(Z)-1,1,1-trichloro-4-(3,5-dihydroxyphenyl)-4-hydroxybut-3-en-2-one

C10H7Cl3O4 — CID 71573654

IUPAC(Z)-1,1,1-trichloro-4-(3,5-dihydroxyphenyl)-4-hydroxybut-3-en-2-one
SMILESO=C(/C=C(\O)c1cc(O)cc(O)c1)C(Cl)(Cl)Cl
InChIInChI=1S/C10H7Cl3O4/c11-10(12,13)9(17)4-8(16)5-1-6(14)3-7(15)2-5/h1-4,14-16H/b8-4-
InChIKeyYPHCMIREOLATMX-YWEYNIOJSA-N
MW297.52 g/mol
LogP2.94
Rot. Bonds2

About (Z)-1,1,1-trichloro-4-(3,5-dihydroxyphenyl)-4-hydroxybut-3-en-2-one

(Z)-1,1,1-trichloro-4-(3,5-dihydroxyphenyl)-4-hydroxybut-3-en-2-one (PubChem CID 71573654) has the molecular formula C10H7Cl3O4 and a molecular weight of 297.52 g/mol. Its IUPAC name is (Z)-1,1,1-trichloro-4-(3,5-dihydroxyphenyl)-4-hydroxybut-3-en-2-one.

Molecular Properties

Compound Name(Z)-1,1,1-trichloro-4-(3,5-dihydroxyphenyl)-4-hydroxybut-3-en-2-one
PubChem CID71573654
Molecular FormulaC10H7Cl3O4
Molecular Weight297.52 g/mol
Exact Mass295.94
IUPAC Name(Z)-1,1,1-trichloro-4-(3,5-dihydroxyphenyl)-4-hydroxybut-3-en-2-one
SMILESO=C(/C=C(\O)c1cc(O)cc(O)c1)C(Cl)(Cl)Cl
InChIInChI=1S/C10H7Cl3O4/c11-10(12,13)9(17)4-8(16)5-1-6(14)3-7(15)2-5/h1-4,14-16H/b8-4-
InChIKeyYPHCMIREOLATMX-YWEYNIOJSA-N
XLogP2.94
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.52
LogP ≤ 52.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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CID 6443769
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CID 15987052
Piceatannolquinone
CID 132509662
4-(3,5-Dihydroxystyryl)cyclohexa-3,5-diene-1,2-dione
CID 54212255
3-[(E)-2-carboxyethenyl]-5-hydroxyphenolate
CID 139243421
(Z)-3-(3,5-Dihydroxyphenyl)acrylic acid
CID 131751262
5-((1Z,3E)-4-carboxy-1,3-butadienyl-1-yl)-1,3-benzenediol
CID 170990383
3-(3,5-Dihydroxyphenyl)prop-2-enoic acid
CID 193631
(1E,4E)-1-(3,5-dihydroxyphenyl)-5-(3-hydroxyphenyl)penta-1,4-dien-3-one
CID 56837819
1,5-Bis(3,5-dihydroxyphenyl)penta-1,4-dien-3-one
CID 67519496
5-(2,2,2-Trichloro-1-hydroxyethyl)-1,3-benzenediol
CID 69995153

Frequently Asked Questions

What is the IUPAC name of (Z)-1,1,1-trichloro-4-(3,5-dihydroxyphenyl)-4-hydroxybut-3-en-2-one?
The IUPAC name of (Z)-1,1,1-trichloro-4-(3,5-dihydroxyphenyl)-4-hydroxybut-3-en-2-one (CID 71573654) is (Z)-1,1,1-trichloro-4-(3,5-dihydroxyphenyl)-4-hydroxybut-3-en-2-one.
What is the SMILES notation for (Z)-1,1,1-trichloro-4-(3,5-dihydroxyphenyl)-4-hydroxybut-3-en-2-one?
The canonical SMILES for (Z)-1,1,1-trichloro-4-(3,5-dihydroxyphenyl)-4-hydroxybut-3-en-2-one is O=C(/C=C(\O)c1cc(O)cc(O)c1)C(Cl)(Cl)Cl.
What is the InChIKey of (Z)-1,1,1-trichloro-4-(3,5-dihydroxyphenyl)-4-hydroxybut-3-en-2-one?
The InChIKey is YPHCMIREOLATMX-YWEYNIOJSA-N. The full InChI is InChI=1S/C10H7Cl3O4/c11-10(12,13)9(17)4-8(16)5-1-6(14)3-7(15)2-5/h1-4,14-16H/b8-4-.
What are the key properties of (Z)-1,1,1-trichloro-4-(3,5-dihydroxyphenyl)-4-hydroxybut-3-en-2-one?
(Z)-1,1,1-trichloro-4-(3,5-dihydroxyphenyl)-4-hydroxybut-3-en-2-one has a molecular weight of 297.52 g/mol, XLogP of 2.94, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1,1,1-trichloro-4-(3,5-dihydroxyphenyl)-4-hydroxybut-3-en-2-one is sourced from PubChem (CID 71573654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).