3-phenylprop-2-ynyl 3-(3-phenylmethoxyphenyl)prop-2-ynoate

C25H18O3 — CID 19751558

IUPAC3-phenylprop-2-ynyl 3-(3-phenylmethoxyphenyl)prop-2-ynoate
SMILESO=C(C#Cc1cccc(OCc2ccccc2)c1)OCC#Cc1ccccc1
InChIInChI=1S/C25H18O3/c26-25(27-18-8-14-21-9-3-1-4-10-21)17-16-22-13-7-15-24(19-22)28-20-23-11-5-2-6-12-23/h1-7,9-13,15,19H,18,20H2
InChIKeyHTCOUTZLNIUHRC-UHFFFAOYSA-N
MW366.42 g/mol
LogP4.21
Rot. Bonds4

About 3-phenylprop-2-ynyl 3-(3-phenylmethoxyphenyl)prop-2-ynoate

3-phenylprop-2-ynyl 3-(3-phenylmethoxyphenyl)prop-2-ynoate (PubChem CID 19751558) has the molecular formula C25H18O3 and a molecular weight of 366.42 g/mol. Its IUPAC name is 3-phenylprop-2-ynyl 3-(3-phenylmethoxyphenyl)prop-2-ynoate.

Molecular Properties

Compound Name3-phenylprop-2-ynyl 3-(3-phenylmethoxyphenyl)prop-2-ynoate
PubChem CID19751558
Molecular FormulaC25H18O3
Molecular Weight366.42 g/mol
Exact Mass366.13
IUPAC Name3-phenylprop-2-ynyl 3-(3-phenylmethoxyphenyl)prop-2-ynoate
SMILESO=C(C#Cc1cccc(OCc2ccccc2)c1)OCC#Cc1ccccc1
InChIInChI=1S/C25H18O3/c26-25(27-18-8-14-21-9-3-1-4-10-21)17-16-22-13-7-15-24(19-22)28-20-23-11-5-2-6-12-23/h1-7,9-13,15,19H,18,20H2
InChIKeyHTCOUTZLNIUHRC-UHFFFAOYSA-N
XLogP4.21
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.42
LogP ≤ 54.21
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

3-[3-(phenoxymethyl)phenyl]prop-2-yn-1-amine
CID 54969909
1-[4-(methylamino)phenyl]-3-(3-phenylmethoxyphenyl)prop-2-yn-1-one
CID 142954637
trimethyl-[2-(3-phenylmethoxyphenyl)ethynyl]silane
CID 22570241
benzyl N-[4-(3-ethoxyphenyl)but-3-ynyl]carbamate
CID 170462454
3-(3-phenylprop-2-ynoxy)benzonitrile
CID 62341053
2-amino-1-(3-phenylmethoxyphenyl)ethanone;hydrochloride
CID 71464250
1-[3-(3-phenylprop-2-ynoxy)phenyl]propan-2-amine
CID 62339211
3-[3-[(3-fluorophenyl)methoxy]phenyl]prop-2-yn-1-amine
CID 55025222
3-[4-(phenoxymethyl)phenyl]prop-2-yn-1-ol
CID 54970199
4-[3-(pyridin-3-ylmethoxy)phenyl]but-3-yn-1-ol
CID 60801476
4-(3-phenylprop-2-ynoyloxy)butyl 3-phenylprop-2-ynoate
CID 2755244
2-(phenylmethoxymethyl)prop-2-enyl 3-phenylprop-2-ynoate
CID 42624934

Frequently Asked Questions

What is the IUPAC name of 3-phenylprop-2-ynyl 3-(3-phenylmethoxyphenyl)prop-2-ynoate?
The IUPAC name of 3-phenylprop-2-ynyl 3-(3-phenylmethoxyphenyl)prop-2-ynoate (CID 19751558) is 3-phenylprop-2-ynyl 3-(3-phenylmethoxyphenyl)prop-2-ynoate.
What is the SMILES notation for 3-phenylprop-2-ynyl 3-(3-phenylmethoxyphenyl)prop-2-ynoate?
The canonical SMILES for 3-phenylprop-2-ynyl 3-(3-phenylmethoxyphenyl)prop-2-ynoate is O=C(C#Cc1cccc(OCc2ccccc2)c1)OCC#Cc1ccccc1.
What is the InChIKey of 3-phenylprop-2-ynyl 3-(3-phenylmethoxyphenyl)prop-2-ynoate?
The InChIKey is HTCOUTZLNIUHRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18O3/c26-25(27-18-8-14-21-9-3-1-4-10-21)17-16-22-13-7-15-24(19-22)28-20-23-11-5-2-6-12-23/h1-7,9-13,15,19H,18,20H2.
What are the key properties of 3-phenylprop-2-ynyl 3-(3-phenylmethoxyphenyl)prop-2-ynoate?
3-phenylprop-2-ynyl 3-(3-phenylmethoxyphenyl)prop-2-ynoate has a molecular weight of 366.42 g/mol, XLogP of 4.21, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenylprop-2-ynyl 3-(3-phenylmethoxyphenyl)prop-2-ynoate is sourced from PubChem (CID 19751558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).