(3,5-dimethylphenyl) (E)-3-(4-butoxy-3-ethoxyphenyl)prop-2-enoate

C23H28O4 — CID 2071669

IUPAC(3,5-dimethylphenyl) (E)-3-(4-butoxy-3-ethoxyphenyl)prop-2-enoate
SMILESCCCCOc1ccc(/C=C/C(=O)Oc2cc(C)cc(C)c2)cc1OCC
InChIInChI=1S/C23H28O4/c1-5-7-12-26-21-10-8-19(16-22(21)25-6-2)9-11-23(24)27-20-14-17(3)13-18(4)15-20/h8-11,13-16H,5-7,12H2,1-4H3/b11-9+
InChIKeyVTNXIVHKIZLQCU-PKNBQFBNSA-N
MW368.47 g/mol
LogP5.50
Rot. Bonds9

About (3,5-dimethylphenyl) (E)-3-(4-butoxy-3-ethoxyphenyl)prop-2-enoate

(3,5-dimethylphenyl) (E)-3-(4-butoxy-3-ethoxyphenyl)prop-2-enoate (PubChem CID 2071669) has the molecular formula C23H28O4 and a molecular weight of 368.47 g/mol. Its IUPAC name is (3,5-dimethylphenyl) (E)-3-(4-butoxy-3-ethoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name(3,5-dimethylphenyl) (E)-3-(4-butoxy-3-ethoxyphenyl)prop-2-enoate
PubChem CID2071669
Molecular FormulaC23H28O4
Molecular Weight368.47 g/mol
Exact Mass368.20
IUPAC Name(3,5-dimethylphenyl) (E)-3-(4-butoxy-3-ethoxyphenyl)prop-2-enoate
SMILESCCCCOc1ccc(/C=C/C(=O)Oc2cc(C)cc(C)c2)cc1OCC
InChIInChI=1S/C23H28O4/c1-5-7-12-26-21-10-8-19(16-22(21)25-6-2)9-11-23(24)27-20-14-17(3)13-18(4)15-20/h8-11,13-16H,5-7,12H2,1-4H3/b11-9+
InChIKeyVTNXIVHKIZLQCU-PKNBQFBNSA-N
XLogP5.50
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.47
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4-methylphenyl) 3-(3,4-diethoxyphenyl)prop-2-enoate
CID 732918
(4-nitrophenyl) (E)-3-(4-butoxy-3-ethoxyphenyl)prop-2-enoate
CID 2071705
3-(4-butoxy-3-ethoxyphenyl)prop-2-enoic acid
CID 3838298
(4-methoxyphenyl) 3-(3,4-diethoxyphenyl)prop-2-enoate
CID 732910
(E)-3-(3-ethoxy-4-pentoxyphenyl)prop-2-enoic acid
CID 9149606
(4-methoxyphenyl) (E)-3-(4-hexoxy-3-methoxyphenyl)prop-2-enoate
CID 19184908
(4-butoxyphenyl) 3-(4-hexoxy-3-methoxyphenyl)prop-2-enoate
CID 91554965
[2-oxo-2-(propan-2-ylamino)ethyl] (E)-3-(4-butoxy-3-ethoxyphenyl)prop-2-enoate
CID 7904289
ethyl 3-(4-hexoxy-3-methoxyphenyl)prop-2-enoate
CID 131846335
hexyl 3-(3-ethoxy-4-methoxyphenyl)prop-2-enoate
CID 91155822
ethyl (E)-3-[3,4-bis(2-fluoroethoxy)phenyl]prop-2-enoate
CID 134093301
(E)-3-(4-butoxy-3-methoxyphenyl)prop-2-enoyl chloride
CID 21322652

Frequently Asked Questions

What is the IUPAC name of (3,5-dimethylphenyl) (E)-3-(4-butoxy-3-ethoxyphenyl)prop-2-enoate?
The IUPAC name of (3,5-dimethylphenyl) (E)-3-(4-butoxy-3-ethoxyphenyl)prop-2-enoate (CID 2071669) is (3,5-dimethylphenyl) (E)-3-(4-butoxy-3-ethoxyphenyl)prop-2-enoate.
What is the SMILES notation for (3,5-dimethylphenyl) (E)-3-(4-butoxy-3-ethoxyphenyl)prop-2-enoate?
The canonical SMILES for (3,5-dimethylphenyl) (E)-3-(4-butoxy-3-ethoxyphenyl)prop-2-enoate is CCCCOc1ccc(/C=C/C(=O)Oc2cc(C)cc(C)c2)cc1OCC.
What is the InChIKey of (3,5-dimethylphenyl) (E)-3-(4-butoxy-3-ethoxyphenyl)prop-2-enoate?
The InChIKey is VTNXIVHKIZLQCU-PKNBQFBNSA-N. The full InChI is InChI=1S/C23H28O4/c1-5-7-12-26-21-10-8-19(16-22(21)25-6-2)9-11-23(24)27-20-14-17(3)13-18(4)15-20/h8-11,13-16H,5-7,12H2,1-4H3/b11-9+.
What are the key properties of (3,5-dimethylphenyl) (E)-3-(4-butoxy-3-ethoxyphenyl)prop-2-enoate?
(3,5-dimethylphenyl) (E)-3-(4-butoxy-3-ethoxyphenyl)prop-2-enoate has a molecular weight of 368.47 g/mol, XLogP of 5.50, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dimethylphenyl) (E)-3-(4-butoxy-3-ethoxyphenyl)prop-2-enoate is sourced from PubChem (CID 2071669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).