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

C22H26O3 — CID 19207685

IUPAC(4-tert-butylphenyl) (E)-3-(2-propoxyphenyl)prop-2-enoate
SMILESCCCOc1ccccc1/C=C/C(=O)Oc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C22H26O3/c1-5-16-24-20-9-7-6-8-17(20)10-15-21(23)25-19-13-11-18(12-14-19)22(2,3)4/h6-15H,5,16H2,1-4H3/b15-10+
InChIKeyRQFRWQKBDCGTLT-XNTDXEJSSA-N
MW338.45 g/mol
LogP5.39
Rot. Bonds6

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

(4-tert-butylphenyl) (E)-3-(2-propoxyphenyl)prop-2-enoate (PubChem CID 19207685) has the molecular formula C22H26O3 and a molecular weight of 338.45 g/mol. Its IUPAC name is (4-tert-butylphenyl) (E)-3-(2-propoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name(4-tert-butylphenyl) (E)-3-(2-propoxyphenyl)prop-2-enoate
PubChem CID19207685
Molecular FormulaC22H26O3
Molecular Weight338.45 g/mol
Exact Mass338.19
IUPAC Name(4-tert-butylphenyl) (E)-3-(2-propoxyphenyl)prop-2-enoate
SMILESCCCOc1ccccc1/C=C/C(=O)Oc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C22H26O3/c1-5-16-24-20-9-7-6-8-17(20)10-15-21(23)25-19-13-11-18(12-14-19)22(2,3)4/h6-15H,5,16H2,1-4H3/b15-10+
InChIKeyRQFRWQKBDCGTLT-XNTDXEJSSA-N
XLogP5.39
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.45
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-(2-propoxyphenyl)prop-2-enoate
CID 19207692
(4-acetylphenyl) (E)-3-(2-propoxyphenyl)prop-2-enoate
CID 19207715
[4-(4-methylphenyl)phenyl] (E)-3-(2-propoxyphenyl)prop-2-enoate
CID 19207703
benzyl 4-[(E)-3-(2-propoxyphenyl)prop-2-enoyl]oxybenzoate
CID 19207710
(4-methylphenyl) (E)-3-(2-ethoxyphenyl)prop-2-enoate
CID 19207618
(4-tert-butylphenyl) (E)-3-(3-methoxy-4-propoxyphenyl)prop-2-enoate
CID 19173379
(4-tert-butylphenyl) (E)-2-cyano-3-(2-propoxyphenyl)prop-2-enoate
CID 19206816
propan-2-yl (E)-3-(2-propoxyphenyl)prop-2-enoate
CID 102534792
[4-[(2,4-dimethylphenyl)carbamoyl]phenyl] (E)-3-(2-propoxyphenyl)prop-2-enoate
CID 19207721
(4-acetylphenyl) (E)-3-(2-ethoxyphenyl)prop-2-enoate
CID 8764069
(E)-3-(2-propoxyphenyl)prop-2-enamide
CID 82040605
ethyl (E)-3-(2-butoxyphenyl)prop-2-enoate
CID 102534694

Frequently Asked Questions

What is the IUPAC name of (4-tert-butylphenyl) (E)-3-(2-propoxyphenyl)prop-2-enoate?
The IUPAC name of (4-tert-butylphenyl) (E)-3-(2-propoxyphenyl)prop-2-enoate (CID 19207685) is (4-tert-butylphenyl) (E)-3-(2-propoxyphenyl)prop-2-enoate.
What is the SMILES notation for (4-tert-butylphenyl) (E)-3-(2-propoxyphenyl)prop-2-enoate?
The canonical SMILES for (4-tert-butylphenyl) (E)-3-(2-propoxyphenyl)prop-2-enoate is CCCOc1ccccc1/C=C/C(=O)Oc1ccc(C(C)(C)C)cc1.
What is the InChIKey of (4-tert-butylphenyl) (E)-3-(2-propoxyphenyl)prop-2-enoate?
The InChIKey is RQFRWQKBDCGTLT-XNTDXEJSSA-N. The full InChI is InChI=1S/C22H26O3/c1-5-16-24-20-9-7-6-8-17(20)10-15-21(23)25-19-13-11-18(12-14-19)22(2,3)4/h6-15H,5,16H2,1-4H3/b15-10+.
What are the key properties of (4-tert-butylphenyl) (E)-3-(2-propoxyphenyl)prop-2-enoate?
(4-tert-butylphenyl) (E)-3-(2-propoxyphenyl)prop-2-enoate has a molecular weight of 338.45 g/mol, XLogP of 5.39, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-tert-butylphenyl) (E)-3-(2-propoxyphenyl)prop-2-enoate is sourced from PubChem (CID 19207685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).