tert-butyl 2-[1-[2-[4-amino-3-(methyliminomethyl)phenyl]-6-methyl-4-oxo-3-(trifluoromethyl)chromen-8-yl]ethylamino]benzoate

C32H32F3N3O4 — CID 166147066

IUPACtert-butyl 2-[1-[2-[4-amino-3-(methyliminomethyl)phenyl]-6-methyl-4-oxo-3-(trifluoromethyl)chromen-8-yl]ethylamino]benzoate
SMILESC/N=C/c1cc(-c2oc3c(C(C)Nc4ccccc4C(=O)OC(C)(C)C)cc(C)cc3c(=O)c2C(F)(F)F)ccc1N
InChIInChI=1S/C32H32F3N3O4/c1-17-13-22(18(2)38-25-10-8-7-9-21(25)30(40)42-31(3,4)5)29-23(14-17)27(39)26(32(33,34)35)28(41-29)19-11-12-24(36)20(15-19)16-37-6/h7-16,18,38H,36H2,1-6H3/b37-16+
InChIKeyIIYRNWNDKRPCCV-YLYVUXRMSA-N
MW579.62 g/mol
LogP7.55
Rot. Bonds6

About tert-butyl 2-[1-[2-[4-amino-3-(methyliminomethyl)phenyl]-6-methyl-4-oxo-3-(trifluoromethyl)chromen-8-yl]ethylamino]benzoate

tert-butyl 2-[1-[2-[4-amino-3-(methyliminomethyl)phenyl]-6-methyl-4-oxo-3-(trifluoromethyl)chromen-8-yl]ethylamino]benzoate (PubChem CID 166147066) has the molecular formula C32H32F3N3O4 and a molecular weight of 579.62 g/mol. Its IUPAC name is tert-butyl 2-[1-[2-[4-amino-3-(methyliminomethyl)phenyl]-6-methyl-4-oxo-3-(trifluoromethyl)chromen-8-yl]ethylamino]benzoate.

Molecular Properties

Compound Nametert-butyl 2-[1-[2-[4-amino-3-(methyliminomethyl)phenyl]-6-methyl-4-oxo-3-(trifluoromethyl)chromen-8-yl]ethylamino]benzoate
PubChem CID166147066
Molecular FormulaC32H32F3N3O4
Molecular Weight579.62 g/mol
Exact Mass579.23
IUPAC Nametert-butyl 2-[1-[2-[4-amino-3-(methyliminomethyl)phenyl]-6-methyl-4-oxo-3-(trifluoromethyl)chromen-8-yl]ethylamino]benzoate
SMILESC/N=C/c1cc(-c2oc3c(C(C)Nc4ccccc4C(=O)OC(C)(C)C)cc(C)cc3c(=O)c2C(F)(F)F)ccc1N
InChIInChI=1S/C32H32F3N3O4/c1-17-13-22(18(2)38-25-10-8-7-9-21(25)30(40)42-31(3,4)5)29-23(14-17)27(39)26(32(33,34)35)28(41-29)19-11-12-24(36)20(15-19)16-37-6/h7-16,18,38H,36H2,1-6H3/b37-16+
InChIKeyIIYRNWNDKRPCCV-YLYVUXRMSA-N
XLogP7.55
TPSA106.92 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.62
LogP ≤ 57.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 2-[1-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)ethylamino]benzoate
CID 169270172
2-[1-[2-[4-amino-3-(methyliminomethyl)phenyl]-6-methyl-4-oxochromen-8-yl]ethylamino]benzoic acid
CID 166146838
2-[[(1R)-1-[2-[4-amino-3-(methyliminomethyl)phenyl]-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]-6-fluorobenzoic acid
CID 166146992
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
tert-butyl 3-[1-[2-[4-amino-3-(methyliminomethyl)phenyl]-6-methyl-4-oxochromen-8-yl]ethylamino]-6-chloropyridine-2-carboxylate
CID 166147067
2-[4-amino-3-(methyliminomethyl)phenyl]-8-[1-[[6-chloro-2-(trifluoromethyl)-3-pyridinyl]amino]ethyl]-3,6-dimethylchromen-4-one
CID 169268917
tert-butyl 2-[1-[2-(4-fluorophenyl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylamino]benzoate
CID 171520556
2-[[(1R)-1-[6-methyl-4-oxo-3-(3-oxobutylamino)-2-phenylchromen-8-yl]ethyl]amino]benzoic acid
CID 174164027
2-[[(1R)-1-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)ethyl]amino]-5-(trifluoromethyl)benzoic acid
CID 166111310
methyl 3-[3,6-dimethyl-8-[(1R)-1-[2-(methylcarbamoyl)anilino]ethyl]-4-oxochromen-2-yl]benzoate
CID 169269377
2-[1-[2-(6-methoxy-3-pyridinyl)-3,6-dimethyl-4-oxochromen-8-yl]ethylamino]benzoic acid
CID 166111666
tert-butyl 3-[1-[2-[(E)-3-amino-1-methyliminobut-2-en-2-yl]-3,6-dimethyl-4-oxochromen-8-yl]ethylamino]-6-chloropyridine-2-carboxylate
CID 169269803

