(E)-3-[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]phenyl]prop-2-enoic acid

C14H7Cl6N3O2 — CID 14572917

IUPAC(E)-3-[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(-c2nc(C(Cl)(Cl)Cl)nc(C(Cl)(Cl)Cl)n2)cc1
InChIInChI=1S/C14H7Cl6N3O2/c15-13(16,17)11-21-10(22-12(23-11)14(18,19)20)8-4-1-7(2-5-8)3-6-9(24)25/h1-6H,(H,24,25)/b6-3+
InChIKeyBNCUODWPUJZLIW-ZZXKWVIFSA-N
MW461.95 g/mol
LogP5.29
Rot. Bonds3

About (E)-3-[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]phenyl]prop-2-enoic acid

(E)-3-[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]phenyl]prop-2-enoic acid (PubChem CID 14572917) has the molecular formula C14H7Cl6N3O2 and a molecular weight of 461.95 g/mol. Its IUPAC name is (E)-3-[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]phenyl]prop-2-enoic acid
PubChem CID14572917
Molecular FormulaC14H7Cl6N3O2
Molecular Weight461.95 g/mol
Exact Mass458.87
IUPAC Name(E)-3-[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(-c2nc(C(Cl)(Cl)Cl)nc(C(Cl)(Cl)Cl)n2)cc1
InChIInChI=1S/C14H7Cl6N3O2/c15-13(16,17)11-21-10(22-12(23-11)14(18,19)20)8-4-1-7(2-5-8)3-6-9(24)25/h1-6H,(H,24,25)/b6-3+
InChIKeyBNCUODWPUJZLIW-ZZXKWVIFSA-N
XLogP5.29
TPSA75.97 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.95
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

chloromethane;bis(2-[4-(2-phenylethenyl)phenyl]-4,6-bis(trichloromethyl)-1,3,5-triazine)
CID 158786796
3-(4-carbonochloridoylphenyl)prop-2-enoic acid
CID 85441841
3-[4-(4-hydroxyphenyl)phenyl]prop-2-enoic acid
CID 68584496
(E)-3-(4-methylphenyl)prop-2-enoic acid
CID 731767
3-[4-[3-[4-(2-carboxyethenyl)phenyl]quinoxalin-2-yl]phenyl]prop-2-enoic acid
CID 85135187
2,3-bis[4-[(E)-2-carboxyethenyl]phenyl]quinoxaline-6-carboxylic acid
CID 10073215
(E)-3-(4-chlorophenyl)prop-2-enoic acid;silver
CID 88781807
(E)-3-(4-hydroxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl)(1,2,3-13C3)prop-2-enoic acid
CID 175665468
(Z)-3-phenylprop-2-enoic acid
CID 5372954
tris(3-(4-hydroxyphenyl)prop-2-enoic acid);lanthanum
CID 153328544
azanium 4-[(E)-2-carboxyethenyl]phenolate
CID 54720228
(E)-3-[4-(3-amino-3-oxoprop-1-enyl)phenyl]prop-2-enoic acid
CID 169482234

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]phenyl]prop-2-enoic acid (CID 14572917) is (E)-3-[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]phenyl]prop-2-enoic acid is O=C(O)/C=C/c1ccc(-c2nc(C(Cl)(Cl)Cl)nc(C(Cl)(Cl)Cl)n2)cc1.
What is the InChIKey of (E)-3-[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]phenyl]prop-2-enoic acid?
The InChIKey is BNCUODWPUJZLIW-ZZXKWVIFSA-N. The full InChI is InChI=1S/C14H7Cl6N3O2/c15-13(16,17)11-21-10(22-12(23-11)14(18,19)20)8-4-1-7(2-5-8)3-6-9(24)25/h1-6H,(H,24,25)/b6-3+.
What are the key properties of (E)-3-[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]phenyl]prop-2-enoic acid?
(E)-3-[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]phenyl]prop-2-enoic acid has a molecular weight of 461.95 g/mol, XLogP of 5.29, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 14572917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).