[4-(2-methoxy-2-oxoethyl)phenyl] (E)-3-(4-propan-2-ylphenyl)prop-2-enoate

C21H22O4 — CID 16551418

IUPAC[4-(2-methoxy-2-oxoethyl)phenyl] (E)-3-(4-propan-2-ylphenyl)prop-2-enoate
SMILESCOC(=O)Cc1ccc(OC(=O)/C=C/c2ccc(C(C)C)cc2)cc1
InChIInChI=1S/C21H22O4/c1-15(2)18-9-4-16(5-10-18)8-13-20(22)25-19-11-6-17(7-12-19)14-21(23)24-3/h4-13,15H,14H2,1-3H3/b13-8+
InChIKeyHPYCDNXJAPVOAK-MDWZMJQESA-N
MW338.40 g/mol
LogP4.14
Rot. Bonds6

About [4-(2-methoxy-2-oxoethyl)phenyl] (E)-3-(4-propan-2-ylphenyl)prop-2-enoate

[4-(2-methoxy-2-oxoethyl)phenyl] (E)-3-(4-propan-2-ylphenyl)prop-2-enoate (PubChem CID 16551418) has the molecular formula C21H22O4 and a molecular weight of 338.40 g/mol. Its IUPAC name is [4-(2-methoxy-2-oxoethyl)phenyl] (E)-3-(4-propan-2-ylphenyl)prop-2-enoate.

Molecular Properties

Compound Name[4-(2-methoxy-2-oxoethyl)phenyl] (E)-3-(4-propan-2-ylphenyl)prop-2-enoate
PubChem CID16551418
Molecular FormulaC21H22O4
Molecular Weight338.40 g/mol
Exact Mass338.15
IUPAC Name[4-(2-methoxy-2-oxoethyl)phenyl] (E)-3-(4-propan-2-ylphenyl)prop-2-enoate
SMILESCOC(=O)Cc1ccc(OC(=O)/C=C/c2ccc(C(C)C)cc2)cc1
InChIInChI=1S/C21H22O4/c1-15(2)18-9-4-16(5-10-18)8-13-20(22)25-19-11-6-17(7-12-19)14-21(23)24-3/h4-13,15H,14H2,1-3H3/b13-8+
InChIKeyHPYCDNXJAPVOAK-MDWZMJQESA-N
XLogP4.14
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.40
LogP ≤ 54.14
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

(4-acetylphenyl) (E)-3-(4-propan-2-ylphenyl)prop-2-enoate
CID 19181737
N-[(4-methoxyphenyl)methyl]-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 897847
5,6,7,8-tetrahydronaphthalen-2-yl (E)-3-(4-propan-2-ylphenyl)prop-2-enoate
CID 110493699
(4-propan-2-ylphenyl) (E)-3-(3,4-diacetyloxyphenyl)prop-2-enoate
CID 161158974
[4-[(4-chlorophenyl)carbamoyl]phenyl] (E)-3-(4-propan-2-ylphenyl)prop-2-enoate
CID 19181742
(4-methoxyphenyl) (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 774853
(4-propan-2-ylphenyl) 2-phenylacetate
CID 917902
propan-2-yl 3-(4-propan-2-ylphenyl)prop-2-enoate
CID 67541560
[4-(1,3,4-oxadiazol-2-yl)phenyl] (E)-3-(4-propan-2-ylphenyl)prop-2-enoate
CID 16551636
phenyl 2-[4-(4-propan-2-ylphenoxy)phenyl]acetate
CID 158472100
(4-aminophenyl) (E)-3-[4-(aminomethyl)phenyl]prop-2-enoate
CID 174578586
(4-propan-2-ylphenyl) (Z)-4-amino-4-oxobut-2-enoate
CID 67832284

Frequently Asked Questions

What is the IUPAC name of [4-(2-methoxy-2-oxoethyl)phenyl] (E)-3-(4-propan-2-ylphenyl)prop-2-enoate?
The IUPAC name of [4-(2-methoxy-2-oxoethyl)phenyl] (E)-3-(4-propan-2-ylphenyl)prop-2-enoate (CID 16551418) is [4-(2-methoxy-2-oxoethyl)phenyl] (E)-3-(4-propan-2-ylphenyl)prop-2-enoate.
What is the SMILES notation for [4-(2-methoxy-2-oxoethyl)phenyl] (E)-3-(4-propan-2-ylphenyl)prop-2-enoate?
The canonical SMILES for [4-(2-methoxy-2-oxoethyl)phenyl] (E)-3-(4-propan-2-ylphenyl)prop-2-enoate is COC(=O)Cc1ccc(OC(=O)/C=C/c2ccc(C(C)C)cc2)cc1.
What is the InChIKey of [4-(2-methoxy-2-oxoethyl)phenyl] (E)-3-(4-propan-2-ylphenyl)prop-2-enoate?
The InChIKey is HPYCDNXJAPVOAK-MDWZMJQESA-N. The full InChI is InChI=1S/C21H22O4/c1-15(2)18-9-4-16(5-10-18)8-13-20(22)25-19-11-6-17(7-12-19)14-21(23)24-3/h4-13,15H,14H2,1-3H3/b13-8+.
What are the key properties of [4-(2-methoxy-2-oxoethyl)phenyl] (E)-3-(4-propan-2-ylphenyl)prop-2-enoate?
[4-(2-methoxy-2-oxoethyl)phenyl] (E)-3-(4-propan-2-ylphenyl)prop-2-enoate has a molecular weight of 338.40 g/mol, XLogP of 4.14, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-methoxy-2-oxoethyl)phenyl] (E)-3-(4-propan-2-ylphenyl)prop-2-enoate is sourced from PubChem (CID 16551418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).