2-[1-[9-methyl-7-oxo-3-(trifluoromethyl)-5H-isochromeno[4,3-b]chromen-11-yl]ethylamino]benzoic acid

C27H20F3NO5 — CID 172553547

IUPAC2-[1-[9-methyl-7-oxo-3-(trifluoromethyl)-5H-isochromeno[4,3-b]chromen-11-yl]ethylamino]benzoic acid
SMILESCc1cc(C(C)Nc2ccccc2C(=O)O)c2oc3c(c(=O)c2c1)OCc1cc(C(F)(F)F)ccc1-3
InChIInChI=1S/C27H20F3NO5/c1-13-9-19(14(2)31-21-6-4-3-5-18(21)26(33)34)23-20(10-13)22(32)25-24(36-23)17-8-7-16(27(28,29)30)11-15(17)12-35-25/h3-11,14,31H,12H2,1-2H3,(H,33,34)
InChIKeyDBSUQBPMBGCEKT-UHFFFAOYSA-N
MW495.45 g/mol
LogP6.55
Rot. Bonds4

About 2-[1-[9-methyl-7-oxo-3-(trifluoromethyl)-5H-isochromeno[4,3-b]chromen-11-yl]ethylamino]benzoic acid

2-[1-[9-methyl-7-oxo-3-(trifluoromethyl)-5H-isochromeno[4,3-b]chromen-11-yl]ethylamino]benzoic acid (PubChem CID 172553547) has the molecular formula C27H20F3NO5 and a molecular weight of 495.45 g/mol. Its IUPAC name is 2-[1-[9-methyl-7-oxo-3-(trifluoromethyl)-5H-isochromeno[4,3-b]chromen-11-yl]ethylamino]benzoic acid.

Molecular Properties

Compound Name2-[1-[9-methyl-7-oxo-3-(trifluoromethyl)-5H-isochromeno[4,3-b]chromen-11-yl]ethylamino]benzoic acid
PubChem CID172553547
Molecular FormulaC27H20F3NO5
Molecular Weight495.45 g/mol
Exact Mass495.13
IUPAC Name2-[1-[9-methyl-7-oxo-3-(trifluoromethyl)-5H-isochromeno[4,3-b]chromen-11-yl]ethylamino]benzoic acid
SMILESCc1cc(C(C)Nc2ccccc2C(=O)O)c2oc3c(c(=O)c2c1)OCc1cc(C(F)(F)F)ccc1-3
InChIInChI=1S/C27H20F3NO5/c1-13-9-19(14(2)31-21-6-4-3-5-18(21)26(33)34)23-20(10-13)22(32)25-24(36-23)17-8-7-16(27(28,29)30)11-15(17)12-35-25/h3-11,14,31H,12H2,1-2H3,(H,33,34)
InChIKeyDBSUQBPMBGCEKT-UHFFFAOYSA-N
XLogP6.55
TPSA88.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.45
LogP ≤ 56.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[1-[9-methyl-7-oxo-3-(trifluoromethyl)-5H-isochromeno[4,3-b]chromen-11-yl]ethylamino]benzoic acid with MolForge

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Related Compounds

2-[[(1R)-1-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)ethyl]amino]-5-(trifluoromethyl)benzoic acid
CID 166111310
2-[[(1R)-1-[2-(2-fluorophenyl)-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]benzoic acid
CID 166111101
3-[1-(9-methyl-7-oxo-5H-isochromeno[4,3-b]chromen-11-yl)ethylamino]pyridine-2-carboxamide
CID 172553555
2-[[(1R)-1-[2-(4,4-difluoropiperidin-1-yl)-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]benzoic acid
CID 156876722
2-[[(1R)-1-[2-(4-fluoropiperidin-1-yl)-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]benzoic acid
CID 156876730
2-[1-[2-(6-methoxy-3-pyridinyl)-3,6-dimethyl-4-oxochromen-8-yl]ethylamino]benzoic acid
CID 166111666
2-[1-[2-[4-(2-cyanophenyl)phenyl]-3,6-dimethyl-4-oxochromen-8-yl]ethylamino]benzoic acid
CID 166111414
methanamine;2-[1-[6-methyl-2-[(3Z)-4-methylidene-3-propylidenecyclohexa-1,5-dien-1-yl]-4-oxo-3-(trifluoromethyl)chromen-8-yl]ethylamino]benzoic acid
CID 166146963
2-[1-[2-(3-cyanophenyl)-3,6-dimethyl-4-oxochromen-8-yl]ethylamino]benzoic acid
CID 166111032
2-[[(1R)-1-[6-methyl-4-oxo-3-(3-oxobutylamino)-2-phenylchromen-8-yl]ethyl]amino]benzoic acid
CID 174164027
5-chloro-2-[1-[3,6-dimethyl-2-(3-methylphenyl)-4-oxochromen-8-yl]ethylamino]benzoic acid
CID 174163935
2-[[(1R)-1-[2-[2-(dimethylamino)-1,3-thiazol-5-yl]-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]benzoic acid
CID 166589518

Frequently Asked Questions

What is the IUPAC name of 2-[1-[9-methyl-7-oxo-3-(trifluoromethyl)-5H-isochromeno[4,3-b]chromen-11-yl]ethylamino]benzoic acid?
The IUPAC name of 2-[1-[9-methyl-7-oxo-3-(trifluoromethyl)-5H-isochromeno[4,3-b]chromen-11-yl]ethylamino]benzoic acid (CID 172553547) is 2-[1-[9-methyl-7-oxo-3-(trifluoromethyl)-5H-isochromeno[4,3-b]chromen-11-yl]ethylamino]benzoic acid.
What is the SMILES notation for 2-[1-[9-methyl-7-oxo-3-(trifluoromethyl)-5H-isochromeno[4,3-b]chromen-11-yl]ethylamino]benzoic acid?
The canonical SMILES for 2-[1-[9-methyl-7-oxo-3-(trifluoromethyl)-5H-isochromeno[4,3-b]chromen-11-yl]ethylamino]benzoic acid is Cc1cc(C(C)Nc2ccccc2C(=O)O)c2oc3c(c(=O)c2c1)OCc1cc(C(F)(F)F)ccc1-3.
What is the InChIKey of 2-[1-[9-methyl-7-oxo-3-(trifluoromethyl)-5H-isochromeno[4,3-b]chromen-11-yl]ethylamino]benzoic acid?
The InChIKey is DBSUQBPMBGCEKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20F3NO5/c1-13-9-19(14(2)31-21-6-4-3-5-18(21)26(33)34)23-20(10-13)22(32)25-24(36-23)17-8-7-16(27(28,29)30)11-15(17)12-35-25/h3-11,14,31H,12H2,1-2H3,(H,33,34).
What are the key properties of 2-[1-[9-methyl-7-oxo-3-(trifluoromethyl)-5H-isochromeno[4,3-b]chromen-11-yl]ethylamino]benzoic acid?
2-[1-[9-methyl-7-oxo-3-(trifluoromethyl)-5H-isochromeno[4,3-b]chromen-11-yl]ethylamino]benzoic acid has a molecular weight of 495.45 g/mol, XLogP of 6.55, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[9-methyl-7-oxo-3-(trifluoromethyl)-5H-isochromeno[4,3-b]chromen-11-yl]ethylamino]benzoic acid is sourced from PubChem (CID 172553547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).