1-(3-phenoxyphenyl)pent-2-enyl 2-(4-chlorophenyl)-3-methylbutanoate

C28H29ClO3 — CID 54320640

IUPAC1-(3-phenoxyphenyl)pent-2-enyl 2-(4-chlorophenyl)-3-methylbutanoate
SMILESCCC=CC(OC(=O)C(c1ccc(Cl)cc1)C(C)C)c1cccc(Oc2ccccc2)c1
InChIInChI=1S/C28H29ClO3/c1-4-5-14-26(22-10-9-13-25(19-22)31-24-11-7-6-8-12-24)32-28(30)27(20(2)3)21-15-17-23(29)18-16-21/h5-20,26-27H,4H2,1-3H3
InChIKeySRJRYKQJDDENNT-UHFFFAOYSA-N
MW448.99 g/mol
LogP8.12
Rot. Bonds9

About 1-(3-phenoxyphenyl)pent-2-enyl 2-(4-chlorophenyl)-3-methylbutanoate

1-(3-phenoxyphenyl)pent-2-enyl 2-(4-chlorophenyl)-3-methylbutanoate (PubChem CID 54320640) has the molecular formula C28H29ClO3 and a molecular weight of 448.99 g/mol. Its IUPAC name is 1-(3-phenoxyphenyl)pent-2-enyl 2-(4-chlorophenyl)-3-methylbutanoate.

Molecular Properties

Compound Name1-(3-phenoxyphenyl)pent-2-enyl 2-(4-chlorophenyl)-3-methylbutanoate
PubChem CID54320640
Molecular FormulaC28H29ClO3
Molecular Weight448.99 g/mol
Exact Mass448.18
IUPAC Name1-(3-phenoxyphenyl)pent-2-enyl 2-(4-chlorophenyl)-3-methylbutanoate
SMILESCCC=CC(OC(=O)C(c1ccc(Cl)cc1)C(C)C)c1cccc(Oc2ccccc2)c1
InChIInChI=1S/C28H29ClO3/c1-4-5-14-26(22-10-9-13-25(19-22)31-24-11-7-6-8-12-24)32-28(30)27(20(2)3)21-15-17-23(29)18-16-21/h5-20,26-27H,4H2,1-3H3
InChIKeySRJRYKQJDDENNT-UHFFFAOYSA-N
XLogP8.12
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.99
LogP ≤ 58.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

[(1S)-2-aminooxy-1-(3-phenoxyphenyl)ethyl] (2S)-2-(4-chlorophenyl)-3-methylbutanoate
CID 169451341
sodium;[(S)-cyano-(3-phenoxyphenyl)methyl] (2S)-2-(4-chlorophenyl)-3-methylbutanoate;hydride
CID 172999566
1-(3-phenoxyphenyl)but-2-ynyl 2-(4-chlorophenyl)-3-methylbutanoate
CID 54172773
[2-chloro-1-[3-(4-chlorophenoxy)phenyl]but-2-enyl] 2-(4-chlorophenyl)-3-methylbutanoate
CID 54135316
[phenoxy(phenyl)methyl] 2-(4-chlorophenyl)-3-methylbutanoate
CID 18697533
1-(3-phenoxyphenyl)propyl 2-(4-chlorophenoxy)-3-methylbutanoate
CID 54051365
2-chloro-2-(3-phenoxyphenyl)acetamide
CID 55047576
[cyano-[3-(2,2-dichloroethenoxy)phenyl]methyl] (2S)-2-(4-chlorophenyl)-3-methylbutanoate
CID 54275261
1-(4-chlorophenyl)ethyl 3-phenoxybenzoate
CID 71466952
[cyano-[3-[(1E,3Z)-hexa-1,3,5-trienoxy]phenyl]methyl] 2-(4-chlorophenyl)-3-methylbutanoate
CID 90394362
2-(3-phenoxyphenyl)butanoic acid
CID 69314878
(2R)-2-(3-phenoxyphenyl)propanal
CID 92977533

Frequently Asked Questions

What is the IUPAC name of 1-(3-phenoxyphenyl)pent-2-enyl 2-(4-chlorophenyl)-3-methylbutanoate?
The IUPAC name of 1-(3-phenoxyphenyl)pent-2-enyl 2-(4-chlorophenyl)-3-methylbutanoate (CID 54320640) is 1-(3-phenoxyphenyl)pent-2-enyl 2-(4-chlorophenyl)-3-methylbutanoate.
What is the SMILES notation for 1-(3-phenoxyphenyl)pent-2-enyl 2-(4-chlorophenyl)-3-methylbutanoate?
The canonical SMILES for 1-(3-phenoxyphenyl)pent-2-enyl 2-(4-chlorophenyl)-3-methylbutanoate is CCC=CC(OC(=O)C(c1ccc(Cl)cc1)C(C)C)c1cccc(Oc2ccccc2)c1.
What is the InChIKey of 1-(3-phenoxyphenyl)pent-2-enyl 2-(4-chlorophenyl)-3-methylbutanoate?
The InChIKey is SRJRYKQJDDENNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29ClO3/c1-4-5-14-26(22-10-9-13-25(19-22)31-24-11-7-6-8-12-24)32-28(30)27(20(2)3)21-15-17-23(29)18-16-21/h5-20,26-27H,4H2,1-3H3.
What are the key properties of 1-(3-phenoxyphenyl)pent-2-enyl 2-(4-chlorophenyl)-3-methylbutanoate?
1-(3-phenoxyphenyl)pent-2-enyl 2-(4-chlorophenyl)-3-methylbutanoate has a molecular weight of 448.99 g/mol, XLogP of 8.12, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-phenoxyphenyl)pent-2-enyl 2-(4-chlorophenyl)-3-methylbutanoate is sourced from PubChem (CID 54320640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).