[3-[(E)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]phenyl] 4-tert-butylbenzoate

C26H23ClO3 — CID 6267434

IUPAC[3-[(E)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]phenyl] 4-tert-butylbenzoate
SMILESCC(C)(C)c1ccc(C(=O)Oc2cccc(/C=C/C(=O)c3ccc(Cl)cc3)c2)cc1
InChIInChI=1S/C26H23ClO3/c1-26(2,3)21-12-8-20(9-13-21)25(29)30-23-6-4-5-18(17-23)7-16-24(28)19-10-14-22(27)15-11-19/h4-17H,1-3H3/b16-7+
InChIKeyRPJXQODUYICJTA-FRKPEAEDSA-N
MW418.92 g/mol
LogP6.75
Rot. Bonds5

About [3-[(E)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]phenyl] 4-tert-butylbenzoate

[3-[(E)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]phenyl] 4-tert-butylbenzoate (PubChem CID 6267434) has the molecular formula C26H23ClO3 and a molecular weight of 418.92 g/mol. Its IUPAC name is [3-[(E)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]phenyl] 4-tert-butylbenzoate.

Molecular Properties

Compound Name[3-[(E)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]phenyl] 4-tert-butylbenzoate
PubChem CID6267434
Molecular FormulaC26H23ClO3
Molecular Weight418.92 g/mol
Exact Mass418.13
IUPAC Name[3-[(E)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]phenyl] 4-tert-butylbenzoate
SMILESCC(C)(C)c1ccc(C(=O)Oc2cccc(/C=C/C(=O)c3ccc(Cl)cc3)c2)cc1
InChIInChI=1S/C26H23ClO3/c1-26(2,3)21-12-8-20(9-13-21)25(29)30-23-6-4-5-18(17-23)7-16-24(28)19-10-14-22(27)15-11-19/h4-17H,1-3H3/b16-7+
InChIKeyRPJXQODUYICJTA-FRKPEAEDSA-N
XLogP6.75
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.92
LogP ≤ 56.75
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

[3-[3-(4-methoxyphenyl)-3-oxoprop-1-enyl]phenyl] 4-chlorobenzoate
CID 3509938
[3-[3-(4-chlorophenyl)-3-oxoprop-1-enyl]phenyl] 2-methoxybenzoate
CID 3509711
[3-[(E)-3-(2,4-dimethoxyphenyl)-3-oxoprop-1-enyl]phenyl] 4-tert-butylbenzoate
CID 6124665
[3-[(E)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]phenyl] 2-bromobenzoate
CID 6124621
[3-(3-oxo-3-phenylprop-1-enyl)phenyl] 4-methoxybenzoate
CID 5088437
[4-[3-(3-methoxyphenyl)prop-2-enoyl]phenyl] 4-methoxybenzoate
CID 3494985
[3-[(E)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]phenyl] 4-methylbenzoate
CID 6267234
[3-(3-oxo-3-phenylprop-1-enyl)phenyl] 4-fluorobenzoate
CID 5087937
[3-[3-(4-methylphenyl)-3-oxoprop-1-enyl]phenyl] 2-chlorobenzoate
CID 3475922
(4-tert-butylphenyl) 4-chlorobenzoate
CID 587391
[3-(3-oxo-3-phenylprop-1-enyl)phenyl] 2-chlorobenzoate
CID 5088603
(E)-3-(3-chlorophenyl)-1-(4-chlorophenyl)prop-2-en-1-one
CID 5377001

Frequently Asked Questions

What is the IUPAC name of [3-[(E)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]phenyl] 4-tert-butylbenzoate?
The IUPAC name of [3-[(E)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]phenyl] 4-tert-butylbenzoate (CID 6267434) is [3-[(E)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]phenyl] 4-tert-butylbenzoate.
What is the SMILES notation for [3-[(E)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]phenyl] 4-tert-butylbenzoate?
The canonical SMILES for [3-[(E)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]phenyl] 4-tert-butylbenzoate is CC(C)(C)c1ccc(C(=O)Oc2cccc(/C=C/C(=O)c3ccc(Cl)cc3)c2)cc1.
What is the InChIKey of [3-[(E)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]phenyl] 4-tert-butylbenzoate?
The InChIKey is RPJXQODUYICJTA-FRKPEAEDSA-N. The full InChI is InChI=1S/C26H23ClO3/c1-26(2,3)21-12-8-20(9-13-21)25(29)30-23-6-4-5-18(17-23)7-16-24(28)19-10-14-22(27)15-11-19/h4-17H,1-3H3/b16-7+.
What are the key properties of [3-[(E)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]phenyl] 4-tert-butylbenzoate?
[3-[(E)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]phenyl] 4-tert-butylbenzoate has a molecular weight of 418.92 g/mol, XLogP of 6.75, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(E)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]phenyl] 4-tert-butylbenzoate is sourced from PubChem (CID 6267434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).