(E)-3-(3-hydroxy-4-methoxyphenyl)-1-(2,3,4-trichlorophenyl)prop-2-en-1-one

C16H11Cl3O3 — CID 7948022

IUPAC(E)-3-(3-hydroxy-4-methoxyphenyl)-1-(2,3,4-trichlorophenyl)prop-2-en-1-one
SMILESCOc1ccc(/C=C/C(=O)c2ccc(Cl)c(Cl)c2Cl)cc1O
InChIInChI=1S/C16H11Cl3O3/c1-22-14-7-3-9(8-13(14)21)2-6-12(20)10-4-5-11(17)16(19)15(10)18/h2-8,21H,1H3/b6-2+
InChIKeyHYTMJPGRIPWDAA-QHHAFSJGSA-N
MW357.62 g/mol
LogP5.26
Rot. Bonds4

About (E)-3-(3-hydroxy-4-methoxyphenyl)-1-(2,3,4-trichlorophenyl)prop-2-en-1-one

(E)-3-(3-hydroxy-4-methoxyphenyl)-1-(2,3,4-trichlorophenyl)prop-2-en-1-one (PubChem CID 7948022) has the molecular formula C16H11Cl3O3 and a molecular weight of 357.62 g/mol. Its IUPAC name is (E)-3-(3-hydroxy-4-methoxyphenyl)-1-(2,3,4-trichlorophenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(3-hydroxy-4-methoxyphenyl)-1-(2,3,4-trichlorophenyl)prop-2-en-1-one
PubChem CID7948022
Molecular FormulaC16H11Cl3O3
Molecular Weight357.62 g/mol
Exact Mass355.98
IUPAC Name(E)-3-(3-hydroxy-4-methoxyphenyl)-1-(2,3,4-trichlorophenyl)prop-2-en-1-one
SMILESCOc1ccc(/C=C/C(=O)c2ccc(Cl)c(Cl)c2Cl)cc1O
InChIInChI=1S/C16H11Cl3O3/c1-22-14-7-3-9(8-13(14)21)2-6-12(20)10-4-5-11(17)16(19)15(10)18/h2-8,21H,1H3/b6-2+
InChIKeyHYTMJPGRIPWDAA-QHHAFSJGSA-N
XLogP5.26
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.62
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-1-(2-hydroxy-4-methoxyphenyl)-3-(3-hydroxy-4-methoxyphenyl)prop-2-en-1-one
CID 92908968
(E)-3-(4-methoxy-3-propoxyphenyl)-1-(2,3,4-trichlorophenyl)prop-2-en-1-one
CID 7948045
(E)-3-(4-hydroxy-3-methoxy-5-nitrophenyl)-1-(2,3,4-trichlorophenyl)prop-2-en-1-one
CID 6112370
(E)-1-(4-chloro-2-hydroxyphenyl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one
CID 122187514
3-(3-hydroxy-4-methoxyphenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 53402077
(E)-1-(2-chlorophenyl)-3-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 8833056
sodium (E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate
CID 66849635
(E)-1-(2,4-dihydroxyphenyl)-3-[4-methoxy-3-[(2,3,4,5,6-pentachlorophenoxy)methyl]phenyl]prop-2-en-1-one
CID 19540611
3-(3-hydroxy-4-methoxyphenyl)-1-(6-hydroxy-2,3,4-trimethoxyphenyl)prop-2-en-1-one
CID 76512273
(E)-1-(2-hydroxy-4-methoxyphenyl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one
CID 146223481
(E)-3-(3-hydroxy-4-methoxyphenyl)-1-pyridin-3-ylprop-2-en-1-one
CID 7946380
(Z)-3-(3-hydroxy-4-methoxyphenyl)-1-thiophen-3-ylprop-2-en-1-one
CID 97462584

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-hydroxy-4-methoxyphenyl)-1-(2,3,4-trichlorophenyl)prop-2-en-1-one?
The IUPAC name of (E)-3-(3-hydroxy-4-methoxyphenyl)-1-(2,3,4-trichlorophenyl)prop-2-en-1-one (CID 7948022) is (E)-3-(3-hydroxy-4-methoxyphenyl)-1-(2,3,4-trichlorophenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(3-hydroxy-4-methoxyphenyl)-1-(2,3,4-trichlorophenyl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(3-hydroxy-4-methoxyphenyl)-1-(2,3,4-trichlorophenyl)prop-2-en-1-one is COc1ccc(/C=C/C(=O)c2ccc(Cl)c(Cl)c2Cl)cc1O.
What is the InChIKey of (E)-3-(3-hydroxy-4-methoxyphenyl)-1-(2,3,4-trichlorophenyl)prop-2-en-1-one?
The InChIKey is HYTMJPGRIPWDAA-QHHAFSJGSA-N. The full InChI is InChI=1S/C16H11Cl3O3/c1-22-14-7-3-9(8-13(14)21)2-6-12(20)10-4-5-11(17)16(19)15(10)18/h2-8,21H,1H3/b6-2+.
What are the key properties of (E)-3-(3-hydroxy-4-methoxyphenyl)-1-(2,3,4-trichlorophenyl)prop-2-en-1-one?
(E)-3-(3-hydroxy-4-methoxyphenyl)-1-(2,3,4-trichlorophenyl)prop-2-en-1-one has a molecular weight of 357.62 g/mol, XLogP of 5.26, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-hydroxy-4-methoxyphenyl)-1-(2,3,4-trichlorophenyl)prop-2-en-1-one is sourced from PubChem (CID 7948022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).