2-[[(1R)-1-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)ethyl]amino]-5-(trifluoromethyl)benzoic acid

C27H22F3NO4 — CID 166111310

IUPAC2-[[(1R)-1-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)ethyl]amino]-5-(trifluoromethyl)benzoic acid
SMILESCc1cc([C@@H](C)Nc2ccc(C(F)(F)F)cc2C(=O)O)c2oc(-c3ccccc3)c(C)c(=O)c2c1
InChIInChI=1S/C27H22F3NO4/c1-14-11-19(16(3)31-22-10-9-18(27(28,29)30)13-20(22)26(33)34)25-21(12-14)23(32)15(2)24(35-25)17-7-5-4-6-8-17/h4-13,16,31H,1-3H3,(H,33,34)/t16-/m1/s1
InChIKeyHMSBQZPFBMCYCH-MRXNPFEDSA-N
MW481.47 g/mol
LogP6.97
Rot. Bonds5

About 2-[[(1R)-1-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)ethyl]amino]-5-(trifluoromethyl)benzoic acid

2-[[(1R)-1-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)ethyl]amino]-5-(trifluoromethyl)benzoic acid (PubChem CID 166111310) has the molecular formula C27H22F3NO4 and a molecular weight of 481.47 g/mol. Its IUPAC name is 2-[[(1R)-1-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)ethyl]amino]-5-(trifluoromethyl)benzoic acid.

Molecular Properties

Compound Name2-[[(1R)-1-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)ethyl]amino]-5-(trifluoromethyl)benzoic acid
PubChem CID166111310
Molecular FormulaC27H22F3NO4
Molecular Weight481.47 g/mol
Exact Mass481.15
IUPAC Name2-[[(1R)-1-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)ethyl]amino]-5-(trifluoromethyl)benzoic acid
SMILESCc1cc([C@@H](C)Nc2ccc(C(F)(F)F)cc2C(=O)O)c2oc(-c3ccccc3)c(C)c(=O)c2c1
InChIInChI=1S/C27H22F3NO4/c1-14-11-19(16(3)31-22-10-9-18(27(28,29)30)13-20(22)26(33)34)25-21(12-14)23(32)15(2)24(35-25)17-7-5-4-6-8-17/h4-13,16,31H,1-3H3,(H,33,34)/t16-/m1/s1
InChIKeyHMSBQZPFBMCYCH-MRXNPFEDSA-N
XLogP6.97
TPSA79.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.47
LogP ≤ 56.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[[(1R)-1-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)ethyl]amino]-5-(trifluoromethyl)benzoic acid with MolForge

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Related Compounds

5-cyano-2-[1-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)ethylamino]benzoic acid
CID 166589419
5-cyano-2-[[(1R)-1-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)ethyl]amino]benzoic acid
CID 166111184
5-chloro-2-[1-[3,6-dimethyl-2-(3-methylphenyl)-4-oxochromen-8-yl]ethylamino]benzoic acid
CID 174163935
3,6-dimethyl-2-phenyl-8-[1-[2-(2,2,2-trifluoro-1-hydroxyethyl)anilino]ethyl]chromen-4-one
CID 169269536
3-chloro-6-[1-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)ethylamino]-2-fluorobenzoic acid
CID 166111398
tert-butyl 2-[1-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)ethylamino]benzoate
CID 169270172
3,6-dimethyl-8-[(1R)-1-(2-methylanilino)ethyl]-2-phenylchromen-4-one
CID 169269773
6-chloro-3-[[(1R)-1-[3-methyl-4-oxo-2-phenyl-6-(trifluoromethyl)chromen-8-yl]ethyl]amino]pyridine-2-carboxylic acid
CID 166111505
2-[[(1R)-1-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)ethyl]amino]-N,N-diethylbenzamide
CID 169270128
2-[1-[2-(3-cyanophenyl)-3,6-dimethyl-4-oxochromen-8-yl]ethylamino]benzoic acid
CID 166111032
2-[[(1R)-1-[2-(2-fluorophenyl)-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]benzoic acid
CID 166111101
8-[1-(2-bromoanilino)ethyl]-3,6-dimethyl-2-phenylchromen-4-one
CID 169269250

Frequently Asked Questions

What is the IUPAC name of 2-[[(1R)-1-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)ethyl]amino]-5-(trifluoromethyl)benzoic acid?
The IUPAC name of 2-[[(1R)-1-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)ethyl]amino]-5-(trifluoromethyl)benzoic acid (CID 166111310) is 2-[[(1R)-1-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)ethyl]amino]-5-(trifluoromethyl)benzoic acid.
What is the SMILES notation for 2-[[(1R)-1-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)ethyl]amino]-5-(trifluoromethyl)benzoic acid?
The canonical SMILES for 2-[[(1R)-1-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)ethyl]amino]-5-(trifluoromethyl)benzoic acid is Cc1cc([C@@H](C)Nc2ccc(C(F)(F)F)cc2C(=O)O)c2oc(-c3ccccc3)c(C)c(=O)c2c1.
What is the InChIKey of 2-[[(1R)-1-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)ethyl]amino]-5-(trifluoromethyl)benzoic acid?
The InChIKey is HMSBQZPFBMCYCH-MRXNPFEDSA-N. The full InChI is InChI=1S/C27H22F3NO4/c1-14-11-19(16(3)31-22-10-9-18(27(28,29)30)13-20(22)26(33)34)25-21(12-14)23(32)15(2)24(35-25)17-7-5-4-6-8-17/h4-13,16,31H,1-3H3,(H,33,34)/t16-/m1/s1.
What are the key properties of 2-[[(1R)-1-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)ethyl]amino]-5-(trifluoromethyl)benzoic acid?
2-[[(1R)-1-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)ethyl]amino]-5-(trifluoromethyl)benzoic acid has a molecular weight of 481.47 g/mol, XLogP of 6.97, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1R)-1-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)ethyl]amino]-5-(trifluoromethyl)benzoic acid is sourced from PubChem (CID 166111310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).