3-[4-hydroxy-3-(3-phenylprop-2-enoyl)phenyl]prop-2-enoic acid

C18H14O4 — CID 54370841

IUPAC3-[4-hydroxy-3-(3-phenylprop-2-enoyl)phenyl]prop-2-enoic acid
SMILESO=C(O)C=Cc1ccc(O)c(C(=O)C=Cc2ccccc2)c1
InChIInChI=1S/C18H14O4/c19-16(9-6-13-4-2-1-3-5-13)15-12-14(7-10-17(15)20)8-11-18(21)22/h1-12,20H,(H,21,22)
InChIKeyUTBSGHLYPKUXRR-UHFFFAOYSA-N
MW294.31 g/mol
LogP3.39
Rot. Bonds5

About 3-[4-hydroxy-3-(3-phenylprop-2-enoyl)phenyl]prop-2-enoic acid

3-[4-hydroxy-3-(3-phenylprop-2-enoyl)phenyl]prop-2-enoic acid (PubChem CID 54370841) has the molecular formula C18H14O4 and a molecular weight of 294.31 g/mol. Its IUPAC name is 3-[4-hydroxy-3-(3-phenylprop-2-enoyl)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[4-hydroxy-3-(3-phenylprop-2-enoyl)phenyl]prop-2-enoic acid
PubChem CID54370841
Molecular FormulaC18H14O4
Molecular Weight294.31 g/mol
Exact Mass294.09
IUPAC Name3-[4-hydroxy-3-(3-phenylprop-2-enoyl)phenyl]prop-2-enoic acid
SMILESO=C(O)C=Cc1ccc(O)c(C(=O)C=Cc2ccccc2)c1
InChIInChI=1S/C18H14O4/c19-16(9-6-13-4-2-1-3-5-13)15-12-14(7-10-17(15)20)8-11-18(21)22/h1-12,20H,(H,21,22)
InChIKeyUTBSGHLYPKUXRR-UHFFFAOYSA-N
XLogP3.39
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-1-(5-fluoro-2,4-dihydroxyphenyl)-3-phenylprop-2-en-1-one
CID 178046170
(E)-1-(5-benzyl-2-hydroxyphenyl)-3-phenylprop-2-en-1-one
CID 70236184
(Z)-3-phenylprop-2-enoic acid
CID 5372954
(E)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid
CID 689043
methyl 4-hydroxy-3-[(E)-3-phenylprop-2-enoyl]benzoate
CID 11565405
3-phenylprop-2-enoic acid;hydrobromide
CID 172826551
bis((E)-3-phenylprop-2-enoic acid);zinc
CID 11291345
3-phenylprop-2-enoic acid;hydrofluoride
CID 159150390
CID 131855579
CID 131855579
azane;3-phenylprop-2-enoic acid
CID 66894546
1-(4-chloro-2,5-dihydroxyphenyl)-3-phenylprop-2-en-1-one
CID 174535088
1-(2-hydroxyphenyl)-3-(4-hydroxyphenyl)prop-2-en-1-one
CID 25861

Frequently Asked Questions

What is the IUPAC name of 3-[4-hydroxy-3-(3-phenylprop-2-enoyl)phenyl]prop-2-enoic acid?
The IUPAC name of 3-[4-hydroxy-3-(3-phenylprop-2-enoyl)phenyl]prop-2-enoic acid (CID 54370841) is 3-[4-hydroxy-3-(3-phenylprop-2-enoyl)phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[4-hydroxy-3-(3-phenylprop-2-enoyl)phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[4-hydroxy-3-(3-phenylprop-2-enoyl)phenyl]prop-2-enoic acid is O=C(O)C=Cc1ccc(O)c(C(=O)C=Cc2ccccc2)c1.
What is the InChIKey of 3-[4-hydroxy-3-(3-phenylprop-2-enoyl)phenyl]prop-2-enoic acid?
The InChIKey is UTBSGHLYPKUXRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14O4/c19-16(9-6-13-4-2-1-3-5-13)15-12-14(7-10-17(15)20)8-11-18(21)22/h1-12,20H,(H,21,22).
What are the key properties of 3-[4-hydroxy-3-(3-phenylprop-2-enoyl)phenyl]prop-2-enoic acid?
3-[4-hydroxy-3-(3-phenylprop-2-enoyl)phenyl]prop-2-enoic acid has a molecular weight of 294.31 g/mol, XLogP of 3.39, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-hydroxy-3-(3-phenylprop-2-enoyl)phenyl]prop-2-enoic acid is sourced from PubChem (CID 54370841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).