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[1-[2-[4-amino-3-(methyliminomethyl)phenyl]-6-methyl-4-oxo-3-(trifluoromethyl)chromen-8-yl]ethylamino]benzoate?
The IUPAC name of tert-butyl 2-[1-[2-[4-amino-3-(methyliminomethyl)phenyl]-6-methyl-4-oxo-3-(trifluoromethyl)chromen-8-yl]ethylamino]benzoate (CID 166147066) is tert-butyl 2-[1-[2-[4-amino-3-(methyliminomethyl)phenyl]-6-methyl-4-oxo-3-(trifluoromethyl)chromen-8-yl]ethylamino]benzoate.
What is the SMILES notation for tert-butyl 2-[1-[2-[4-amino-3-(methyliminomethyl)phenyl]-6-methyl-4-oxo-3-(trifluoromethyl)chromen-8-yl]ethylamino]benzoate?
The canonical SMILES for tert-butyl 2-[1-[2-[4-amino-3-(methyliminomethyl)phenyl]-6-methyl-4-oxo-3-(trifluoromethyl)chromen-8-yl]ethylamino]benzoate is C/N=C/c1cc(-c2oc3c(C(C)Nc4ccccc4C(=O)OC(C)(C)C)cc(C)cc3c(=O)c2C(F)(F)F)ccc1N.
What is the InChIKey of tert-butyl 2-[1-[2-[4-amino-3-(methyliminomethyl)phenyl]-6-methyl-4-oxo-3-(trifluoromethyl)chromen-8-yl]ethylamino]benzoate?
The InChIKey is IIYRNWNDKRPCCV-YLYVUXRMSA-N. The full InChI is InChI=1S/C32H32F3N3O4/c1-17-13-22(18(2)38-25-10-8-7-9-21(25)30(40)42-31(3,4)5)29-23(14-17)27(39)26(32(33,34)35)28(41-29)19-11-12-24(36)20(15-19)16-37-6/h7-16,18,38H,36H2,1-6H3/b37-16+.
What are the key properties of tert-butyl 2-[1-[2-[4-amino-3-(methyliminomethyl)phenyl]-6-methyl-4-oxo-3-(trifluoromethyl)chromen-8-yl]ethylamino]benzoate?
tert-butyl 2-[1-[2-[4-amino-3-(methyliminomethyl)phenyl]-6-methyl-4-oxo-3-(trifluoromethyl)chromen-8-yl]ethylamino]benzoate has a molecular weight of 579.62 g/mol, XLogP of 7.55, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[1-[2-[4-amino-3-(methyliminomethyl)phenyl]-6-methyl-4-oxo-3-(trifluoromethyl)chromen-8-yl]ethylamino]benzoate is sourced from PubChem (CID 166147066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).