2-(4-phenylphenyl)ethyl (E)-3-(4-acetyloxy-3,5-dimethylphenyl)prop-2-enoate

C27H26O4 — CID 118564244

IUPAC2-(4-phenylphenyl)ethyl (E)-3-(4-acetyloxy-3,5-dimethylphenyl)prop-2-enoate
SMILESCC(=O)Oc1c(C)cc(/C=C/C(=O)OCCc2ccc(-c3ccccc3)cc2)cc1C
InChIInChI=1S/C27H26O4/c1-19-17-23(18-20(2)27(19)31-21(3)28)11-14-26(29)30-16-15-22-9-12-25(13-10-22)24-7-5-4-6-8-24/h4-14,17-18H,15-16H2,1-3H3/b14-11+
InChIKeyQDSROTIVHMIYMO-SDNWHVSQSA-N
MW414.50 g/mol
LogP5.69
Rot. Bonds7

About 2-(4-phenylphenyl)ethyl (E)-3-(4-acetyloxy-3,5-dimethylphenyl)prop-2-enoate

2-(4-phenylphenyl)ethyl (E)-3-(4-acetyloxy-3,5-dimethylphenyl)prop-2-enoate (PubChem CID 118564244) has the molecular formula C27H26O4 and a molecular weight of 414.50 g/mol. Its IUPAC name is 2-(4-phenylphenyl)ethyl (E)-3-(4-acetyloxy-3,5-dimethylphenyl)prop-2-enoate.

Molecular Properties

Compound Name2-(4-phenylphenyl)ethyl (E)-3-(4-acetyloxy-3,5-dimethylphenyl)prop-2-enoate
PubChem CID118564244
Molecular FormulaC27H26O4
Molecular Weight414.50 g/mol
Exact Mass414.18
IUPAC Name2-(4-phenylphenyl)ethyl (E)-3-(4-acetyloxy-3,5-dimethylphenyl)prop-2-enoate
SMILESCC(=O)Oc1c(C)cc(/C=C/C(=O)OCCc2ccc(-c3ccccc3)cc2)cc1C
InChIInChI=1S/C27H26O4/c1-19-17-23(18-20(2)27(19)31-21(3)28)11-14-26(29)30-16-15-22-9-12-25(13-10-22)24-7-5-4-6-8-24/h4-14,17-18H,15-16H2,1-3H3/b14-11+
InChIKeyQDSROTIVHMIYMO-SDNWHVSQSA-N
XLogP5.69
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.50
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[2,6-dimethyl-4-[(E)-3-oxo-4-phenylbut-1-enyl]phenyl] acetate
CID 147597388
2-(4-hydroxy-3-methylphenyl)ethyl (Z)-3-phenylprop-2-enoate
CID 165006275
2-phenylethyl (E)-3-naphthalen-2-ylprop-2-enoate
CID 138558211
2-[4-[4-[2-[(E)-3-phenylprop-2-enoyl]oxyethoxy]phenyl]phenyl]ethyl 2-methylprop-2-enoate
CID 102003786
2-acetyloxyethyl 3-phenylprop-2-enoate
CID 137478335
2-phenylethyl (Z)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 92531543
ethyl (E)-3-(3,5-diphenylphenyl)prop-2-enoate
CID 22557638
propyl 3-(3-phenylphenyl)prop-2-enoate
CID 135124125
2-azulen-6-ylethyl acetate
CID 593065
3-phenylpropyl (E)-3-(4-methylphenyl)prop-2-enoate
CID 6234129
2-(3,4-dimethoxyphenyl)ethyl (E)-3-phenylprop-2-enoate
CID 155112210
2-phenylethyl 3-(3,5-dimethoxy-4-propan-2-ylphenyl)prop-2-enoate
CID 75164827

Frequently Asked Questions

What is the IUPAC name of 2-(4-phenylphenyl)ethyl (E)-3-(4-acetyloxy-3,5-dimethylphenyl)prop-2-enoate?
The IUPAC name of 2-(4-phenylphenyl)ethyl (E)-3-(4-acetyloxy-3,5-dimethylphenyl)prop-2-enoate (CID 118564244) is 2-(4-phenylphenyl)ethyl (E)-3-(4-acetyloxy-3,5-dimethylphenyl)prop-2-enoate.
What is the SMILES notation for 2-(4-phenylphenyl)ethyl (E)-3-(4-acetyloxy-3,5-dimethylphenyl)prop-2-enoate?
The canonical SMILES for 2-(4-phenylphenyl)ethyl (E)-3-(4-acetyloxy-3,5-dimethylphenyl)prop-2-enoate is CC(=O)Oc1c(C)cc(/C=C/C(=O)OCCc2ccc(-c3ccccc3)cc2)cc1C.
What is the InChIKey of 2-(4-phenylphenyl)ethyl (E)-3-(4-acetyloxy-3,5-dimethylphenyl)prop-2-enoate?
The InChIKey is QDSROTIVHMIYMO-SDNWHVSQSA-N. The full InChI is InChI=1S/C27H26O4/c1-19-17-23(18-20(2)27(19)31-21(3)28)11-14-26(29)30-16-15-22-9-12-25(13-10-22)24-7-5-4-6-8-24/h4-14,17-18H,15-16H2,1-3H3/b14-11+.
What are the key properties of 2-(4-phenylphenyl)ethyl (E)-3-(4-acetyloxy-3,5-dimethylphenyl)prop-2-enoate?
2-(4-phenylphenyl)ethyl (E)-3-(4-acetyloxy-3,5-dimethylphenyl)prop-2-enoate has a molecular weight of 414.50 g/mol, XLogP of 5.69, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-phenylphenyl)ethyl (E)-3-(4-acetyloxy-3,5-dimethylphenyl)prop-2-enoate is sourced from PubChem (CID 118564244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).