[4-[4-(3-phenylprop-2-ynoyloxy)phenyl]sulfanylphenyl] 3-phenylprop-2-ynoate

C30H18O4S — CID 139291678

IUPAC[4-[4-(3-phenylprop-2-ynoyloxy)phenyl]sulfanylphenyl] 3-phenylprop-2-ynoate
SMILESO=C(C#Cc1ccccc1)Oc1ccc(Sc2ccc(OC(=O)C#Cc3ccccc3)cc2)cc1
InChIInChI=1S/C30H18O4S/c31-29(21-11-23-7-3-1-4-8-23)33-25-13-17-27(18-14-25)35-28-19-15-26(16-20-28)34-30(32)22-12-24-9-5-2-6-10-24/h1-10,13-20H
InChIKeyQDDWXBNEZAAEOH-UHFFFAOYSA-N
MW474.54 g/mol
LogP5.75
Rot. Bonds4

About [4-[4-(3-phenylprop-2-ynoyloxy)phenyl]sulfanylphenyl] 3-phenylprop-2-ynoate

[4-[4-(3-phenylprop-2-ynoyloxy)phenyl]sulfanylphenyl] 3-phenylprop-2-ynoate (PubChem CID 139291678) has the molecular formula C30H18O4S and a molecular weight of 474.54 g/mol. Its IUPAC name is [4-[4-(3-phenylprop-2-ynoyloxy)phenyl]sulfanylphenyl] 3-phenylprop-2-ynoate.

Molecular Properties

Compound Name[4-[4-(3-phenylprop-2-ynoyloxy)phenyl]sulfanylphenyl] 3-phenylprop-2-ynoate
PubChem CID139291678
Molecular FormulaC30H18O4S
Molecular Weight474.54 g/mol
Exact Mass474.09
IUPAC Name[4-[4-(3-phenylprop-2-ynoyloxy)phenyl]sulfanylphenyl] 3-phenylprop-2-ynoate
SMILESO=C(C#Cc1ccccc1)Oc1ccc(Sc2ccc(OC(=O)C#Cc3ccccc3)cc2)cc1
InChIInChI=1S/C30H18O4S/c31-29(21-11-23-7-3-1-4-8-23)33-25-13-17-27(18-14-25)35-28-19-15-26(16-20-28)34-30(32)22-12-24-9-5-2-6-10-24/h1-10,13-20H
InChIKeyQDDWXBNEZAAEOH-UHFFFAOYSA-N
XLogP5.75
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.54
LogP ≤ 55.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [4-[4-(3-phenylprop-2-ynoyloxy)phenyl]sulfanylphenyl] 3-phenylprop-2-ynoate 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

(4-propan-2-yloxyphenyl) 3-phenylprop-2-ynoate
CID 141333839
(4-chlorophenyl) 3-(4-chlorophenyl)prop-2-ynoate
CID 162411096
(2,3,4,5,6-pentamethylphenyl) 3-phenylprop-2-ynoate
CID 12036893
[4-[4-(hydroxymethyl)-2,6-dimethylphenyl]phenyl] 3-phenylprop-2-ynoate
CID 72545473
4-(3-phenylprop-2-ynoyloxy)butyl 3-phenylprop-2-ynoate
CID 2755244
(2,4,6-trimethylphenyl) 3-phenylprop-2-ynoate
CID 12036892
1-(3-phenylprop-2-ynoxy)-4-phenylsulfanylbenzene
CID 13313469
(4-phenoxycarbonylphenyl) 4-(2-phenylethynyl)benzoate
CID 20724320
[4-(4-phenylbuta-1,3-diynyl)phenyl] 2-methylprop-2-enoate
CID 150592906
(3-phenylsulfanylphenyl) phosphanylformate
CID 20789561
butyl 3-phenylprop-2-ynoate
CID 11769566
[4-[4-(4-prop-2-enoyloxyphenyl)sulfanylphenyl]sulfanylphenyl] prop-2-enoate
CID 59739086

Frequently Asked Questions

What is the IUPAC name of [4-[4-(3-phenylprop-2-ynoyloxy)phenyl]sulfanylphenyl] 3-phenylprop-2-ynoate?
The IUPAC name of [4-[4-(3-phenylprop-2-ynoyloxy)phenyl]sulfanylphenyl] 3-phenylprop-2-ynoate (CID 139291678) is [4-[4-(3-phenylprop-2-ynoyloxy)phenyl]sulfanylphenyl] 3-phenylprop-2-ynoate.
What is the SMILES notation for [4-[4-(3-phenylprop-2-ynoyloxy)phenyl]sulfanylphenyl] 3-phenylprop-2-ynoate?
The canonical SMILES for [4-[4-(3-phenylprop-2-ynoyloxy)phenyl]sulfanylphenyl] 3-phenylprop-2-ynoate is O=C(C#Cc1ccccc1)Oc1ccc(Sc2ccc(OC(=O)C#Cc3ccccc3)cc2)cc1.
What is the InChIKey of [4-[4-(3-phenylprop-2-ynoyloxy)phenyl]sulfanylphenyl] 3-phenylprop-2-ynoate?
The InChIKey is QDDWXBNEZAAEOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H18O4S/c31-29(21-11-23-7-3-1-4-8-23)33-25-13-17-27(18-14-25)35-28-19-15-26(16-20-28)34-30(32)22-12-24-9-5-2-6-10-24/h1-10,13-20H.
What are the key properties of [4-[4-(3-phenylprop-2-ynoyloxy)phenyl]sulfanylphenyl] 3-phenylprop-2-ynoate?
[4-[4-(3-phenylprop-2-ynoyloxy)phenyl]sulfanylphenyl] 3-phenylprop-2-ynoate has a molecular weight of 474.54 g/mol, XLogP of 5.75, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(3-phenylprop-2-ynoyloxy)phenyl]sulfanylphenyl] 3-phenylprop-2-ynoate is sourced from PubChem (CID 139291678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).