(E)-1-[4-[[4-(4-chloroanilino)-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]amino]phenyl]-3-(3-nitrophenyl)prop-2-en-1-one

C30H21ClFN7O3 — CID 45028712

IUPAC(E)-1-[4-[[4-(4-chloroanilino)-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]amino]phenyl]-3-(3-nitrophenyl)prop-2-en-1-one
SMILESO=C(/C=C/c1cccc([N+](=O)[O-])c1)c1ccc(Nc2nc(Nc3ccc(F)cc3)nc(Nc3ccc(Cl)cc3)n2)cc1
InChIInChI=1S/C30H21ClFN7O3/c31-21-7-13-24(14-8-21)34-29-36-28(37-30(38-29)35-25-15-9-22(32)10-16-25)33-23-11-5-20(6-12-23)27(40)17-4-19-2-1-3-26(18-19)39(41)42/h1-18H,(H3,33,34,35,36,37,38)/b17-4+
InChIKeyQOZNILUPUQQAHX-HAVNEIBRSA-N
MW582.00 g/mol
LogP7.70
Rot. Bonds10

About (E)-1-[4-[[4-(4-chloroanilino)-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]amino]phenyl]-3-(3-nitrophenyl)prop-2-en-1-one

(E)-1-[4-[[4-(4-chloroanilino)-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]amino]phenyl]-3-(3-nitrophenyl)prop-2-en-1-one (PubChem CID 45028712) has the molecular formula C30H21ClFN7O3 and a molecular weight of 582.00 g/mol. Its IUPAC name is (E)-1-[4-[[4-(4-chloroanilino)-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]amino]phenyl]-3-(3-nitrophenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[4-[[4-(4-chloroanilino)-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]amino]phenyl]-3-(3-nitrophenyl)prop-2-en-1-one
PubChem CID45028712
Molecular FormulaC30H21ClFN7O3
Molecular Weight582.00 g/mol
Exact Mass581.14
IUPAC Name(E)-1-[4-[[4-(4-chloroanilino)-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]amino]phenyl]-3-(3-nitrophenyl)prop-2-en-1-one
SMILESO=C(/C=C/c1cccc([N+](=O)[O-])c1)c1ccc(Nc2nc(Nc3ccc(F)cc3)nc(Nc3ccc(Cl)cc3)n2)cc1
InChIInChI=1S/C30H21ClFN7O3/c31-21-7-13-24(14-8-21)34-29-36-28(37-30(38-29)35-25-15-9-22(32)10-16-25)33-23-11-5-20(6-12-23)27(40)17-4-19-2-1-3-26(18-19)39(41)42/h1-18H,(H3,33,34,35,36,37,38)/b17-4+
InChIKeyQOZNILUPUQQAHX-HAVNEIBRSA-N
XLogP7.70
TPSA134.97 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.00
LogP ≤ 57.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (E)-1-[4-[[4-(4-chloroanilino)-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]amino]phenyl]-3-(3-nitrophenyl)prop-2-en-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-[[4-(4-chloroanilino)-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]amino]phenyl]-3-(3-nitrophenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-[4-[[4-(4-chloroanilino)-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]amino]phenyl]-3-(3-nitrophenyl)prop-2-en-1-one (CID 45028712) is (E)-1-[4-[[4-(4-chloroanilino)-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]amino]phenyl]-3-(3-nitrophenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-[4-[[4-(4-chloroanilino)-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]amino]phenyl]-3-(3-nitrophenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-[4-[[4-(4-chloroanilino)-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]amino]phenyl]-3-(3-nitrophenyl)prop-2-en-1-one is O=C(/C=C/c1cccc([N+](=O)[O-])c1)c1ccc(Nc2nc(Nc3ccc(F)cc3)nc(Nc3ccc(Cl)cc3)n2)cc1.
What is the InChIKey of (E)-1-[4-[[4-(4-chloroanilino)-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]amino]phenyl]-3-(3-nitrophenyl)prop-2-en-1-one?
The InChIKey is QOZNILUPUQQAHX-HAVNEIBRSA-N. The full InChI is InChI=1S/C30H21ClFN7O3/c31-21-7-13-24(14-8-21)34-29-36-28(37-30(38-29)35-25-15-9-22(32)10-16-25)33-23-11-5-20(6-12-23)27(40)17-4-19-2-1-3-26(18-19)39(41)42/h1-18H,(H3,33,34,35,36,37,38)/b17-4+.
What are the key properties of (E)-1-[4-[[4-(4-chloroanilino)-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]amino]phenyl]-3-(3-nitrophenyl)prop-2-en-1-one?
(E)-1-[4-[[4-(4-chloroanilino)-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]amino]phenyl]-3-(3-nitrophenyl)prop-2-en-1-one has a molecular weight of 582.00 g/mol, XLogP of 7.70, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-[[4-(4-chloroanilino)-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]amino]phenyl]-3-(3-nitrophenyl)prop-2-en-1-one is sourced from PubChem (CID 45028712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).