benzyl 2-[3-[(E)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]acetate

C31H28O4 — CID 10576104

IUPACbenzyl 2-[3-[(E)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]acetate
SMILESCC/C(=C(/c1ccc(O)cc1)c1cccc(OCC(=O)OCc2ccccc2)c1)c1ccccc1
InChIInChI=1S/C31H28O4/c1-2-29(24-12-7-4-8-13-24)31(25-16-18-27(32)19-17-25)26-14-9-15-28(20-26)34-22-30(33)35-21-23-10-5-3-6-11-23/h3-20,32H,2,21-22H2,1H3/b31-29+
InChIKeyUZYQHEJJAJKKEW-OWWNRXNESA-N
MW464.56 g/mol
LogP6.88
Rot. Bonds9

About benzyl 2-[3-[(E)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]acetate

benzyl 2-[3-[(E)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]acetate (PubChem CID 10576104) has the molecular formula C31H28O4 and a molecular weight of 464.56 g/mol. Its IUPAC name is benzyl 2-[3-[(E)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]acetate.

Molecular Properties

Compound Namebenzyl 2-[3-[(E)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]acetate
PubChem CID10576104
Molecular FormulaC31H28O4
Molecular Weight464.56 g/mol
Exact Mass464.20
IUPAC Namebenzyl 2-[3-[(E)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]acetate
SMILESCC/C(=C(/c1ccc(O)cc1)c1cccc(OCC(=O)OCc2ccccc2)c1)c1ccccc1
InChIInChI=1S/C31H28O4/c1-2-29(24-12-7-4-8-13-24)31(25-16-18-27(32)19-17-25)26-14-9-15-28(20-26)34-22-30(33)35-21-23-10-5-3-6-11-23/h3-20,32H,2,21-22H2,1H3/b31-29+
InChIKeyUZYQHEJJAJKKEW-OWWNRXNESA-N
XLogP6.88
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.56
LogP ≤ 56.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

acetic acid;4-(1,2-diphenylbut-1-enyl)phenol
CID 71332420
2-[4-[1,1-bis(4-hydroxyphenyl)but-1-en-2-yl]phenoxy]acetic acid
CID 10620416
4-[(Z)-2-phenyl-1-[3-(2-piperidin-1-ylethoxy)phenyl]but-1-enyl]phenol
CID 166628462
benzyl 2-(4-benzoylphenoxy)acetate
CID 7839644
[4-[(2-phenoxyacetyl)oxymethyl]phenyl]methyl 2-phenoxyacetate
CID 2362107
benzyl 2-(3-formyl-4-propanoylphenoxy)acetate
CID 58701886
(3-cyanophenyl)methyl 2-(4-propanoylphenoxy)acetate
CID 7855036
2-phenylethyl 2-(3-acetylphenoxy)acetate
CID 82311984
2-[3-(1,1-diphenylbut-1-en-2-yl)phenoxy]ethanol
CID 141187864
1-[(Z)-1,2-diphenylbut-1-enyl]-4-(2-phenylmethoxyethoxy)benzene
CID 121473019
4-[(Z)-1-[4-(2-chloroethoxy)phenyl]-2-phenylbut-1-enyl]phenol
CID 6372844
4-[(Z)-1-[4-[2-(dimethylamino)ethoxy]phenyl]-2-(4-phenylmethoxyphenyl)but-1-enyl]phenol
CID 70684715

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[3-[(E)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]acetate?
The IUPAC name of benzyl 2-[3-[(E)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]acetate (CID 10576104) is benzyl 2-[3-[(E)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]acetate.
What is the SMILES notation for benzyl 2-[3-[(E)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]acetate?
The canonical SMILES for benzyl 2-[3-[(E)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]acetate is CC/C(=C(/c1ccc(O)cc1)c1cccc(OCC(=O)OCc2ccccc2)c1)c1ccccc1.
What is the InChIKey of benzyl 2-[3-[(E)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]acetate?
The InChIKey is UZYQHEJJAJKKEW-OWWNRXNESA-N. The full InChI is InChI=1S/C31H28O4/c1-2-29(24-12-7-4-8-13-24)31(25-16-18-27(32)19-17-25)26-14-9-15-28(20-26)34-22-30(33)35-21-23-10-5-3-6-11-23/h3-20,32H,2,21-22H2,1H3/b31-29+.
What are the key properties of benzyl 2-[3-[(E)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]acetate?
benzyl 2-[3-[(E)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]acetate has a molecular weight of 464.56 g/mol, XLogP of 6.88, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[3-[(E)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]acetate is sourced from PubChem (CID 10576104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).