4-(3-ethoxy-4-methoxy-N-methylanilino)chromen-2-one;4-[3-[(4-fluorophenyl)-methylidene-oxo-λ6-sulfanyl]oxy-4-methoxy-N-methylanilino]chromen-2-one;4-[4-methoxy-N-methyl-3-[methylidene-(4-methylphenyl)-oxo-λ6-sulfanyl]oxyanilino]chromen-2-one;[2-methoxy-5-[methyl-(2-oxochromen-4-yl)amino]phenyl] prop-2-enoate

C88H79FN4O19S2 — CID 158136586

IUPAC4-(3-ethoxy-4-methoxy-N-methylanilino)chromen-2-one;4-[3-[(4-fluorophenyl)-methylidene-oxo-λ6-sulfanyl]oxy-4-methoxy-N-methylanilino]chromen-2-one;4-[4-methoxy-N-methyl-3-[methylidene-(4-methylphenyl)-oxo-λ6-sulfanyl]oxyanilino]chromen-2-one;[2-methoxy-5-[methyl-(2-oxochromen-4-yl)amino]phenyl] prop-2-enoate
SMILESC=CC(=O)Oc1cc(N(C)c2cc(=O)oc3ccccc23)ccc1OC.C=S(=O)(Oc1cc(N(C)c2cc(=O)oc3ccccc23)ccc1OC)c1ccc(C)cc1.C=S(=O)(Oc1cc(N(C)c2cc(=O)oc3ccccc23)ccc1OC)c1ccc(F)cc1.CCOc1cc(N(C)c2cc(=O)oc3ccccc23)ccc1OC
InChIInChI=1S/C25H23NO5S.C24H20FNO5S.C20H17NO5.C19H19NO4/c1-17-9-12-19(13-10-17)32(4,28)31-24-15-18(11-14-23(24)29-3)26(2)21-16-25(27)30-22-8-6-5-7-20(21)22;1-26(20-15-24(27)30-21-7-5-4-6-19(20)21)17-10-13-22(29-2)23(14-17)31-32(3,28)18-11-8-16(25)9-12-18;1-4-19(22)26-18-11-13(9-10-17(18)24-3)21(2)15-12-20(23)25-16-8-6-5-7-14(15)16;1-4-23-18-11-13(9-10-17(18)22-3)20(2)15-12-19(21)24-16-8-6-5-7-14(15)16/h5-16H,4H2,1-3H3;4-15H,3H2,1-2H3;4-12H,1H2,2-3H3;5-12H,4H2,1-3H3
InChIKeyFTKOSTRYVXLKKK-UHFFFAOYSA-N
MW1579.74 g/mol
LogP17.35
Rot. Bonds22

About 4-(3-ethoxy-4-methoxy-N-methylanilino)chromen-2-one;4-[3-[(4-fluorophenyl)-methylidene-oxo-λ6-sulfanyl]oxy-4-methoxy-N-methylanilino]chromen-2-one;4-[4-methoxy-N-methyl-3-[methylidene-(4-methylphenyl)-oxo-λ6-sulfanyl]oxyanilino]chromen-2-one;[2-methoxy-5-[methyl-(2-oxochromen-4-yl)amino]phenyl] prop-2-enoate

4-(3-ethoxy-4-methoxy-N-methylanilino)chromen-2-one;4-[3-[(4-fluorophenyl)-methylidene-oxo-λ6-sulfanyl]oxy-4-methoxy-N-methylanilino]chromen-2-one;4-[4-methoxy-N-methyl-3-[methylidene-(4-methylphenyl)-oxo-λ6-sulfanyl]oxyanilino]chromen-2-one;[2-methoxy-5-[methyl-(2-oxochromen-4-yl)amino]phenyl] prop-2-enoate (PubChem CID 158136586) has the molecular formula C88H79FN4O19S2 and a molecular weight of 1579.74 g/mol. Its IUPAC name is 4-(3-ethoxy-4-methoxy-N-methylanilino)chromen-2-one;4-[3-[(4-fluorophenyl)-methylidene-oxo-λ6-sulfanyl]oxy-4-methoxy-N-methylanilino]chromen-2-one;4-[4-methoxy-N-methyl-3-[methylidene-(4-methylphenyl)-oxo-λ6-sulfanyl]oxyanilino]chromen-2-one;[2-methoxy-5-[methyl-(2-oxochromen-4-yl)amino]phenyl] prop-2-enoate.

