[4-[2-(3,5-dihydroxyphenyl)ethenyl]phenyl] hexa-2,4-dienoate

C20H18O4 — CID 72829602

IUPAC[4-[2-(3,5-dihydroxyphenyl)ethenyl]phenyl] hexa-2,4-dienoate
SMILESCC=CC=CC(=O)Oc1ccc(C=Cc2cc(O)cc(O)c2)cc1
InChIInChI=1S/C20H18O4/c1-2-3-4-5-20(23)24-19-10-8-15(9-11-19)6-7-16-12-17(21)14-18(22)13-16/h2-14,21-22H,1H3
InChIKeyBQQFDDCFBFMUCT-UHFFFAOYSA-N
MW322.36 g/mol
LogP4.31
Rot. Bonds5

About [4-[2-(3,5-dihydroxyphenyl)ethenyl]phenyl] hexa-2,4-dienoate

[4-[2-(3,5-dihydroxyphenyl)ethenyl]phenyl] hexa-2,4-dienoate (PubChem CID 72829602) has the molecular formula C20H18O4 and a molecular weight of 322.36 g/mol. Its IUPAC name is [4-[2-(3,5-dihydroxyphenyl)ethenyl]phenyl] hexa-2,4-dienoate.

Molecular Properties

Compound Name[4-[2-(3,5-dihydroxyphenyl)ethenyl]phenyl] hexa-2,4-dienoate
PubChem CID72829602
Molecular FormulaC20H18O4
Molecular Weight322.36 g/mol
Exact Mass322.12
IUPAC Name[4-[2-(3,5-dihydroxyphenyl)ethenyl]phenyl] hexa-2,4-dienoate
SMILESCC=CC=CC(=O)Oc1ccc(C=Cc2cc(O)cc(O)c2)cc1
InChIInChI=1S/C20H18O4/c1-2-3-4-5-20(23)24-19-10-8-15(9-11-19)6-7-16-12-17(21)14-18(22)13-16/h2-14,21-22H,1H3
InChIKeyBQQFDDCFBFMUCT-UHFFFAOYSA-N
XLogP4.31
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.36
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[4-[(E)-2-(3-hydroxy-5-methylphenyl)ethenyl]phenyl] acetate
CID 126551286
(4-methoxyphenyl) (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 774853
ethane;(4-ethenylphenyl) (E)-3-(4-hydroxyphenyl)prop-2-enoate
CID 144902381
ethane;[4-[3-(4-methylphenyl)prop-2-enoyloxy]phenyl] 3-(4-methylphenyl)prop-2-enoate
CID 123696763
5-[(E)-2-(4-ethoxyphenyl)ethenyl]benzene-1,3-diol
CID 57478509
(4-hydroxyphenyl) (E)-3-(4-chlorophenyl)prop-2-enoate
CID 118274615
(4-fluorophenyl) (E)-3-(4-hydroxyphenyl)prop-2-enoate
CID 175109384
2-[4-[2-(3,5-dihydroxyphenyl)ethenyl]phenoxy]acetic acid
CID 75052814
5-[2-(4-hydroxyphenyl)ethenyl]benzene-1,3-diol;methane
CID 74438837
(4-hydroxyphenyl) (E)-3-phenylprop-2-enoate
CID 639941
4-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxybenzoic acid
CID 67700859
[4-[(E)-2-(3-acetyloxy-5-methylphenyl)ethenyl]phenyl] acetate
CID 59301729

Frequently Asked Questions

What is the IUPAC name of [4-[2-(3,5-dihydroxyphenyl)ethenyl]phenyl] hexa-2,4-dienoate?
The IUPAC name of [4-[2-(3,5-dihydroxyphenyl)ethenyl]phenyl] hexa-2,4-dienoate (CID 72829602) is [4-[2-(3,5-dihydroxyphenyl)ethenyl]phenyl] hexa-2,4-dienoate.
What is the SMILES notation for [4-[2-(3,5-dihydroxyphenyl)ethenyl]phenyl] hexa-2,4-dienoate?
The canonical SMILES for [4-[2-(3,5-dihydroxyphenyl)ethenyl]phenyl] hexa-2,4-dienoate is CC=CC=CC(=O)Oc1ccc(C=Cc2cc(O)cc(O)c2)cc1.
What is the InChIKey of [4-[2-(3,5-dihydroxyphenyl)ethenyl]phenyl] hexa-2,4-dienoate?
The InChIKey is BQQFDDCFBFMUCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18O4/c1-2-3-4-5-20(23)24-19-10-8-15(9-11-19)6-7-16-12-17(21)14-18(22)13-16/h2-14,21-22H,1H3.
What are the key properties of [4-[2-(3,5-dihydroxyphenyl)ethenyl]phenyl] hexa-2,4-dienoate?
[4-[2-(3,5-dihydroxyphenyl)ethenyl]phenyl] hexa-2,4-dienoate has a molecular weight of 322.36 g/mol, XLogP of 4.31, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(3,5-dihydroxyphenyl)ethenyl]phenyl] hexa-2,4-dienoate is sourced from PubChem (CID 72829602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).