(1S)-1-(4-ethoxy-3-methoxyphenyl)-2-[3-(trifluoromethyl)phenyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione

C27H20F3NO5 — CID 2224339

IUPAC(1S)-1-(4-ethoxy-3-methoxyphenyl)-2-[3-(trifluoromethyl)phenyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione
SMILESCCOc1ccc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2cccc(C(F)(F)F)c2)cc1OC
InChIInChI=1S/C27H20F3NO5/c1-3-35-20-12-11-15(13-21(20)34-2)23-22-24(32)18-9-4-5-10-19(18)36-25(22)26(33)31(23)17-8-6-7-16(14-17)27(28,29)30/h4-14,23H,3H2,1-2H3/t23-/m0/s1
InChIKeyOEGLBLQJFXACBI-QHCPKHFHSA-N
MW495.45 g/mol
LogP5.97
Rot. Bonds5

About (1S)-1-(4-ethoxy-3-methoxyphenyl)-2-[3-(trifluoromethyl)phenyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione

(1S)-1-(4-ethoxy-3-methoxyphenyl)-2-[3-(trifluoromethyl)phenyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione (PubChem CID 2224339) has the molecular formula C27H20F3NO5 and a molecular weight of 495.45 g/mol. Its IUPAC name is (1S)-1-(4-ethoxy-3-methoxyphenyl)-2-[3-(trifluoromethyl)phenyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione.

Molecular Properties

Compound Name(1S)-1-(4-ethoxy-3-methoxyphenyl)-2-[3-(trifluoromethyl)phenyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione
PubChem CID2224339
Molecular FormulaC27H20F3NO5
Molecular Weight495.45 g/mol
Exact Mass495.13
IUPAC Name(1S)-1-(4-ethoxy-3-methoxyphenyl)-2-[3-(trifluoromethyl)phenyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione
SMILESCCOc1ccc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2cccc(C(F)(F)F)c2)cc1OC
InChIInChI=1S/C27H20F3NO5/c1-3-35-20-12-11-15(13-21(20)34-2)23-22-24(32)18-9-4-5-10-19(18)36-25(22)26(33)31(23)17-8-6-7-16(14-17)27(28,29)30/h4-14,23H,3H2,1-2H3/t23-/m0/s1
InChIKeyOEGLBLQJFXACBI-QHCPKHFHSA-N
XLogP5.97
TPSA68.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.45
LogP ≤ 55.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(3,4-diethoxyphenyl)-7-methyl-2-[3-(trifluoromethyl)phenyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18858065
1-(4-ethoxy-3-methoxyphenyl)-2-(4-methoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18852168
7-bromo-1-(4-butoxy-3-methoxyphenyl)-2-[3-(trifluoromethyl)phenyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18854774
1-(4-butoxy-3-ethoxyphenyl)-7-methyl-2-[3-(trifluoromethyl)phenyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18858137
7-bromo-1-(4-butoxy-3-ethoxyphenyl)-2-[3-(trifluoromethyl)phenyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18855133
7-bromo-1-(3-methoxy-4-prop-2-enoxyphenyl)-2-[3-(trifluoromethyl)phenyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18855241
1-(3-propoxyphenyl)-2-[3-(trifluoromethyl)phenyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18852583
1-(3-ethoxy-4-hydroxyphenyl)-2-(3-methoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18852271
2-(3-chlorophenyl)-1-(3-ethoxy-4-propoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18852726
2-(3-chlorophenyl)-1-(3-methoxy-4-phenylmethoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18852440
1-(4-butoxy-3-methoxyphenyl)-2-(4-fluorophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18852425
1-(4-ethoxyphenyl)-7-methyl-2-[3-(trifluoromethyl)phenyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18857511

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(4-ethoxy-3-methoxyphenyl)-2-[3-(trifluoromethyl)phenyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The IUPAC name of (1S)-1-(4-ethoxy-3-methoxyphenyl)-2-[3-(trifluoromethyl)phenyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione (CID 2224339) is (1S)-1-(4-ethoxy-3-methoxyphenyl)-2-[3-(trifluoromethyl)phenyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione.
What is the SMILES notation for (1S)-1-(4-ethoxy-3-methoxyphenyl)-2-[3-(trifluoromethyl)phenyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The canonical SMILES for (1S)-1-(4-ethoxy-3-methoxyphenyl)-2-[3-(trifluoromethyl)phenyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione is CCOc1ccc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2cccc(C(F)(F)F)c2)cc1OC.
What is the InChIKey of (1S)-1-(4-ethoxy-3-methoxyphenyl)-2-[3-(trifluoromethyl)phenyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The InChIKey is OEGLBLQJFXACBI-QHCPKHFHSA-N. The full InChI is InChI=1S/C27H20F3NO5/c1-3-35-20-12-11-15(13-21(20)34-2)23-22-24(32)18-9-4-5-10-19(18)36-25(22)26(33)31(23)17-8-6-7-16(14-17)27(28,29)30/h4-14,23H,3H2,1-2H3/t23-/m0/s1.
What are the key properties of (1S)-1-(4-ethoxy-3-methoxyphenyl)-2-[3-(trifluoromethyl)phenyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione?
(1S)-1-(4-ethoxy-3-methoxyphenyl)-2-[3-(trifluoromethyl)phenyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione has a molecular weight of 495.45 g/mol, XLogP of 5.97, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(4-ethoxy-3-methoxyphenyl)-2-[3-(trifluoromethyl)phenyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione is sourced from PubChem (CID 2224339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).