Molecular Properties

Compound Name4-(3-ethoxy-4-methoxy-N-methylanilino)chromen-2-one;4-[3-[(4-fluorophenyl)-methylidene-oxo-λ6-sulfanyl]oxy-4-methoxy-N-methylanilino]chromen-2-one;4-[4-methoxy-N-methyl-3-[methylidene-(4-methylphenyl)-oxo-λ6-sulfanyl]oxyanilino]chromen-2-one;[2-methoxy-5-[methyl-(2-oxochromen-4-yl)amino]phenyl] prop-2-enoate
PubChem CID158136586
Molecular FormulaC88H79FN4O19S2
Molecular Weight1579.74 g/mol
Exact Mass1578.48
IUPAC Name4-(3-ethoxy-4-methoxy-N-methylanilino)chromen-2-one;4-[3-[(4-fluorophenyl)-methylidene-oxo-λ6-sulfanyl]oxy-4-methoxy-N-methylanilino]chromen-2-one;4-[4-methoxy-N-methyl-3-[methylidene-(4-methylphenyl)-oxo-λ6-sulfanyl]oxyanilino]chromen-2-one;[2-methoxy-5-[methyl-(2-oxochromen-4-yl)amino]phenyl] prop-2-enoate
SMILESC=CC(=O)Oc1cc(N(C)c2cc(=O)oc3ccccc23)ccc1OC.C=S(=O)(Oc1cc(N(C)c2cc(=O)oc3ccccc23)ccc1OC)c1ccc(C)cc1.C=S(=O)(Oc1cc(N(C)c2cc(=O)oc3ccccc23)ccc1OC)c1ccc(F)cc1.CCOc1cc(N(C)c2cc(=O)oc3ccccc23)ccc1OC
InChIInChI=1S/C25H23NO5S.C24H20FNO5S.C20H17NO5.C19H19NO4/c1-17-9-12-19(13-10-17)32(4,28)31-24-15-18(11-14-23(24)29-3)26(2)21-16-25(27)30-22-8-6-5-7-20(21)22;1-26(20-15-24(27)30-21-7-5-4-6-19(20)21)17-10-13-22(29-2)23(14-17)31-32(3,28)18-11-8-16(25)9-12-18;1-4-19(22)26-18-11-13(9-10-17(18)24-3)21(2)15-12-20(23)25-16-8-6-5-7-14(15)16;1-4-23-18-11-13(9-10-17(18)22-3)20(2)15-12-19(21)24-16-8-6-5-7-14(15)16/h5-16H,4H2,1-3H3;4-15H,3H2,1-2H3;4-12H,1H2,2-3H3;5-12H,4H2,1-3H3
InChIKeyFTKOSTRYVXLKKK-UHFFFAOYSA-N
XLogP17.35
TPSA258.85 Ų
H-Bond Donors
H-Bond Acceptors23
Rotatable Bonds22
Heavy Atoms114
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001579.74
LogP ≤ 517.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 4-(3-ethoxy-4-methoxy-N-methylanilino)chromen-2-one;4-[3-[(4-fluorophenyl)-methylidene-oxo-λ6-sulfanyl]oxy-4-methoxy-N-methylanilino]chromen-2-one;4-[4-methoxy-N-methyl-3-[methylidene-(4-methylphenyl)-oxo-λ6-sulfanyl]oxyanilino]chromen-2-one;[2-methoxy-5-[methyl-(2-oxochromen-4-yl)amino]phenyl] prop-2-enoate with MolForge

