1-(3-phenoxyphenyl)but-2-ynyl 2-(4-chlorophenyl)-3-methylbutanoate

C27H25ClO3 — CID 54172773

IUPAC1-(3-phenoxyphenyl)but-2-ynyl 2-(4-chlorophenyl)-3-methylbutanoate
SMILESCC#CC(OC(=O)C(c1ccc(Cl)cc1)C(C)C)c1cccc(Oc2ccccc2)c1
InChIInChI=1S/C27H25ClO3/c1-4-9-25(21-10-8-13-24(18-21)30-23-11-6-5-7-12-23)31-27(29)26(19(2)3)20-14-16-22(28)17-15-20/h5-8,10-19,25-26H,1-3H3
InChIKeyOWEKIVYBLJWUDY-UHFFFAOYSA-N
MW432.95 g/mol
LogP7.18
Rot. Bonds7

About 1-(3-phenoxyphenyl)but-2-ynyl 2-(4-chlorophenyl)-3-methylbutanoate

1-(3-phenoxyphenyl)but-2-ynyl 2-(4-chlorophenyl)-3-methylbutanoate (PubChem CID 54172773) has the molecular formula C27H25ClO3 and a molecular weight of 432.95 g/mol. Its IUPAC name is 1-(3-phenoxyphenyl)but-2-ynyl 2-(4-chlorophenyl)-3-methylbutanoate.

Molecular Properties

Compound Name1-(3-phenoxyphenyl)but-2-ynyl 2-(4-chlorophenyl)-3-methylbutanoate
PubChem CID54172773
Molecular FormulaC27H25ClO3
Molecular Weight432.95 g/mol
Exact Mass432.15
IUPAC Name1-(3-phenoxyphenyl)but-2-ynyl 2-(4-chlorophenyl)-3-methylbutanoate
SMILESCC#CC(OC(=O)C(c1ccc(Cl)cc1)C(C)C)c1cccc(Oc2ccccc2)c1
InChIInChI=1S/C27H25ClO3/c1-4-9-25(21-10-8-13-24(18-21)30-23-11-6-5-7-12-23)31-27(29)26(19(2)3)20-14-16-22(28)17-15-20/h5-8,10-19,25-26H,1-3H3
InChIKeyOWEKIVYBLJWUDY-UHFFFAOYSA-N
XLogP7.18
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.95
LogP ≤ 57.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

sodium;[(S)-cyano-(3-phenoxyphenyl)methyl] (2S)-2-(4-chlorophenyl)-3-methylbutanoate;hydride
CID 172999566
[(1S)-2-aminooxy-1-(3-phenoxyphenyl)ethyl] (2S)-2-(4-chlorophenyl)-3-methylbutanoate
CID 169451341
1-(3-phenoxyphenyl)pent-2-enyl 2-(4-chlorophenyl)-3-methylbutanoate
CID 54320640
[2-chloro-1-[3-(4-chlorophenoxy)phenyl]but-2-enyl] 2-(4-chlorophenyl)-3-methylbutanoate
CID 54135316
[cyano-[3-(2,2-dichloroethenoxy)phenyl]methyl] (2S)-2-(4-chlorophenyl)-3-methylbutanoate
CID 54275261
[phenoxy(phenyl)methyl] 2-(4-chlorophenyl)-3-methylbutanoate
CID 18697533
[cyano-[3-[(1E,3Z)-hexa-1,3,5-trienoxy]phenyl]methyl] 2-(4-chlorophenyl)-3-methylbutanoate
CID 90394362
[cyano-(3-phenoxyphenyl)methyl] 2-[4-(difluoromethoxy)-3-methoxyphenyl]-3-methylbutanoate
CID 57080274
2-chloro-2-(3-phenoxyphenyl)acetamide
CID 55047576
1-(3-phenoxyphenyl)propyl 2-(4-chlorophenoxy)-3-methylbutanoate
CID 54051365
1-(4-chlorophenyl)ethyl 3-phenoxybenzoate
CID 71466952
[cyano-(3-phenoxyphenyl)methyl] 2-propan-2-ylpentanoate
CID 71386879

Frequently Asked Questions

What is the IUPAC name of 1-(3-phenoxyphenyl)but-2-ynyl 2-(4-chlorophenyl)-3-methylbutanoate?
The IUPAC name of 1-(3-phenoxyphenyl)but-2-ynyl 2-(4-chlorophenyl)-3-methylbutanoate (CID 54172773) is 1-(3-phenoxyphenyl)but-2-ynyl 2-(4-chlorophenyl)-3-methylbutanoate.
What is the SMILES notation for 1-(3-phenoxyphenyl)but-2-ynyl 2-(4-chlorophenyl)-3-methylbutanoate?
The canonical SMILES for 1-(3-phenoxyphenyl)but-2-ynyl 2-(4-chlorophenyl)-3-methylbutanoate is CC#CC(OC(=O)C(c1ccc(Cl)cc1)C(C)C)c1cccc(Oc2ccccc2)c1.
What is the InChIKey of 1-(3-phenoxyphenyl)but-2-ynyl 2-(4-chlorophenyl)-3-methylbutanoate?
The InChIKey is OWEKIVYBLJWUDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClO3/c1-4-9-25(21-10-8-13-24(18-21)30-23-11-6-5-7-12-23)31-27(29)26(19(2)3)20-14-16-22(28)17-15-20/h5-8,10-19,25-26H,1-3H3.
What are the key properties of 1-(3-phenoxyphenyl)but-2-ynyl 2-(4-chlorophenyl)-3-methylbutanoate?
1-(3-phenoxyphenyl)but-2-ynyl 2-(4-chlorophenyl)-3-methylbutanoate has a molecular weight of 432.95 g/mol, XLogP of 7.18, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-phenoxyphenyl)but-2-ynyl 2-(4-chlorophenyl)-3-methylbutanoate is sourced from PubChem (CID 54172773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).