1-[2-[4-(dimethylamino)phenyl]imino-6-(trifluoromethyl)chromen-3-yl]ethanone;1-[2-(4-hydroxyphenyl)imino-6-(trifluoromethyl)chromen-3-yl]ethanone;methane;1-[2-(4-methylsulfonylphenyl)imino-6-(trifluoromethyl)chromen-3-yl]ethanone;2-(4-nitrophenyl)imino-6-(trifluoromethyl)chromene-3-carboxamide

C75H57F12N7O13S — CID 159944154

IUPAC1-[2-[4-(dimethylamino)phenyl]imino-6-(trifluoromethyl)chromen-3-yl]ethanone;1-[2-(4-hydroxyphenyl)imino-6-(trifluoromethyl)chromen-3-yl]ethanone;methane;1-[2-(4-methylsulfonylphenyl)imino-6-(trifluoromethyl)chromen-3-yl]ethanone;2-(4-nitrophenyl)imino-6-(trifluoromethyl)chromene-3-carboxamide
SMILESC.CC(=O)c1cc2cc(C(F)(F)F)ccc2o/c1=N\c1ccc(N(C)C)cc1.CC(=O)c1cc2cc(C(F)(F)F)ccc2o/c1=N\c1ccc(O)cc1.CC(=O)c1cc2cc(C(F)(F)F)ccc2o/c1=N\c1ccc(S(C)(=O)=O)cc1.NC(=O)c1cc2cc(C(F)(F)F)ccc2o/c1=N\c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H17F3N2O2.C19H14F3NO4S.C18H12F3NO3.C17H10F3N3O4.CH4/c1-12(26)17-11-13-10-14(20(21,22)23)4-9-18(13)27-19(17)24-15-5-7-16(8-6-15)25(2)3;1-11(24)16-10-12-9-13(19(20,21)22)3-8-17(12)27-18(16)23-14-4-6-15(7-5-14)28(2,25)26;1-10(23)15-9-11-8-12(18(19,20)21)2-7-16(11)25-17(15)22-13-3-5-14(24)6-4-13;18-17(19,20)10-1-6-14-9(7-10)8-13(15(21)24)16(27-14)22-11-2-4-12(5-3-11)23(25)26;/h4-11H,1-3H3;3-10H,1-2H3;2-9,24H,1H3;1-8H,(H2,21,24);1H4/b24-19-;23-18-;22-17-;22-16-;
InChIKeyOBGSZRXJOYOZHS-AHZMDTRMSA-N
MW1524.36 g/mol
LogP18.16
Rot. Bonds11

About 1-[2-[4-(dimethylamino)phenyl]imino-6-(trifluoromethyl)chromen-3-yl]ethanone;1-[2-(4-hydroxyphenyl)imino-6-(trifluoromethyl)chromen-3-yl]ethanone;methane;1-[2-(4-methylsulfonylphenyl)imino-6-(trifluoromethyl)chromen-3-yl]ethanone;2-(4-nitrophenyl)imino-6-(trifluoromethyl)chromene-3-carboxamide

1-[2-[4-(dimethylamino)phenyl]imino-6-(trifluoromethyl)chromen-3-yl]ethanone;1-[2-(4-hydroxyphenyl)imino-6-(trifluoromethyl)chromen-3-yl]ethanone;methane;1-[2-(4-methylsulfonylphenyl)imino-6-(trifluoromethyl)chromen-3-yl]ethanone;2-(4-nitrophenyl)imino-6-(trifluoromethyl)chromene-3-carboxamide (PubChem CID 159944154) has the molecular formula C75H57F12N7O13S and a molecular weight of 1524.36 g/mol. Its IUPAC name is 1-[2-[4-(dimethylamino)phenyl]imino-6-(trifluoromethyl)chromen-3-yl]ethanone;1-[2-(4-hydroxyphenyl)imino-6-(trifluoromethyl)chromen-3-yl]ethanone;methane;1-[2-(4-methylsulfonylphenyl)imino-6-(trifluoromethyl)chromen-3-yl]ethanone;2-(4-nitrophenyl)imino-6-(trifluoromethyl)chromene-3-carboxamide.