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Related Compounds

4-[3-[(4-fluorophenyl)-methylidene-oxo-λ6-sulfanyl]oxy-4-methoxy-N-methylanilino]chromen-2-one
CID 158136587
[2-methoxy-5-[methyl-(2-oxochromen-4-yl)amino]phenyl] 4-methylbenzenesulfonate
CID 135265484
[2-methoxy-5-[methyl-(2-oxochromen-4-yl)amino]phenyl] 3-methylbut-2-enoate
CID 135265494
4-[4-methoxy-N-methyl-3-(11-oxododecoxy)anilino]chromen-2-one
CID 160882643
N-[2-methoxy-5-[methyl-(2-oxochromen-4-yl)amino]phenyl]-4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanamide
CID 175389088
(2S)-N-[2-methoxy-5-[methyl-(2-oxochromen-4-yl)amino]phenyl]-2-[(4-methylphenyl)sulfonylamino]-4-methylsulfanylbutanamide
CID 167438435
4-[3-(2-amino-3-hydroxybutanoyl)-4-methoxy-N-methylanilino]chromen-2-one
CID 175576953
4-[4-methoxy-N-methyl-3-(2-piperidin-1-ylethoxy)anilino]chromen-2-one
CID 135259640
N-[2-methoxy-5-[methyl-(2-oxochromen-4-yl)amino]phenyl]pent-4-enamide
CID 135265412
formaldehyde;4-[4-methoxy-N-methyl-3-(methylamino)anilino]chromen-2-one
CID 145279050
N-[2-methoxy-5-[methyl-(2-oxochromen-4-yl)amino]phenyl]heptanamide
CID 135259614
methyl 2-[2-methoxy-5-[methyl-(2-oxochromen-4-yl)amino]anilino]-2-oxoacetate
CID 135259626

