2-[4-[1,1-bis(4-hydroxyphenyl)hex-1-en-2-yl]-2-methoxyphenoxy]acetic acid

C27H28O6 — CID 59869376

IUPAC2-[4-[1,1-bis(4-hydroxyphenyl)hex-1-en-2-yl]-2-methoxyphenoxy]acetic acid
SMILESCCCCC(=C(c1ccc(O)cc1)c1ccc(O)cc1)c1ccc(OCC(=O)O)c(OC)c1
InChIInChI=1S/C27H28O6/c1-3-4-5-23(20-10-15-24(25(16-20)32-2)33-17-26(30)31)27(18-6-11-21(28)12-7-18)19-8-13-22(29)14-9-19/h6-16,28-29H,3-5,17H2,1-2H3,(H,30,31)
InChIKeyVKUGTQNAVIFGJE-UHFFFAOYSA-N
MW448.52 g/mol
LogP5.72
Rot. Bonds10

About 2-[4-[1,1-bis(4-hydroxyphenyl)hex-1-en-2-yl]-2-methoxyphenoxy]acetic acid

2-[4-[1,1-bis(4-hydroxyphenyl)hex-1-en-2-yl]-2-methoxyphenoxy]acetic acid (PubChem CID 59869376) has the molecular formula C27H28O6 and a molecular weight of 448.52 g/mol. Its IUPAC name is 2-[4-[1,1-bis(4-hydroxyphenyl)hex-1-en-2-yl]-2-methoxyphenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[1,1-bis(4-hydroxyphenyl)hex-1-en-2-yl]-2-methoxyphenoxy]acetic acid
PubChem CID59869376
Molecular FormulaC27H28O6
Molecular Weight448.52 g/mol
Exact Mass448.19
IUPAC Name2-[4-[1,1-bis(4-hydroxyphenyl)hex-1-en-2-yl]-2-methoxyphenoxy]acetic acid
SMILESCCCCC(=C(c1ccc(O)cc1)c1ccc(O)cc1)c1ccc(OCC(=O)O)c(OC)c1
InChIInChI=1S/C27H28O6/c1-3-4-5-23(20-10-15-24(25(16-20)32-2)33-17-26(30)31)27(18-6-11-21(28)12-7-18)19-8-13-22(29)14-9-19/h6-16,28-29H,3-5,17H2,1-2H3,(H,30,31)
InChIKeyVKUGTQNAVIFGJE-UHFFFAOYSA-N
XLogP5.72
TPSA96.22 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.52
LogP ≤ 55.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[4-[1,1-bis(4-hydroxyphenyl)hex-1-en-2-yl]-2-methoxyphenoxy]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(4-hexanoyl-2-methoxyphenoxy)acetic acid
CID 154164462
4-[2-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-1-(4-hydroxyphenyl)pent-1-enyl]phenol
CID 16744280
3-[5-[1,1-bis(4-hydroxyphenyl)pent-1-en-2-yl]-2-methoxyphenyl]prop-2-enoic acid
CID 69135719
2-(4-heptyl-2-methoxyphenoxy)acetic acid
CID 154352108
(Z)-2-(4-hydroxyphenyl)-3-(3-methoxy-4-propoxyphenyl)prop-2-enoic acid
CID 83952138
2-[2-methoxy-4-(2-methylpropanoyl)phenoxy]acetic acid
CID 154135736
2-[4-(2-bromoacetyl)-2-methoxyphenoxy]acetic acid
CID 140988709
(Z)-3-(3-butoxy-4-methoxyphenyl)-2-(4-hydroxyphenyl)prop-2-enoic acid
CID 83951529
3-[4-(carboxymethoxy)-3-methoxyphenyl]propanoic acid
CID 121016138
2-[4-[(E)-3-(3,4-dimethoxyphenyl)-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetic acid
CID 8859274
(Z)-2-(4-hydroxyphenyl)-3-(4-methoxy-3-propoxyphenyl)prop-2-enoic acid
CID 83953947
4-butoxy-3-methoxybenzamide
CID 47102628

Frequently Asked Questions

What is the IUPAC name of 2-[4-[1,1-bis(4-hydroxyphenyl)hex-1-en-2-yl]-2-methoxyphenoxy]acetic acid?
The IUPAC name of 2-[4-[1,1-bis(4-hydroxyphenyl)hex-1-en-2-yl]-2-methoxyphenoxy]acetic acid (CID 59869376) is 2-[4-[1,1-bis(4-hydroxyphenyl)hex-1-en-2-yl]-2-methoxyphenoxy]acetic acid.
What is the SMILES notation for 2-[4-[1,1-bis(4-hydroxyphenyl)hex-1-en-2-yl]-2-methoxyphenoxy]acetic acid?
The canonical SMILES for 2-[4-[1,1-bis(4-hydroxyphenyl)hex-1-en-2-yl]-2-methoxyphenoxy]acetic acid is CCCCC(=C(c1ccc(O)cc1)c1ccc(O)cc1)c1ccc(OCC(=O)O)c(OC)c1.
What is the InChIKey of 2-[4-[1,1-bis(4-hydroxyphenyl)hex-1-en-2-yl]-2-methoxyphenoxy]acetic acid?
The InChIKey is VKUGTQNAVIFGJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28O6/c1-3-4-5-23(20-10-15-24(25(16-20)32-2)33-17-26(30)31)27(18-6-11-21(28)12-7-18)19-8-13-22(29)14-9-19/h6-16,28-29H,3-5,17H2,1-2H3,(H,30,31).
What are the key properties of 2-[4-[1,1-bis(4-hydroxyphenyl)hex-1-en-2-yl]-2-methoxyphenoxy]acetic acid?
2-[4-[1,1-bis(4-hydroxyphenyl)hex-1-en-2-yl]-2-methoxyphenoxy]acetic acid has a molecular weight of 448.52 g/mol, XLogP of 5.72, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[1,1-bis(4-hydroxyphenyl)hex-1-en-2-yl]-2-methoxyphenoxy]acetic acid is sourced from PubChem (CID 59869376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).