Molecular Properties

Compound Name1-[2-[4-(dimethylamino)phenyl]imino-6-(trifluoromethyl)chromen-3-yl]ethanone;1-[2-(4-hydroxyphenyl)imino-6-(trifluoromethyl)chromen-3-yl]ethanone;methane;1-[2-(4-methylsulfonylphenyl)imino-6-(trifluoromethyl)chromen-3-yl]ethanone;2-(4-nitrophenyl)imino-6-(trifluoromethyl)chromene-3-carboxamide
PubChem CID159944154
Molecular FormulaC75H57F12N7O13S
Molecular Weight1524.36 g/mol
Exact Mass1523.35
IUPAC Name1-[2-[4-(dimethylamino)phenyl]imino-6-(trifluoromethyl)chromen-3-yl]ethanone;1-[2-(4-hydroxyphenyl)imino-6-(trifluoromethyl)chromen-3-yl]ethanone;methane;1-[2-(4-methylsulfonylphenyl)imino-6-(trifluoromethyl)chromen-3-yl]ethanone;2-(4-nitrophenyl)imino-6-(trifluoromethyl)chromene-3-carboxamide
SMILESC.CC(=O)c1cc2cc(C(F)(F)F)ccc2o/c1=N\c1ccc(N(C)C)cc1.CC(=O)c1cc2cc(C(F)(F)F)ccc2o/c1=N\c1ccc(O)cc1.CC(=O)c1cc2cc(C(F)(F)F)ccc2o/c1=N\c1ccc(S(C)(=O)=O)cc1.NC(=O)c1cc2cc(C(F)(F)F)ccc2o/c1=N\c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H17F3N2O2.C19H14F3NO4S.C18H12F3NO3.C17H10F3N3O4.CH4/c1-12(26)17-11-13-10-14(20(21,22)23)4-9-18(13)27-19(17)24-15-5-7-16(8-6-15)25(2)3;1-11(24)16-10-12-9-13(19(20,21)22)3-8-17(12)27-18(16)23-14-4-6-15(7-5-14)28(2,25)26;1-10(23)15-9-11-8-12(18(19,20)21)2-7-16(11)25-17(15)22-13-3-5-14(24)6-4-13;18-17(19,20)10-1-6-14-9(7-10)8-13(15(21)24)16(27-14)22-11-2-4-12(5-3-11)23(25)26;/h4-11H,1-3H3;3-10H,1-2H3;2-9,24H,1H3;1-8H,(H2,21,24);1H4/b24-19-;23-18-;22-17-;22-16-;
InChIKeyOBGSZRXJOYOZHS-AHZMDTRMSA-N
XLogP18.16
TPSA297.05 Ų
H-Bond Donors2
H-Bond Acceptors18
Rotatable Bonds11
Heavy Atoms108
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001524.36
LogP ≤ 518.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-(dimethylamino)phenyl]imino-6-(trifluoromethyl)chromen-3-yl]ethanone;1-[2-(4-hydroxyphenyl)imino-6-(trifluoromethyl)chromen-3-yl]ethanone;methane;1-[2-(4-methylsulfonylphenyl)imino-6-(trifluoromethyl)chromen-3-yl]ethanone;2-(4-nitrophenyl)imino-6-(trifluoromethyl)chromene-3-carboxamide?
The IUPAC name of 1-[2-[4-(dimethylamino)phenyl]imino-6-(trifluoromethyl)chromen-3-yl]ethanone;1-[2-(4-hydroxyphenyl)imino-6-(trifluoromethyl)chromen-3-yl]ethanone;methane;1-[2-(4-methylsulfonylphenyl)imino-6-(trifluoromethyl)chromen-3-yl]ethanone;2-(4-nitrophenyl)imino-6-(trifluoromethyl)chromene-3-carboxamide (CID 159944154) is 1-[2-[4-(dimethylamino)phenyl]imino-6-(trifluoromethyl)chromen-3-yl]ethanone;1-[2-(4-hydroxyphenyl)imino-6-(trifluoromethyl)chromen-3-yl]ethanone;methane;1-[2-(4-methylsulfonylphenyl)imino-6-(trifluoromethyl)chromen-3-yl]ethanone;2-(4-nitrophenyl)imino-6-(trifluoromethyl)chromene-3-carboxamide.