Frequently Asked Questions

What is the IUPAC name of 4-(3-ethoxy-4-methoxy-N-methylanilino)chromen-2-one;4-[3-[(4-fluorophenyl)-methylidene-oxo-λ6-sulfanyl]oxy-4-methoxy-N-methylanilino]chromen-2-one;4-[4-methoxy-N-methyl-3-[methylidene-(4-methylphenyl)-oxo-λ6-sulfanyl]oxyanilino]chromen-2-one;[2-methoxy-5-[methyl-(2-oxochromen-4-yl)amino]phenyl] prop-2-enoate?
The IUPAC name of 4-(3-ethoxy-4-methoxy-N-methylanilino)chromen-2-one;4-[3-[(4-fluorophenyl)-methylidene-oxo-λ6-sulfanyl]oxy-4-methoxy-N-methylanilino]chromen-2-one;4-[4-methoxy-N-methyl-3-[methylidene-(4-methylphenyl)-oxo-λ6-sulfanyl]oxyanilino]chromen-2-one;[2-methoxy-5-[methyl-(2-oxochromen-4-yl)amino]phenyl] prop-2-enoate (CID 158136586) is 4-(3-ethoxy-4-methoxy-N-methylanilino)chromen-2-one;4-[3-[(4-fluorophenyl)-methylidene-oxo-λ6-sulfanyl]oxy-4-methoxy-N-methylanilino]chromen-2-one;4-[4-methoxy-N-methyl-3-[methylidene-(4-methylphenyl)-oxo-λ6-sulfanyl]oxyanilino]chromen-2-one;[2-methoxy-5-[methyl-(2-oxochromen-4-yl)amino]phenyl] prop-2-enoate.
What is the SMILES notation for 4-(3-ethoxy-4-methoxy-N-methylanilino)chromen-2-one;4-[3-[(4-fluorophenyl)-methylidene-oxo-λ6-sulfanyl]oxy-4-methoxy-N-methylanilino]chromen-2-one;4-[4-methoxy-N-methyl-3-[methylidene-(4-methylphenyl)-oxo-λ6-sulfanyl]oxyanilino]chromen-2-one;[2-methoxy-5-[methyl-(2-oxochromen-4-yl)amino]phenyl] prop-2-enoate?
The canonical SMILES for 4-(3-ethoxy-4-methoxy-N-methylanilino)chromen-2-one;4-[3-[(4-fluorophenyl)-methylidene-oxo-λ6-sulfanyl]oxy-4-methoxy-N-methylanilino]chromen-2-one;4-[4-methoxy-N-methyl-3-[methylidene-(4-methylphenyl)-oxo-λ6-sulfanyl]oxyanilino]chromen-2-one;[2-methoxy-5-[methyl-(2-oxochromen-4-yl)amino]phenyl] prop-2-enoate is C=CC(=O)Oc1cc(N(C)c2cc(=O)oc3ccccc23)ccc1OC.C=S(=O)(Oc1cc(N(C)c2cc(=O)oc3ccccc23)ccc1OC)c1ccc(C)cc1.C=S(=O)(Oc1cc(N(C)c2cc(=O)oc3ccccc23)ccc1OC)c1ccc(F)cc1.CCOc1cc(N(C)c2cc(=O)oc3ccccc23)ccc1OC.
What is the InChIKey of 4-(3-ethoxy-4-methoxy-N-methylanilino)chromen-2-one;4-[3-[(4-fluorophenyl)-methylidene-oxo-λ6-sulfanyl]oxy-4-methoxy-N-methylanilino]chromen-2-one;4-[4-methoxy-N-methyl-3-[methylidene-(4-methylphenyl)-oxo-λ6-sulfanyl]oxyanilino]chromen-2-one;[2-methoxy-5-[methyl-(2-oxochromen-4-yl)amino]phenyl] prop-2-enoate?
The InChIKey is FTKOSTRYVXLKKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23NO5S.C24H20FNO5S.C20H17NO5.C19H19NO4/c1-17-9-12-19(13-10-17)32(4,28)31-24-15-18(11-14-23(24)29-3)26(2)21-16-25(27)30-22-8-6-5-7-20(21)22;1-26(20-15-24(27)30-21-7-5-4-6-19(20)21)17-10-13-22(29-2)23(14-17)31-32(3,28)18-11-8-16(25)9-12-18;1-4-19(22)26-18-11-13(9-10-17(18)24-3)21(2)15-12-20(23)25-16-8-6-5-7-14(15)16;1-4-23-18-11-13(9-10-17(18)22-3)20(2)15-12-19(21)24-16-8-6-5-7-14(15)16/h5-16H,4H2,1-3H3;4-15H,3H2,1-2H3;4-12H,1H2,2-3H3;5-12H,4H2,1-3H3.
What are the key properties of 4-(3-ethoxy-4-methoxy-N-methylanilino)chromen-2-one;4-[3-[(4-fluorophenyl)-methylidene-oxo-λ6-sulfanyl]oxy-4-methoxy-N-methylanilino]chromen-2-one;4-[4-methoxy-N-methyl-3-[methylidene-(4-methylphenyl)-oxo-λ6-sulfanyl]oxyanilino]chromen-2-one;[2-methoxy-5-[methyl-(2-oxochromen-4-yl)amino]phenyl] prop-2-enoate?
4-(3-ethoxy-4-methoxy-N-methylanilino)chromen-2-one;4-[3-[(4-fluorophenyl)-methylidene-oxo-λ6-sulfanyl]oxy-4-methoxy-N-methylanilino]chromen-2-one;4-[4-methoxy-N-methyl-3-[methylidene-(4-methylphenyl)-oxo-λ6-sulfanyl]oxyanilino]chromen-2-one;[2-methoxy-5-[methyl-(2-oxochromen-4-yl)amino]phenyl] prop-2-enoate has a molecular weight of 1579.74 g/mol, XLogP of 17.35, 22 rotatable bonds, 0 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-ethoxy-4-methoxy-N-methylanilino)chromen-2-one;4-[3-[(4-fluorophenyl)-methylidene-oxo-λ6-sulfanyl]oxy-4-methoxy-N-methylanilino]chromen-2-one;4-[4-methoxy-N-methyl-3-[methylidene-(4-methylphenyl)-oxo-λ6-sulfanyl]oxyanilino]chromen-2-one;[2-methoxy-5-[methyl-(2-oxochromen-4-yl)amino]phenyl] prop-2-enoate is sourced from PubChem (CID 158136586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).