6-chloro-7-[1-[(4-chlorobenzoyl)amino]-2-methylpropan-2-yl]-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid

C22H18Cl2F3NO4 — CID 58934590

IUPAC6-chloro-7-[1-[(4-chlorobenzoyl)amino]-2-methylpropan-2-yl]-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
SMILESCC(C)(CNC(=O)c1ccc(Cl)cc1)c1cc2c(cc1Cl)C=C(C(=O)O)C(C(F)(F)F)O2
InChIInChI=1S/C22H18Cl2F3NO4/c1-21(2,10-28-19(29)11-3-5-13(23)6-4-11)15-9-17-12(8-16(15)24)7-14(20(30)31)18(32-17)22(25,26)27/h3-9,18H,10H2,1-2H3,(H,28,29)(H,30,31)
InChIKeyUNINMINMSOQXJU-UHFFFAOYSA-N
MW488.29 g/mol
LogP5.49
Rot. Bonds5

About 6-chloro-7-[1-[(4-chlorobenzoyl)amino]-2-methylpropan-2-yl]-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid

6-chloro-7-[1-[(4-chlorobenzoyl)amino]-2-methylpropan-2-yl]-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid (PubChem CID 58934590) has the molecular formula C22H18Cl2F3NO4 and a molecular weight of 488.29 g/mol. Its IUPAC name is 6-chloro-7-[1-[(4-chlorobenzoyl)amino]-2-methylpropan-2-yl]-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid.

Molecular Properties

Compound Name6-chloro-7-[1-[(4-chlorobenzoyl)amino]-2-methylpropan-2-yl]-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
PubChem CID58934590
Molecular FormulaC22H18Cl2F3NO4
Molecular Weight488.29 g/mol
Exact Mass487.06
IUPAC Name6-chloro-7-[1-[(4-chlorobenzoyl)amino]-2-methylpropan-2-yl]-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
SMILESCC(C)(CNC(=O)c1ccc(Cl)cc1)c1cc2c(cc1Cl)C=C(C(=O)O)C(C(F)(F)F)O2
InChIInChI=1S/C22H18Cl2F3NO4/c1-21(2,10-28-19(29)11-3-5-13(23)6-4-11)15-9-17-12(8-16(15)24)7-14(20(30)31)18(32-17)22(25,26)27/h3-9,18H,10H2,1-2H3,(H,28,29)(H,30,31)
InChIKeyUNINMINMSOQXJU-UHFFFAOYSA-N
XLogP5.49
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.29
LogP ≤ 55.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 6-chloro-7-[1-[(4-chlorobenzoyl)amino]-2-methylpropan-2-yl]-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid with MolForge

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Related Compounds

6-chloro-7-[2-methyl-1-(propylamino)butan-2-yl]-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 142947346
6-chloro-7-ethyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid;ethane
CID 142971023
7-benzyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid;ethane
CID 142947310
6-chloro-7-propan-2-yl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 10471276
6-chloro-7-(2-chloro-4-ethylphenoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 11177988
6-chloro-7-cyclopropyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 58934979
6-chloro-7-[methyl(2-methylpropyl)amino]-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 53316645
6-chloro-7-(2-cyclohexylethyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid;ethane
CID 142947240
6-chloro-7-[(3-chloro-2-methoxy-5-methylphenyl)methyl]-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 58934614
6-chloro-7-(2,4-dichloro-6-methylphenoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 11430936
ethane;6-ethyl-7-hydroxy-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 142947320
(2S)-2-[[(2S)-7-tert-butyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 118222374

Frequently Asked Questions

What is the IUPAC name of 6-chloro-7-[1-[(4-chlorobenzoyl)amino]-2-methylpropan-2-yl]-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid?
The IUPAC name of 6-chloro-7-[1-[(4-chlorobenzoyl)amino]-2-methylpropan-2-yl]-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid (CID 58934590) is 6-chloro-7-[1-[(4-chlorobenzoyl)amino]-2-methylpropan-2-yl]-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid.
What is the SMILES notation for 6-chloro-7-[1-[(4-chlorobenzoyl)amino]-2-methylpropan-2-yl]-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid?
The canonical SMILES for 6-chloro-7-[1-[(4-chlorobenzoyl)amino]-2-methylpropan-2-yl]-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid is CC(C)(CNC(=O)c1ccc(Cl)cc1)c1cc2c(cc1Cl)C=C(C(=O)O)C(C(F)(F)F)O2.
What is the InChIKey of 6-chloro-7-[1-[(4-chlorobenzoyl)amino]-2-methylpropan-2-yl]-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid?
The InChIKey is UNINMINMSOQXJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18Cl2F3NO4/c1-21(2,10-28-19(29)11-3-5-13(23)6-4-11)15-9-17-12(8-16(15)24)7-14(20(30)31)18(32-17)22(25,26)27/h3-9,18H,10H2,1-2H3,(H,28,29)(H,30,31).
What are the key properties of 6-chloro-7-[1-[(4-chlorobenzoyl)amino]-2-methylpropan-2-yl]-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid?
6-chloro-7-[1-[(4-chlorobenzoyl)amino]-2-methylpropan-2-yl]-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid has a molecular weight of 488.29 g/mol, XLogP of 5.49, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-7-[1-[(4-chlorobenzoyl)amino]-2-methylpropan-2-yl]-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid is sourced from PubChem (CID 58934590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).