro-2-[(4-fluorophenyl)methyl]-1-(4-hydroxyphenyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The canonical SMILES for 7-chloro-2-[(4-fluorophenyl)methyl]-1-(4-hydroxyphenyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione is O=C1C2=C(OC3CCC(Cl)CC13)C(=O)N(Cc1ccc(F)cc1)C2c1ccc(O)cc1.
What is the InChIKey of 7-chloro-2-[(4-fluorophenyl)methyl]-1-(4-hydroxyphenyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The InChIKey is GDNDGEMMXWPQQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClFNO4/c25-15-5-10-19-18(11-15)22(29)20-21(14-3-8-17(28)9-4-14)27(24(30)23(20)31-19)12-13-1-6-16(26)7-2-13/h1-4,6-9,15,18-19,21,28H,5,10-12H2.
What are the key properties of 7-chloro-2-[(4-fluorophenyl)methyl]-1-(4-hydroxyphenyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione?
7-chloro-2-[(4-fluorophenyl)methyl]-1-(4-hydroxyphenyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione has a molecular weight of 441.89 g/mol, XLogP of 4.24, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-2-[(4-fluorophenyl)methyl]-1-(4-hydroxyphenyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione is sourced from PubChem (CID 78261576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).