(4-tert-butylphenyl) (E)-3-(3-methoxy-4-propoxyphenyl)prop-2-enoate

C23H28O4 — CID 19173379

IUPAC(4-tert-butylphenyl) (E)-3-(3-methoxy-4-propoxyphenyl)prop-2-enoate
SMILESCCCOc1ccc(/C=C/C(=O)Oc2ccc(C(C)(C)C)cc2)cc1OC
InChIInChI=1S/C23H28O4/c1-6-15-26-20-13-7-17(16-21(20)25-5)8-14-22(24)27-19-11-9-18(10-12-19)23(2,3)4/h7-14,16H,6,15H2,1-5H3/b14-8+
InChIKeyXWHACBGGKDBPHE-RIYZIHGNSA-N
MW368.47 g/mol
LogP5.40
Rot. Bonds7

About (4-tert-butylphenyl) (E)-3-(3-methoxy-4-propoxyphenyl)prop-2-enoate

(4-tert-butylphenyl) (E)-3-(3-methoxy-4-propoxyphenyl)prop-2-enoate (PubChem CID 19173379) has the molecular formula C23H28O4 and a molecular weight of 368.47 g/mol. Its IUPAC name is (4-tert-butylphenyl) (E)-3-(3-methoxy-4-propoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name(4-tert-butylphenyl) (E)-3-(3-methoxy-4-propoxyphenyl)prop-2-enoate
PubChem CID19173379
Molecular FormulaC23H28O4
Molecular Weight368.47 g/mol
Exact Mass368.20
IUPAC Name(4-tert-butylphenyl) (E)-3-(3-methoxy-4-propoxyphenyl)prop-2-enoate
SMILESCCCOc1ccc(/C=C/C(=O)Oc2ccc(C(C)(C)C)cc2)cc1OC
InChIInChI=1S/C23H28O4/c1-6-15-26-20-13-7-17(16-21(20)25-5)8-14-22(24)27-19-11-9-18(10-12-19)23(2,3)4/h7-14,16H,6,15H2,1-5H3/b14-8+
InChIKeyXWHACBGGKDBPHE-RIYZIHGNSA-N
XLogP5.40
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.47
LogP ≤ 55.40
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-methoxyphenyl) (E)-3-(4-hexoxy-3-methoxyphenyl)prop-2-enoate
CID 19184908
(4-butoxyphenyl) 3-(4-hexoxy-3-methoxyphenyl)prop-2-enoate
CID 91554965
[4-[(4-chlorophenyl)carbamoyl]phenyl] (E)-3-(3-methoxy-4-propoxyphenyl)prop-2-enoate
CID 19185014
[4-(1,3-dioxoisoindol-2-yl)phenyl] (E)-3-(3-methoxy-4-propoxyphenyl)prop-2-enoate
CID 19185021
(4-propylphenyl) (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 19184864
(4-tert-butylphenyl) (E)-3-(2-propoxyphenyl)prop-2-enoate
CID 19207685
[4-[(Z)-2-cyanoethenyl]-2-methoxyphenyl] (E)-3-(4-propoxyphenyl)prop-2-enoate
CID 19226980
(4-methoxyphenyl) 3-(3,4-diethoxyphenyl)prop-2-enoate
CID 732910
(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
(2,4-ditert-butylphenyl) (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 6240142
[4-(4-methylphenyl)phenyl] (E)-3-[3-methoxy-4-(3-methylbutoxy)phenyl]prop-2-enoate
CID 19221671

Frequently Asked Questions

What is the IUPAC name of (4-tert-butylphenyl) (E)-3-(3-methoxy-4-propoxyphenyl)prop-2-enoate?
The IUPAC name of (4-tert-butylphenyl) (E)-3-(3-methoxy-4-propoxyphenyl)prop-2-enoate (CID 19173379) is (4-tert-butylphenyl) (E)-3-(3-methoxy-4-propoxyphenyl)prop-2-enoate.
What is the SMILES notation for (4-tert-butylphenyl) (E)-3-(3-methoxy-4-propoxyphenyl)prop-2-enoate?
The canonical SMILES for (4-tert-butylphenyl) (E)-3-(3-methoxy-4-propoxyphenyl)prop-2-enoate is CCCOc1ccc(/C=C/C(=O)Oc2ccc(C(C)(C)C)cc2)cc1OC.
What is the InChIKey of (4-tert-butylphenyl) (E)-3-(3-methoxy-4-propoxyphenyl)prop-2-enoate?
The InChIKey is XWHACBGGKDBPHE-RIYZIHGNSA-N. The full InChI is InChI=1S/C23H28O4/c1-6-15-26-20-13-7-17(16-21(20)25-5)8-14-22(24)27-19-11-9-18(10-12-19)23(2,3)4/h7-14,16H,6,15H2,1-5H3/b14-8+.
What are the key properties of (4-tert-butylphenyl) (E)-3-(3-methoxy-4-propoxyphenyl)prop-2-enoate?
(4-tert-butylphenyl) (E)-3-(3-methoxy-4-propoxyphenyl)prop-2-enoate has a molecular weight of 368.47 g/mol, XLogP of 5.40, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-tert-butylphenyl) (E)-3-(3-methoxy-4-propoxyphenyl)prop-2-enoate is sourced from PubChem (CID 19173379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).