5-O-hex-4-yn-3-yl 1-O-[(3-phenoxyphenyl)methyl] pentanedioate

C24H26O5 — CID 91728340

IUPAC5-O-hex-4-yn-3-yl 1-O-[(3-phenoxyphenyl)methyl] pentanedioate
SMILESCC#CC(CC)OC(=O)CCCC(=O)OCc1cccc(Oc2ccccc2)c1
InChIInChI=1S/C24H26O5/c1-3-10-20(4-2)29-24(26)16-9-15-23(25)27-18-19-11-8-14-22(17-19)28-21-12-6-5-7-13-21/h5-8,11-14,17,20H,4,9,15-16,18H2,1-2H3
InChIKeySBYGSDUIILINPF-UHFFFAOYSA-N
MW394.47 g/mol
LogP5.04
Rot. Bonds10

About 5-O-hex-4-yn-3-yl 1-O-[(3-phenoxyphenyl)methyl] pentanedioate

5-O-hex-4-yn-3-yl 1-O-[(3-phenoxyphenyl)methyl] pentanedioate (PubChem CID 91728340) has the molecular formula C24H26O5 and a molecular weight of 394.47 g/mol. Its IUPAC name is 5-O-hex-4-yn-3-yl 1-O-[(3-phenoxyphenyl)methyl] pentanedioate.

Molecular Properties

Compound Name5-O-hex-4-yn-3-yl 1-O-[(3-phenoxyphenyl)methyl] pentanedioate
PubChem CID91728340
Molecular FormulaC24H26O5
Molecular Weight394.47 g/mol
Exact Mass394.18
IUPAC Name5-O-hex-4-yn-3-yl 1-O-[(3-phenoxyphenyl)methyl] pentanedioate
SMILESCC#CC(CC)OC(=O)CCCC(=O)OCc1cccc(Oc2ccccc2)c1
InChIInChI=1S/C24H26O5/c1-3-10-20(4-2)29-24(26)16-9-15-23(25)27-18-19-11-8-14-22(17-19)28-21-12-6-5-7-13-21/h5-8,11-14,17,20H,4,9,15-16,18H2,1-2H3
InChIKeySBYGSDUIILINPF-UHFFFAOYSA-N
XLogP5.04
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.47
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5-O-hex-4-yn-3-yl 1-O-[(3-phenoxyphenyl)methyl] pentanedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-O-hex-4-yn-3-yl 1-O-(naphthalen-2-ylmethyl) pentanedioate
CID 91717290
5-O-(2-methylpentan-3-yl) 1-O-[(3-phenoxyphenyl)methyl] pentanedioate
CID 91728355
5-O-(2-methylpropyl) 1-O-[(3-phenoxyphenyl)methyl] pentanedioate
CID 91728129
(3-phenoxyphenyl)methyl 5,6,6-trifluorohex-5-enoate
CID 19793840
(3-phenoxyphenyl)methyl (2S,3S)-2-amino-3-methylpentanoate
CID 158335765
4-O-(2-fluorophenyl) 1-O-[(3-phenoxyphenyl)methyl] butanedioate
CID 91728169
1-O-(3-fluorophenyl) 4-O-hex-4-yn-3-yl butanedioate
CID 91731961
5-O-hex-4-yn-3-yl 1-O-pentyl pentanedioate
CID 91708747
(3-methoxyphenyl)methyl pentanoate
CID 78789338
(3-phenoxyphenyl)methyl N-methylcarbamate
CID 23548707
1-O-[(3-phenoxyphenyl)methyl] 4-O-(2,4,6-trichlorophenyl) butanedioate
CID 91728163
(3-methoxyphenyl)methyl hexadecanoate
CID 23119633

Frequently Asked Questions

What is the IUPAC name of 5-O-hex-4-yn-3-yl 1-O-[(3-phenoxyphenyl)methyl] pentanedioate?
The IUPAC name of 5-O-hex-4-yn-3-yl 1-O-[(3-phenoxyphenyl)methyl] pentanedioate (CID 91728340) is 5-O-hex-4-yn-3-yl 1-O-[(3-phenoxyphenyl)methyl] pentanedioate.
What is the SMILES notation for 5-O-hex-4-yn-3-yl 1-O-[(3-phenoxyphenyl)methyl] pentanedioate?
The canonical SMILES for 5-O-hex-4-yn-3-yl 1-O-[(3-phenoxyphenyl)methyl] pentanedioate is CC#CC(CC)OC(=O)CCCC(=O)OCc1cccc(Oc2ccccc2)c1.
What is the InChIKey of 5-O-hex-4-yn-3-yl 1-O-[(3-phenoxyphenyl)methyl] pentanedioate?
The InChIKey is SBYGSDUIILINPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26O5/c1-3-10-20(4-2)29-24(26)16-9-15-23(25)27-18-19-11-8-14-22(17-19)28-21-12-6-5-7-13-21/h5-8,11-14,17,20H,4,9,15-16,18H2,1-2H3.
What are the key properties of 5-O-hex-4-yn-3-yl 1-O-[(3-phenoxyphenyl)methyl] pentanedioate?
5-O-hex-4-yn-3-yl 1-O-[(3-phenoxyphenyl)methyl] pentanedioate has a molecular weight of 394.47 g/mol, XLogP of 5.04, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-hex-4-yn-3-yl 1-O-[(3-phenoxyphenyl)methyl] pentanedioate is sourced from PubChem (CID 91728340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).