7-chloro-1-(3-propoxyphenyl)-2-[3-(trifluoromethyl)phenyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione

C27H19ClF3NO4 — CID 18853579

IUPAC7-chloro-1-(3-propoxyphenyl)-2-[3-(trifluoromethyl)phenyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione
SMILESCCCOc1cccc(C2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2c2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C27H19ClF3NO4/c1-2-11-35-19-8-3-5-15(12-19)23-22-24(33)20-14-17(28)9-10-21(20)36-25(22)26(34)32(23)18-7-4-6-16(13-18)27(29,30)31/h3-10,12-14,23H,2,11H2,1H3
InChIKeyJJFAWSRJCPJFSW-UHFFFAOYSA-N
MW513.90 g/mol
LogP7.00
Rot. Bonds5

About 7-chloro-1-(3-propoxyphenyl)-2-[3-(trifluoromethyl)phenyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione

7-chloro-1-(3-propoxyphenyl)-2-[3-(trifluoromethyl)phenyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione (PubChem CID 18853579) has the molecular formula C27H19ClF3NO4 and a molecular weight of 513.90 g/mol. Its IUPAC name is 7-chloro-1-(3-propoxyphenyl)-2-[3-(trifluoromethyl)phenyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione.

Molecular Properties

Compound Name7-chloro-1-(3-propoxyphenyl)-2-[3-(trifluoromethyl)phenyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione
PubChem CID18853579
Molecular FormulaC27H19ClF3NO4
Molecular Weight513.90 g/mol
Exact Mass513.10
IUPAC Name7-chloro-1-(3-propoxyphenyl)-2-[3-(trifluoromethyl)phenyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione
SMILESCCCOc1cccc(C2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2c2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C27H19ClF3NO4/c1-2-11-35-19-8-3-5-15(12-19)23-22-24(33)20-14-17(28)9-10-21(20)36-25(22)26(34)32(23)18-7-4-6-16(13-18)27(29,30)31/h3-10,12-14,23H,2,11H2,1H3
InChIKeyJJFAWSRJCPJFSW-UHFFFAOYSA-N
XLogP7.00
TPSA59.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.90
LogP ≤ 57.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

7-chloro-1-[3-(3-methylbutoxy)phenyl]-2-[3-(trifluoromethyl)phenyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18853687
1-(3-propoxyphenyl)-2-[3-(trifluoromethyl)phenyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18852583
2-(3-bromophenyl)-7-chloro-1-(3-propoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18853585
2-(3-chlorophenyl)-1-(3-propoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18852582
1-(3-butoxyphenyl)-6,7-dimethyl-2-[3-(trifluoromethyl)phenyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18856975
7-chloro-1-(4-methoxyphenyl)-2-[3-(trifluoromethyl)phenyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18853491
1-(3-butoxyphenyl)-2-(3-chlorophenyl)-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18857974
1-(3-butoxyphenyl)-7-chloro-2-(4-ethylphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18853620
7-chloro-2-(4-ethylphenyl)-1-(3-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18853674
7-bromo-2-(3-chlorophenyl)-1-(3-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18855024
(1S)-7-chloro-1-(3-propoxyphenyl)-2-(1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 2035946
7-chloro-1-(3-propoxyphenyl)-2-(1,3-thiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 3740390

Frequently Asked Questions

What is the IUPAC name of 7-chloro-1-(3-propoxyphenyl)-2-[3-(trifluoromethyl)phenyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The IUPAC name of 7-chloro-1-(3-propoxyphenyl)-2-[3-(trifluoromethyl)phenyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione (CID 18853579) is 7-chloro-1-(3-propoxyphenyl)-2-[3-(trifluoromethyl)phenyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione.
What is the SMILES notation for 7-chloro-1-(3-propoxyphenyl)-2-[3-(trifluoromethyl)phenyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The canonical SMILES for 7-chloro-1-(3-propoxyphenyl)-2-[3-(trifluoromethyl)phenyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione is CCCOc1cccc(C2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2c2cccc(C(F)(F)F)c2)c1.
What is the InChIKey of 7-chloro-1-(3-propoxyphenyl)-2-[3-(trifluoromethyl)phenyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The InChIKey is JJFAWSRJCPJFSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19ClF3NO4/c1-2-11-35-19-8-3-5-15(12-19)23-22-24(33)20-14-17(28)9-10-21(20)36-25(22)26(34)32(23)18-7-4-6-16(13-18)27(29,30)31/h3-10,12-14,23H,2,11H2,1H3.
What are the key properties of 7-chloro-1-(3-propoxyphenyl)-2-[3-(trifluoromethyl)phenyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione?
7-chloro-1-(3-propoxyphenyl)-2-[3-(trifluoromethyl)phenyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione has a molecular weight of 513.90 g/mol, XLogP of 7.00, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-1-(3-propoxyphenyl)-2-[3-(trifluoromethyl)phenyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione is sourced from PubChem (CID 18853579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).