[2-methoxy-4-[(E)-2-phenylethenyl]phenyl] 2-(4-tert-butylphenoxy)acetate

C27H28O4 — CID 19171208

IUPAC[2-methoxy-4-[(E)-2-phenylethenyl]phenyl] 2-(4-tert-butylphenoxy)acetate
SMILESCOc1cc(/C=C/c2ccccc2)ccc1OC(=O)COc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C27H28O4/c1-27(2,3)22-13-15-23(16-14-22)30-19-26(28)31-24-17-12-21(18-25(24)29-4)11-10-20-8-6-5-7-9-20/h5-18H,19H2,1-4H3/b11-10+
InChIKeyVSJPVYQQXZELJI-ZHACJKMWSA-N
MW416.52 g/mol
LogP6.15
Rot. Bonds7

About [2-methoxy-4-[(E)-2-phenylethenyl]phenyl] 2-(4-tert-butylphenoxy)acetate

[2-methoxy-4-[(E)-2-phenylethenyl]phenyl] 2-(4-tert-butylphenoxy)acetate (PubChem CID 19171208) has the molecular formula C27H28O4 and a molecular weight of 416.52 g/mol. Its IUPAC name is [2-methoxy-4-[(E)-2-phenylethenyl]phenyl] 2-(4-tert-butylphenoxy)acetate.

Molecular Properties

Compound Name[2-methoxy-4-[(E)-2-phenylethenyl]phenyl] 2-(4-tert-butylphenoxy)acetate
PubChem CID19171208
Molecular FormulaC27H28O4
Molecular Weight416.52 g/mol
Exact Mass416.20
IUPAC Name[2-methoxy-4-[(E)-2-phenylethenyl]phenyl] 2-(4-tert-butylphenoxy)acetate
SMILESCOc1cc(/C=C/c2ccccc2)ccc1OC(=O)COc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C27H28O4/c1-27(2,3)22-13-15-23(16-14-22)30-19-26(28)31-24-17-12-21(18-25(24)29-4)11-10-20-8-6-5-7-9-20/h5-18H,19H2,1-4H3/b11-10+
InChIKeyVSJPVYQQXZELJI-ZHACJKMWSA-N
XLogP6.15
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.52
LogP ≤ 56.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-methoxy-4-[(E)-2-phenylethenyl]phenyl] 2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetate
CID 19171210
[2-methoxy-4-(2-phenylethenyl)phenyl] 2-(4-propan-2-ylphenoxy)acetate
CID 5202902
[2-methoxy-4-[(E)-2-phenylethenyl]phenyl] 2-(4-chloro-3-methylphenoxy)acetate
CID 19171202
[2-methoxy-4-(2-phenylethenyl)phenyl] 2-(2-methylphenoxy)acetate
CID 23996757
[2-methoxy-4-[(E)-2-naphthalen-1-ylethenyl]phenyl] 2-(4-phenylphenoxy)acetate
CID 19171263
ethyl (E)-2-cyano-3-[3-methoxy-4-[2-[4-(2-phenylpropan-2-yl)phenoxy]acetyl]oxyphenyl]prop-2-enoate
CID 19179379
(4-formyl-2-methoxyphenyl) 2-(4-chlorophenoxy)acetate
CID 39199766
[4-[(1,3-dioxoinden-2-ylidene)methyl]-2-methoxyphenyl] 2-[4-(4-methylphenyl)phenoxy]acetate
CID 19167157
(4-cyano-2-methoxyphenyl) 2-phenoxyacetate
CID 2715586
(2-methoxy-4-prop-2-enylphenyl) 2-phenoxyacetate
CID 137496757
(4-tert-butylphenyl) (E)-3-(3-methoxy-4-propoxyphenyl)prop-2-enoate
CID 19173379
[2-methoxy-4-[(E)-2-naphthalen-1-ylethenyl]phenyl] 2-(4-chloro-3,5-dimethylphenoxy)acetate
CID 19171250

Frequently Asked Questions

What is the IUPAC name of [2-methoxy-4-[(E)-2-phenylethenyl]phenyl] 2-(4-tert-butylphenoxy)acetate?
The IUPAC name of [2-methoxy-4-[(E)-2-phenylethenyl]phenyl] 2-(4-tert-butylphenoxy)acetate (CID 19171208) is [2-methoxy-4-[(E)-2-phenylethenyl]phenyl] 2-(4-tert-butylphenoxy)acetate.
What is the SMILES notation for [2-methoxy-4-[(E)-2-phenylethenyl]phenyl] 2-(4-tert-butylphenoxy)acetate?
The canonical SMILES for [2-methoxy-4-[(E)-2-phenylethenyl]phenyl] 2-(4-tert-butylphenoxy)acetate is COc1cc(/C=C/c2ccccc2)ccc1OC(=O)COc1ccc(C(C)(C)C)cc1.
What is the InChIKey of [2-methoxy-4-[(E)-2-phenylethenyl]phenyl] 2-(4-tert-butylphenoxy)acetate?
The InChIKey is VSJPVYQQXZELJI-ZHACJKMWSA-N. The full InChI is InChI=1S/C27H28O4/c1-27(2,3)22-13-15-23(16-14-22)30-19-26(28)31-24-17-12-21(18-25(24)29-4)11-10-20-8-6-5-7-9-20/h5-18H,19H2,1-4H3/b11-10+.
What are the key properties of [2-methoxy-4-[(E)-2-phenylethenyl]phenyl] 2-(4-tert-butylphenoxy)acetate?
[2-methoxy-4-[(E)-2-phenylethenyl]phenyl] 2-(4-tert-butylphenoxy)acetate has a molecular weight of 416.52 g/mol, XLogP of 6.15, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methoxy-4-[(E)-2-phenylethenyl]phenyl] 2-(4-tert-butylphenoxy)acetate is sourced from PubChem (CID 19171208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).