(E)-4-(2,5-dihydroxy-3,4,6-trimethylphenyl)-4-phenylbut-3-enoic acid

C19H20O4 — CID 123742286

IUPAC(E)-4-(2,5-dihydroxy-3,4,6-trimethylphenyl)-4-phenylbut-3-enoic acid
SMILESCc1c(C)c(O)c(/C(=C/CC(=O)O)c2ccccc2)c(C)c1O
InChIInChI=1S/C19H20O4/c1-11-12(2)19(23)17(13(3)18(11)22)15(9-10-16(20)21)14-7-5-4-6-8-14/h4-9,22-23H,10H2,1-3H3,(H,20,21)/b15-9+
InChIKeyLMXPFLKGSHARHZ-OQLLNIDSSA-N
MW312.37 g/mol
LogP3.93
Rot. Bonds4

About (E)-4-(2,5-dihydroxy-3,4,6-trimethylphenyl)-4-phenylbut-3-enoic acid

(E)-4-(2,5-dihydroxy-3,4,6-trimethylphenyl)-4-phenylbut-3-enoic acid (PubChem CID 123742286) has the molecular formula C19H20O4 and a molecular weight of 312.37 g/mol. Its IUPAC name is (E)-4-(2,5-dihydroxy-3,4,6-trimethylphenyl)-4-phenylbut-3-enoic acid.

Molecular Properties

Compound Name(E)-4-(2,5-dihydroxy-3,4,6-trimethylphenyl)-4-phenylbut-3-enoic acid
PubChem CID123742286
Molecular FormulaC19H20O4
Molecular Weight312.37 g/mol
Exact Mass312.14
IUPAC Name(E)-4-(2,5-dihydroxy-3,4,6-trimethylphenyl)-4-phenylbut-3-enoic acid
SMILESCc1c(C)c(O)c(/C(=C/CC(=O)O)c2ccccc2)c(C)c1O
InChIInChI=1S/C19H20O4/c1-11-12(2)19(23)17(13(3)18(11)22)15(9-10-16(20)21)14-7-5-4-6-8-14/h4-9,22-23H,10H2,1-3H3,(H,20,21)/b15-9+
InChIKeyLMXPFLKGSHARHZ-OQLLNIDSSA-N
XLogP3.93
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 53.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2-hydroxy-3,4,5,6-tetramethylphenyl)-phenylmethanone
CID 174405898
N-methyl-4,4-diphenylbut-3-enamide
CID 10824648
4,4-diphenylbut-3-en-2-one;hydrazine
CID 158754130
4,4-diphenylbut-3-en-2-one;ethane;propan-2-one
CID 91332557
2,8-diphenylnona-2,7-dien-5-one
CID 139864359
diphenylmethanone;ethane
CID 158014879
2-(2-hydroxy-3,4,5,6-tetramethylphenoxy)-1-phenylethanone
CID 20613046
(E)-4-(3-chlorophenyl)pent-3-enoic acid
CID 83950160
(E)-1-(methylamino)-1-phenylpent-1-en-3-one
CID 121010171
(E)-4-(2,6-difluorophenyl)pent-3-enoic acid
CID 83950262
(E)-4-methyl-6-phenylhex-3-enoic acid
CID 129195259
diphenylmethanone
CID 3102

Frequently Asked Questions

What is the IUPAC name of (E)-4-(2,5-dihydroxy-3,4,6-trimethylphenyl)-4-phenylbut-3-enoic acid?
The IUPAC name of (E)-4-(2,5-dihydroxy-3,4,6-trimethylphenyl)-4-phenylbut-3-enoic acid (CID 123742286) is (E)-4-(2,5-dihydroxy-3,4,6-trimethylphenyl)-4-phenylbut-3-enoic acid.
What is the SMILES notation for (E)-4-(2,5-dihydroxy-3,4,6-trimethylphenyl)-4-phenylbut-3-enoic acid?
The canonical SMILES for (E)-4-(2,5-dihydroxy-3,4,6-trimethylphenyl)-4-phenylbut-3-enoic acid is Cc1c(C)c(O)c(/C(=C/CC(=O)O)c2ccccc2)c(C)c1O.
What is the InChIKey of (E)-4-(2,5-dihydroxy-3,4,6-trimethylphenyl)-4-phenylbut-3-enoic acid?
The InChIKey is LMXPFLKGSHARHZ-OQLLNIDSSA-N. The full InChI is InChI=1S/C19H20O4/c1-11-12(2)19(23)17(13(3)18(11)22)15(9-10-16(20)21)14-7-5-4-6-8-14/h4-9,22-23H,10H2,1-3H3,(H,20,21)/b15-9+.
What are the key properties of (E)-4-(2,5-dihydroxy-3,4,6-trimethylphenyl)-4-phenylbut-3-enoic acid?
(E)-4-(2,5-dihydroxy-3,4,6-trimethylphenyl)-4-phenylbut-3-enoic acid has a molecular weight of 312.37 g/mol, XLogP of 3.93, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(2,5-dihydroxy-3,4,6-trimethylphenyl)-4-phenylbut-3-enoic acid is sourced from PubChem (CID 123742286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).