[4-(4-methylphenyl)phenyl] (E)-3-[3-methoxy-4-(3-methylbutoxy)phenyl]prop-2-enoate

C28H30O4 — CID 19221671

IUPAC[4-(4-methylphenyl)phenyl] (E)-3-[3-methoxy-4-(3-methylbutoxy)phenyl]prop-2-enoate
SMILESCOc1cc(/C=C/C(=O)Oc2ccc(-c3ccc(C)cc3)cc2)ccc1OCCC(C)C
InChIInChI=1S/C28H30O4/c1-20(2)17-18-31-26-15-7-22(19-27(26)30-4)8-16-28(29)32-25-13-11-24(12-14-25)23-9-5-21(3)6-10-23/h5-16,19-20H,17-18H2,1-4H3/b16-8+
InChIKeyHOVGLEBNGYOQPL-LZYBPNLTSA-N
MW430.54 g/mol
LogP6.71
Rot. Bonds9

About [4-(4-methylphenyl)phenyl] (E)-3-[3-methoxy-4-(3-methylbutoxy)phenyl]prop-2-enoate

[4-(4-methylphenyl)phenyl] (E)-3-[3-methoxy-4-(3-methylbutoxy)phenyl]prop-2-enoate (PubChem CID 19221671) has the molecular formula C28H30O4 and a molecular weight of 430.54 g/mol. Its IUPAC name is [4-(4-methylphenyl)phenyl] (E)-3-[3-methoxy-4-(3-methylbutoxy)phenyl]prop-2-enoate.

Molecular Properties

Compound Name[4-(4-methylphenyl)phenyl] (E)-3-[3-methoxy-4-(3-methylbutoxy)phenyl]prop-2-enoate
PubChem CID19221671
Molecular FormulaC28H30O4
Molecular Weight430.54 g/mol
Exact Mass430.21
IUPAC Name[4-(4-methylphenyl)phenyl] (E)-3-[3-methoxy-4-(3-methylbutoxy)phenyl]prop-2-enoate
SMILESCOc1cc(/C=C/C(=O)Oc2ccc(-c3ccc(C)cc3)cc2)ccc1OCCC(C)C
InChIInChI=1S/C28H30O4/c1-20(2)17-18-31-26-15-7-22(19-27(26)30-4)8-16-28(29)32-25-13-11-24(12-14-25)23-9-5-21(3)6-10-23/h5-16,19-20H,17-18H2,1-4H3/b16-8+
InChIKeyHOVGLEBNGYOQPL-LZYBPNLTSA-N
XLogP6.71
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.54
LogP ≤ 56.71
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-bromophenyl) (E)-3-[3-methoxy-4-(3-methylbutoxy)phenyl]prop-2-enoate
CID 19221660
(4-acetylphenyl) (E)-3-[3-methoxy-4-(3-methylbutoxy)phenyl]prop-2-enoate
CID 19221683
(2-bromo-4-methylphenyl) (E)-3-[3-methoxy-4-(3-methylbutoxy)phenyl]prop-2-enoate
CID 19221662
(4-methylphenyl) 3-(3,4-diethoxyphenyl)prop-2-enoate
CID 732918
(4-butoxyphenyl) 3-(4-hexoxy-3-methoxyphenyl)prop-2-enoate
CID 91554965
(4-methoxyphenyl) (E)-3-(4-hexoxy-3-methoxyphenyl)prop-2-enoate
CID 19184908
(E)-N-tert-butyl-3-[3-methoxy-4-(3-methylbutoxy)phenyl]prop-2-enamide
CID 19201281
(4-tert-butylphenyl) (E)-3-(3-methoxy-4-propoxyphenyl)prop-2-enoate
CID 19173379
(4-methoxyphenyl) (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate
CID 18280499
(4-methoxyphenyl) 3-(3,4-diethoxyphenyl)prop-2-enoate
CID 732910
ethyl (E)-3-[4-(3-hydroxyhexoxy)-3-methoxyphenyl]prop-2-enoate
CID 11450118
(E)-N-cyclohexyl-3-[3-methoxy-4-(3-methylbutoxy)phenyl]prop-2-enamide
CID 19201331

Frequently Asked Questions

What is the IUPAC name of [4-(4-methylphenyl)phenyl] (E)-3-[3-methoxy-4-(3-methylbutoxy)phenyl]prop-2-enoate?
The IUPAC name of [4-(4-methylphenyl)phenyl] (E)-3-[3-methoxy-4-(3-methylbutoxy)phenyl]prop-2-enoate (CID 19221671) is [4-(4-methylphenyl)phenyl] (E)-3-[3-methoxy-4-(3-methylbutoxy)phenyl]prop-2-enoate.
What is the SMILES notation for [4-(4-methylphenyl)phenyl] (E)-3-[3-methoxy-4-(3-methylbutoxy)phenyl]prop-2-enoate?
The canonical SMILES for [4-(4-methylphenyl)phenyl] (E)-3-[3-methoxy-4-(3-methylbutoxy)phenyl]prop-2-enoate is COc1cc(/C=C/C(=O)Oc2ccc(-c3ccc(C)cc3)cc2)ccc1OCCC(C)C.
What is the InChIKey of [4-(4-methylphenyl)phenyl] (E)-3-[3-methoxy-4-(3-methylbutoxy)phenyl]prop-2-enoate?
The InChIKey is HOVGLEBNGYOQPL-LZYBPNLTSA-N. The full InChI is InChI=1S/C28H30O4/c1-20(2)17-18-31-26-15-7-22(19-27(26)30-4)8-16-28(29)32-25-13-11-24(12-14-25)23-9-5-21(3)6-10-23/h5-16,19-20H,17-18H2,1-4H3/b16-8+.
What are the key properties of [4-(4-methylphenyl)phenyl] (E)-3-[3-methoxy-4-(3-methylbutoxy)phenyl]prop-2-enoate?
[4-(4-methylphenyl)phenyl] (E)-3-[3-methoxy-4-(3-methylbutoxy)phenyl]prop-2-enoate has a molecular weight of 430.54 g/mol, XLogP of 6.71, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-methylphenyl)phenyl] (E)-3-[3-methoxy-4-(3-methylbutoxy)phenyl]prop-2-enoate is sourced from PubChem (CID 19221671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).