What is the SMILES notation for 1-[2-[4-(dimethylamino)phenyl]imino-6-(trifluoromethyl)chromen-3-yl]ethanone;1-[2-(4-hydroxyphenyl)imino-6-(trifluoromethyl)chromen-3-yl]ethanone;methane;1-[2-(4-methylsulfonylphenyl)imino-6-(trifluoromethyl)chromen-3-yl]ethanone;2-(4-nitrophenyl)imino-6-(trifluoromethyl)chromene-3-carboxamide?
The canonical SMILES for 1-[2-[4-(dimethylamino)phenyl]imino-6-(trifluoromethyl)chromen-3-yl]ethanone;1-[2-(4-hydroxyphenyl)imino-6-(trifluoromethyl)chromen-3-yl]ethanone;methane;1-[2-(4-methylsulfonylphenyl)imino-6-(trifluoromethyl)chromen-3-yl]ethanone;2-(4-nitrophenyl)imino-6-(trifluoromethyl)chromene-3-carboxamide is C.CC(=O)c1cc2cc(C(F)(F)F)ccc2o/c1=N\c1ccc(N(C)C)cc1.CC(=O)c1cc2cc(C(F)(F)F)ccc2o/c1=N\c1ccc(O)cc1.CC(=O)c1cc2cc(C(F)(F)F)ccc2o/c1=N\c1ccc(S(C)(=O)=O)cc1.NC(=O)c1cc2cc(C(F)(F)F)ccc2o/c1=N\c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 1-[2-[4-(dimethylamino)phenyl]imino-6-(trifluoromethyl)chromen-3-yl]ethanone;1-[2-(4-hydroxyphenyl)imino-6-(trifluoromethyl)chromen-3-yl]ethanone;methane;1-[2-(4-methylsulfonylphenyl)imino-6-(trifluoromethyl)chromen-3-yl]ethanone;2-(4-nitrophenyl)imino-6-(trifluoromethyl)chromene-3-carboxamide?
The InChIKey is OBGSZRXJOYOZHS-AHZMDTRMSA-N. The full InChI is InChI=1S/C20H17F3N2O2.C19H14F3NO4S.C18H12F3NO3.C17H10F3N3O4.CH4/c1-12(26)17-11-13-10-14(20(21,22)23)4-9-18(13)27-19(17)24-15-5-7-16(8-6-15)25(2)3;1-11(24)16-10-12-9-13(19(20,21)22)3-8-17(12)27-18(16)23-14-4-6-15(7-5-14)28(2,25)26;1-10(23)15-9-11-8-12(18(19,20)21)2-7-16(11)25-17(15)22-13-3-5-14(24)6-4-13;18-17(19,20)10-1-6-14-9(7-10)8-13(15(21)24)16(27-14)22-11-2-4-12(5-3-11)23(25)26;/h4-11H,1-3H3;3-10H,1-2H3;2-9,24H,1H3;1-8H,(H2,21,24);1H4/b24-19-;23-18-;22-17-;22-16-;.
What are the key properties of 1-[2-[4-(dimethylamino)phenyl]imino-6-(trifluoromethyl)chromen-3-yl]ethanone;1-[2-(4-hydroxyphenyl)imino-6-(trifluoromethyl)chromen-3-yl]ethanone;methane;1-[2-(4-methylsulfonylphenyl)imino-6-(trifluoromethyl)chromen-3-yl]ethanone;2-(4-nitrophenyl)imino-6-(trifluoromethyl)chromene-3-carboxamide?
1-[2-[4-(dimethylamino)phenyl]imino-6-(trifluoromethyl)chromen-3-yl]ethanone;1-[2-(4-hydroxyphenyl)imino-6-(trifluoromethyl)chromen-3-yl]ethanone;methane;1-[2-(4-methylsulfonylphenyl)imino-6-(trifluoromethyl)chromen-3-yl]ethanone;2-(4-nitrophenyl)imino-6-(trifluoromethyl)chromene-3-carboxamide has a molecular weight of 1524.36 g/mol, XLogP of 18.16, 11 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-(dimethylamino)phenyl]imino-6-(trifluoromethyl)chromen-3-yl]ethanone;1-[2-(4-hydroxyphenyl)imino-6-(trifluoromethyl)chromen-3-yl]ethanone;methane;1-[2-(4-methylsulfonylphenyl)imino-6-(trifluoromethyl)chromen-3-yl]ethanone;2-(4-nitrophenyl)imino-6-(trifluoromethyl)chromene-3-carboxamide is sourced from PubChem (CID 159944154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).