3-[2-[3-(3,4,5-trihydroxyphenyl)prop-2-enoyloxy]ethyl]benzoic acid

C18H16O7 — CID 123218173

IUPAC3-[2-[3-(3,4,5-trihydroxyphenyl)prop-2-enoyloxy]ethyl]benzoic acid
SMILESO=C(C=Cc1cc(O)c(O)c(O)c1)OCCc1cccc(C(=O)O)c1
InChIInChI=1S/C18H16O7/c19-14-9-12(10-15(20)17(14)22)4-5-16(21)25-7-6-11-2-1-3-13(8-11)18(23)24/h1-5,8-10,19-20,22H,6-7H2,(H,23,24)
InChIKeyZSGWVUUURGYCIK-UHFFFAOYSA-N
MW344.32 g/mol
LogP2.30
Rot. Bonds6

About 3-[2-[3-(3,4,5-trihydroxyphenyl)prop-2-enoyloxy]ethyl]benzoic acid

3-[2-[3-(3,4,5-trihydroxyphenyl)prop-2-enoyloxy]ethyl]benzoic acid (PubChem CID 123218173) has the molecular formula C18H16O7 and a molecular weight of 344.32 g/mol. Its IUPAC name is 3-[2-[3-(3,4,5-trihydroxyphenyl)prop-2-enoyloxy]ethyl]benzoic acid.

Molecular Properties

Compound Name3-[2-[3-(3,4,5-trihydroxyphenyl)prop-2-enoyloxy]ethyl]benzoic acid
PubChem CID123218173
Molecular FormulaC18H16O7
Molecular Weight344.32 g/mol
Exact Mass344.09
IUPAC Name3-[2-[3-(3,4,5-trihydroxyphenyl)prop-2-enoyloxy]ethyl]benzoic acid
SMILESO=C(C=Cc1cc(O)c(O)c(O)c1)OCCc1cccc(C(=O)O)c1
InChIInChI=1S/C18H16O7/c19-14-9-12(10-15(20)17(14)22)4-5-16(21)25-7-6-11-2-1-3-13(8-11)18(23)24/h1-5,8-10,19-20,22H,6-7H2,(H,23,24)
InChIKeyZSGWVUUURGYCIK-UHFFFAOYSA-N
XLogP2.30
TPSA124.29 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.32
LogP ≤ 52.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-[2-[(E)-3-(3,4,5-trihydroxyphenyl)prop-2-enoyl]oxyethyl]benzoic acid
CID 72545181
2-phenylethyl 3-(3,4-dihydroxy-5-nitrophenyl)prop-2-enoate
CID 75073984
2-(4-hydroxy-3-methylphenyl)ethyl (Z)-3-phenylprop-2-enoate
CID 165006275
2-phenylethyl (E)-3-(2,4-dihydroxyphenyl)prop-2-enoate
CID 102321719
(2E)-2-[(3,4-dihydroxyphenyl)methylidene]-4-phenylbutanoic acid;2-phenylethyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 175919948
2-(4-chlorophenyl)ethyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 134155491
3-[(E)-3-ethoxy-3-oxoprop-1-enyl]benzoic acid
CID 10489084
2-phenylethyl (E)-3-naphthalen-2-ylprop-2-enoate
CID 138558211
2-phenylethyl 3-(3,5-dimethoxy-4-propan-2-ylphenyl)prop-2-enoate
CID 75164827
2-phenylethyl (Z)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 92531543
2-(3,4-dimethoxyphenyl)ethyl (E)-3-phenylprop-2-enoate
CID 155112210
3-(3,4,5-trihydroxyphenyl)prop-2-enoic acid
CID 159175185

Frequently Asked Questions

What is the IUPAC name of 3-[2-[3-(3,4,5-trihydroxyphenyl)prop-2-enoyloxy]ethyl]benzoic acid?
The IUPAC name of 3-[2-[3-(3,4,5-trihydroxyphenyl)prop-2-enoyloxy]ethyl]benzoic acid (CID 123218173) is 3-[2-[3-(3,4,5-trihydroxyphenyl)prop-2-enoyloxy]ethyl]benzoic acid.
What is the SMILES notation for 3-[2-[3-(3,4,5-trihydroxyphenyl)prop-2-enoyloxy]ethyl]benzoic acid?
The canonical SMILES for 3-[2-[3-(3,4,5-trihydroxyphenyl)prop-2-enoyloxy]ethyl]benzoic acid is O=C(C=Cc1cc(O)c(O)c(O)c1)OCCc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[2-[3-(3,4,5-trihydroxyphenyl)prop-2-enoyloxy]ethyl]benzoic acid?
The InChIKey is ZSGWVUUURGYCIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16O7/c19-14-9-12(10-15(20)17(14)22)4-5-16(21)25-7-6-11-2-1-3-13(8-11)18(23)24/h1-5,8-10,19-20,22H,6-7H2,(H,23,24).
What are the key properties of 3-[2-[3-(3,4,5-trihydroxyphenyl)prop-2-enoyloxy]ethyl]benzoic acid?
3-[2-[3-(3,4,5-trihydroxyphenyl)prop-2-enoyloxy]ethyl]benzoic acid has a molecular weight of 344.32 g/mol, XLogP of 2.30, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[3-(3,4,5-trihydroxyphenyl)prop-2-enoyloxy]ethyl]benzoic acid is sourced from PubChem (CID 123218173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).