3-[4-(diaminomethylideneamino)phenyl]-N-[4-[2-(6-hydroxy-2,5,7,8-tetramethyl-4-oxo-3H-chromen-2-yl)ethoxy]-3-(trifluoromethyl)phenyl]prop-2-enamide

C32H33F3N4O5 — CID 67811973

IUPAC3-[4-(diaminomethylideneamino)phenyl]-N-[4-[2-(6-hydroxy-2,5,7,8-tetramethyl-4-oxo-3H-chromen-2-yl)ethoxy]-3-(trifluoromethyl)phenyl]prop-2-enamide
SMILESCc1c(C)c2c(c(C)c1O)C(=O)CC(C)(CCOc1ccc(NC(=O)C=Cc3ccc(N=C(N)N)cc3)cc1C(F)(F)F)O2
InChIInChI=1S/C32H33F3N4O5/c1-17-18(2)29-27(19(3)28(17)42)24(40)16-31(4,44-29)13-14-43-25-11-10-22(15-23(25)32(33,34)35)38-26(41)12-7-20-5-8-21(9-6-20)39-30(36)37/h5-12,15,42H,13-14,16H2,1-4H3,(H,38,41)(H4,36,37,39)
InChIKeyKTGKJQCBWIJSHD-UHFFFAOYSA-N
MW610.63 g/mol
LogP6.09
Rot. Bonds8

About 3-[4-(diaminomethylideneamino)phenyl]-N-[4-[2-(6-hydroxy-2,5,7,8-tetramethyl-4-oxo-3H-chromen-2-yl)ethoxy]-3-(trifluoromethyl)phenyl]prop-2-enamide

3-[4-(diaminomethylideneamino)phenyl]-N-[4-[2-(6-hydroxy-2,5,7,8-tetramethyl-4-oxo-3H-chromen-2-yl)ethoxy]-3-(trifluoromethyl)phenyl]prop-2-enamide (PubChem CID 67811973) has the molecular formula C32H33F3N4O5 and a molecular weight of 610.63 g/mol. Its IUPAC name is 3-[4-(diaminomethylideneamino)phenyl]-N-[4-[2-(6-hydroxy-2,5,7,8-tetramethyl-4-oxo-3H-chromen-2-yl)ethoxy]-3-(trifluoromethyl)phenyl]prop-2-enamide.

Molecular Properties

Compound Name3-[4-(diaminomethylideneamino)phenyl]-N-[4-[2-(6-hydroxy-2,5,7,8-tetramethyl-4-oxo-3H-chromen-2-yl)ethoxy]-3-(trifluoromethyl)phenyl]prop-2-enamide
PubChem CID67811973
Molecular FormulaC32H33F3N4O5
Molecular Weight610.63 g/mol
Exact Mass610.24
IUPAC Name3-[4-(diaminomethylideneamino)phenyl]-N-[4-[2-(6-hydroxy-2,5,7,8-tetramethyl-4-oxo-3H-chromen-2-yl)ethoxy]-3-(trifluoromethyl)phenyl]prop-2-enamide
SMILESCc1c(C)c2c(c(C)c1O)C(=O)CC(C)(CCOc1ccc(NC(=O)C=Cc3ccc(N=C(N)N)cc3)cc1C(F)(F)F)O2
InChIInChI=1S/C32H33F3N4O5/c1-17-18(2)29-27(19(3)28(17)42)24(40)16-31(4,44-29)13-14-43-25-11-10-22(15-23(25)32(33,34)35)38-26(41)12-7-20-5-8-21(9-6-20)39-30(36)37/h5-12,15,42H,13-14,16H2,1-4H3,(H,38,41)(H4,36,37,39)
InChIKeyKTGKJQCBWIJSHD-UHFFFAOYSA-N
XLogP6.09
TPSA149.26 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.63
LogP ≤ 56.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(diaminomethylideneamino)phenyl]-N-[4-[2-(6-hydroxy-2,5,7,8-tetramethyl-4-oxo-3H-chromen-2-yl)ethoxy]-3-(trifluoromethyl)phenyl]prop-2-enamide?
The IUPAC name of 3-[4-(diaminomethylideneamino)phenyl]-N-[4-[2-(6-hydroxy-2,5,7,8-tetramethyl-4-oxo-3H-chromen-2-yl)ethoxy]-3-(trifluoromethyl)phenyl]prop-2-enamide (CID 67811973) is 3-[4-(diaminomethylideneamino)phenyl]-N-[4-[2-(6-hydroxy-2,5,7,8-tetramethyl-4-oxo-3H-chromen-2-yl)ethoxy]-3-(trifluoromethyl)phenyl]prop-2-enamide.
What is the SMILES notation for 3-[4-(diaminomethylideneamino)phenyl]-N-[4-[2-(6-hydroxy-2,5,7,8-tetramethyl-4-oxo-3H-chromen-2-yl)ethoxy]-3-(trifluoromethyl)phenyl]prop-2-enamide?
The canonical SMILES for 3-[4-(diaminomethylideneamino)phenyl]-N-[4-[2-(6-hydroxy-2,5,7,8-tetramethyl-4-oxo-3H-chromen-2-yl)ethoxy]-3-(trifluoromethyl)phenyl]prop-2-enamide is Cc1c(C)c2c(c(C)c1O)C(=O)CC(C)(CCOc1ccc(NC(=O)C=Cc3ccc(N=C(N)N)cc3)cc1C(F)(F)F)O2.
What is the InChIKey of 3-[4-(diaminomethylideneamino)phenyl]-N-[4-[2-(6-hydroxy-2,5,7,8-tetramethyl-4-oxo-3H-chromen-2-yl)ethoxy]-3-(trifluoromethyl)phenyl]prop-2-enamide?
The InChIKey is KTGKJQCBWIJSHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33F3N4O5/c1-17-18(2)29-27(19(3)28(17)42)24(40)16-31(4,44-29)13-14-43-25-11-10-22(15-23(25)32(33,34)35)38-26(41)12-7-20-5-8-21(9-6-20)39-30(36)37/h5-12,15,42H,13-14,16H2,1-4H3,(H,38,41)(H4,36,37,39).
What are the key properties of 3-[4-(diaminomethylideneamino)phenyl]-N-[4-[2-(6-hydroxy-2,5,7,8-tetramethyl-4-oxo-3H-chromen-2-yl)ethoxy]-3-(trifluoromethyl)phenyl]prop-2-enamide?
3-[4-(diaminomethylideneamino)phenyl]-N-[4-[2-(6-hydroxy-2,5,7,8-tetramethyl-4-oxo-3H-chromen-2-yl)ethoxy]-3-(trifluoromethyl)phenyl]prop-2-enamide has a molecular weight of 610.63 g/mol, XLogP of 6.09, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(diaminomethylideneamino)phenyl]-N-[4-[2-(6-hydroxy-2,5,7,8-tetramethyl-4-oxo-3H-chromen-2-yl)ethoxy]-3-(trifluoromethyl)phenyl]prop-2-enamide is sourced from PubChem (CID 67811973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).