3-[4-[1,1-bis(4-hydroxyphenyl)hex-1-en-2-yl]phenyl]propanoic acid

C27H28O4 — CID 69293174

IUPAC3-[4-[1,1-bis(4-hydroxyphenyl)hex-1-en-2-yl]phenyl]propanoic acid
SMILESCCCCC(=C(c1ccc(O)cc1)c1ccc(O)cc1)c1ccc(CCC(=O)O)cc1
InChIInChI=1S/C27H28O4/c1-2-3-4-25(20-8-5-19(6-9-20)7-18-26(30)31)27(21-10-14-23(28)15-11-21)22-12-16-24(29)17-13-22/h5-6,8-17,28-29H,2-4,7,18H2,1H3,(H,30,31)
InChIKeyFUJGADUSSUFCDR-UHFFFAOYSA-N
MW416.52 g/mol
LogP6.26
Rot. Bonds9

About 3-[4-[1,1-bis(4-hydroxyphenyl)hex-1-en-2-yl]phenyl]propanoic acid

3-[4-[1,1-bis(4-hydroxyphenyl)hex-1-en-2-yl]phenyl]propanoic acid (PubChem CID 69293174) has the molecular formula C27H28O4 and a molecular weight of 416.52 g/mol. Its IUPAC name is 3-[4-[1,1-bis(4-hydroxyphenyl)hex-1-en-2-yl]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[1,1-bis(4-hydroxyphenyl)hex-1-en-2-yl]phenyl]propanoic acid
PubChem CID69293174
Molecular FormulaC27H28O4
Molecular Weight416.52 g/mol
Exact Mass416.20
IUPAC Name3-[4-[1,1-bis(4-hydroxyphenyl)hex-1-en-2-yl]phenyl]propanoic acid
SMILESCCCCC(=C(c1ccc(O)cc1)c1ccc(O)cc1)c1ccc(CCC(=O)O)cc1
InChIInChI=1S/C27H28O4/c1-2-3-4-25(20-8-5-19(6-9-20)7-18-26(30)31)27(21-10-14-23(28)15-11-21)22-12-16-24(29)17-13-22/h5-6,8-17,28-29H,2-4,7,18H2,1H3,(H,30,31)
InChIKeyFUJGADUSSUFCDR-UHFFFAOYSA-N
XLogP6.26
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.52
LogP ≤ 56.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-butylphenol;propanoic acid
CID 70308169
3-(4-hydroxyphenyl)propanoic acid;methane
CID 70425679
1-(4-hydroxyphenyl)heptan-3-one
CID 154262256
3-[4-(4-hydroxyphenyl)phenyl]propanoic acid
CID 822003
2-[4-[1,1-bis(4-hydroxyphenyl)hex-1-en-2-yl]-2-methoxyphenoxy]acetic acid
CID 59869376
(4-butylphenyl)-(4-hydroxyphenyl)methanone
CID 22132679
4-[1-(4-hydroxyphenyl)-2-(4-prop-1-ynylphenyl)hex-1-enyl]phenol;methanol
CID 143470826
4-(4-heptylphenyl)-4-oxobutanoic acid
CID 2801472
3-[4-(4-heptylphenyl)phenyl]propanoic acid
CID 21182264
1-(4-hydroxyphenyl)ethanone;4-pentylphenol
CID 70426923
1,2-dipropylcyclohexane;3-(4-hydroxyphenyl)propanoic acid
CID 174942592
4-[1-(4-hydroxyphenyl)-2-(4-methylphenyl)pent-1-enyl]phenol
CID 143470528

Frequently Asked Questions

What is the IUPAC name of 3-[4-[1,1-bis(4-hydroxyphenyl)hex-1-en-2-yl]phenyl]propanoic acid?
The IUPAC name of 3-[4-[1,1-bis(4-hydroxyphenyl)hex-1-en-2-yl]phenyl]propanoic acid (CID 69293174) is 3-[4-[1,1-bis(4-hydroxyphenyl)hex-1-en-2-yl]phenyl]propanoic acid.
What is the SMILES notation for 3-[4-[1,1-bis(4-hydroxyphenyl)hex-1-en-2-yl]phenyl]propanoic acid?
The canonical SMILES for 3-[4-[1,1-bis(4-hydroxyphenyl)hex-1-en-2-yl]phenyl]propanoic acid is CCCCC(=C(c1ccc(O)cc1)c1ccc(O)cc1)c1ccc(CCC(=O)O)cc1.
What is the InChIKey of 3-[4-[1,1-bis(4-hydroxyphenyl)hex-1-en-2-yl]phenyl]propanoic acid?
The InChIKey is FUJGADUSSUFCDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28O4/c1-2-3-4-25(20-8-5-19(6-9-20)7-18-26(30)31)27(21-10-14-23(28)15-11-21)22-12-16-24(29)17-13-22/h5-6,8-17,28-29H,2-4,7,18H2,1H3,(H,30,31).
What are the key properties of 3-[4-[1,1-bis(4-hydroxyphenyl)hex-1-en-2-yl]phenyl]propanoic acid?
3-[4-[1,1-bis(4-hydroxyphenyl)hex-1-en-2-yl]phenyl]propanoic acid has a molecular weight of 416.52 g/mol, XLogP of 6.26, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[1,1-bis(4-hydroxyphenyl)hex-1-en-2-yl]phenyl]propanoic acid is sourced from PubChem (CID 69293174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).