[4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]phenyl] 5-(2,4-difluorophenyl)-2-hydroxybenzoate

C29H22F2O5 — CID 89023111

IUPAC[4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]phenyl] 5-(2,4-difluorophenyl)-2-hydroxybenzoate
SMILESCOc1cc(/C=C/c2ccc(OC(=O)c3cc(-c4ccc(F)cc4F)ccc3O)cc2)cc(OC)c1
InChIInChI=1S/C29H22F2O5/c1-34-23-13-19(14-24(17-23)35-2)4-3-18-5-9-22(10-6-18)36-29(33)26-15-20(7-12-28(26)32)25-11-8-21(30)16-27(25)31/h3-17,32H,1-2H3/b4-3+
InChIKeyPJOLZSZKIOIJAY-ONEGZZNKSA-N
MW488.49 g/mol
LogP6.74
Rot. Bonds7

About [4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]phenyl] 5-(2,4-difluorophenyl)-2-hydroxybenzoate

[4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]phenyl] 5-(2,4-difluorophenyl)-2-hydroxybenzoate (PubChem CID 89023111) has the molecular formula C29H22F2O5 and a molecular weight of 488.49 g/mol. Its IUPAC name is [4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]phenyl] 5-(2,4-difluorophenyl)-2-hydroxybenzoate.

Molecular Properties

Compound Name[4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]phenyl] 5-(2,4-difluorophenyl)-2-hydroxybenzoate
PubChem CID89023111
Molecular FormulaC29H22F2O5
Molecular Weight488.49 g/mol
Exact Mass488.14
IUPAC Name[4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]phenyl] 5-(2,4-difluorophenyl)-2-hydroxybenzoate
SMILESCOc1cc(/C=C/c2ccc(OC(=O)c3cc(-c4ccc(F)cc4F)ccc3O)cc2)cc(OC)c1
InChIInChI=1S/C29H22F2O5/c1-34-23-13-19(14-24(17-23)35-2)4-3-18-5-9-22(10-6-18)36-29(33)26-15-20(7-12-28(26)32)25-11-8-21(30)16-27(25)31/h3-17,32H,1-2H3/b4-3+
InChIKeyPJOLZSZKIOIJAY-ONEGZZNKSA-N
XLogP6.74
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.49
LogP ≤ 56.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[5-(2,4-difluorophenyl)-2-hydroxyphenyl]-2,2-dimethylpropan-1-one
CID 58554662
[4-[(E)-2-(3-hydroxy-5-methoxyphenyl)ethenyl]phenyl] 2-acetyloxybenzoate
CID 122185034
[4-[2-(3,5-dimethoxyphenyl)ethenyl]phenyl] carbamate
CID 174666755
[4-[(E)-2-(3-acetyloxy-5-methoxyphenyl)ethenyl]phenyl] acetate
CID 155042421
1-[5-(2,4-difluorophenyl)-2-fluorophenyl]ethanone
CID 175647195
[4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]phenyl] 2,2,3,3,3-pentafluoropropanoate
CID 91744795
2-[5-(2,4-difluorophenyl)-2-hydroxyphenyl]acetic acid
CID 151855786
1,3-dimethoxy-5-[2-(4-methoxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl)ethenyl]benzene
CID 57369399
5-(2,4-difluorophenyl)-2-fluorobenzoic acid
CID 53211194
1-O-[2-[2-acetyl-4-(2,4-difluorophenyl)phenoxy]carbonyl-4-(2,4-difluorophenyl)phenyl] 3-O-[4-(2,4-difluorophenyl)-2-[4-(2,4-difluorophenyl)-2-methoxycarbonylphenoxy]carbonylphenyl] propanedioate
CID 59168437
[3-hydroxy-5-[2-(4-hydroxyphenyl)ethenyl]phenyl] 2-hydroxybenzoate
CID 76698688
[4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]phenyl] 2-aminoacetate;hydrochloride
CID 46190957

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]phenyl] 5-(2,4-difluorophenyl)-2-hydroxybenzoate?
The IUPAC name of [4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]phenyl] 5-(2,4-difluorophenyl)-2-hydroxybenzoate (CID 89023111) is [4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]phenyl] 5-(2,4-difluorophenyl)-2-hydroxybenzoate.
What is the SMILES notation for [4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]phenyl] 5-(2,4-difluorophenyl)-2-hydroxybenzoate?
The canonical SMILES for [4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]phenyl] 5-(2,4-difluorophenyl)-2-hydroxybenzoate is COc1cc(/C=C/c2ccc(OC(=O)c3cc(-c4ccc(F)cc4F)ccc3O)cc2)cc(OC)c1.
What is the InChIKey of [4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]phenyl] 5-(2,4-difluorophenyl)-2-hydroxybenzoate?
The InChIKey is PJOLZSZKIOIJAY-ONEGZZNKSA-N. The full InChI is InChI=1S/C29H22F2O5/c1-34-23-13-19(14-24(17-23)35-2)4-3-18-5-9-22(10-6-18)36-29(33)26-15-20(7-12-28(26)32)25-11-8-21(30)16-27(25)31/h3-17,32H,1-2H3/b4-3+.
What are the key properties of [4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]phenyl] 5-(2,4-difluorophenyl)-2-hydroxybenzoate?
[4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]phenyl] 5-(2,4-difluorophenyl)-2-hydroxybenzoate has a molecular weight of 488.49 g/mol, XLogP of 6.74, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]phenyl] 5-(2,4-difluorophenyl)-2-hydroxybenzoate is sourced from PubChem (CID 89023111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).