bis(1-naphthalen-2-ylprop-2-ynyl) carbonate

C27H18O3 — CID 175442376

IUPACbis(1-naphthalen-2-ylprop-2-ynyl) carbonate
SMILESC#CC(OC(=O)OC(C#C)c1ccc2ccccc2c1)c1ccc2ccccc2c1
InChIInChI=1S/C27H18O3/c1-3-25(23-15-13-19-9-5-7-11-21(19)17-23)29-27(28)30-26(4-2)24-16-14-20-10-6-8-12-22(20)18-24/h1-2,5-18,25-26H
InChIKeyKRDRNGHIQUGGKQ-UHFFFAOYSA-N
MW390.44 g/mol
LogP6.20
Rot. Bonds4

About bis(1-naphthalen-2-ylprop-2-ynyl) carbonate

bis(1-naphthalen-2-ylprop-2-ynyl) carbonate (PubChem CID 175442376) has the molecular formula C27H18O3 and a molecular weight of 390.44 g/mol. Its IUPAC name is bis(1-naphthalen-2-ylprop-2-ynyl) carbonate.

Molecular Properties

Compound Namebis(1-naphthalen-2-ylprop-2-ynyl) carbonate
PubChem CID175442376
Molecular FormulaC27H18O3
Molecular Weight390.44 g/mol
Exact Mass390.13
IUPAC Namebis(1-naphthalen-2-ylprop-2-ynyl) carbonate
SMILESC#CC(OC(=O)OC(C#C)c1ccc2ccccc2c1)c1ccc2ccccc2c1
InChIInChI=1S/C27H18O3/c1-3-25(23-15-13-19-9-5-7-11-21(19)17-23)29-27(28)30-26(4-2)24-16-14-20-10-6-8-12-22(20)18-24/h1-2,5-18,25-26H
InChIKeyKRDRNGHIQUGGKQ-UHFFFAOYSA-N
XLogP6.20
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.44
LogP ≤ 56.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze bis(1-naphthalen-2-ylprop-2-ynyl) carbonate 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

dinaphthalen-2-ylmethyl carbamate
CID 173097882
(2R)-2-naphthalen-2-ylpropanamide
CID 101175106
methyl 2-acetamido-2-naphthalen-2-ylacetate
CID 45100878
2-(3-hydroxybutan-2-yloxy)-2-naphthalen-2-ylacetonitrile
CID 103376285
naphthalen-2-ylmethanediol
CID 22496827
ethyl [naphthalen-2-yl(phenyl)methyl] carbonate
CID 67900296
[(1R)-1-naphthalen-2-ylpropyl] acetate
CID 58079221
[(1S)-1-naphthalen-2-ylethyl] benzoate
CID 10683869
(2R)-2-hydroxy-2-naphthalen-2-ylacetamide
CID 11356121
diethyl 2,3-dinaphthalen-2-ylbutanedioate
CID 611707
2-aminooxy-2-naphthalen-2-ylacetamide
CID 69280551
1-dimethoxyphosphoryl-2-naphthalen-2-ylpropan-1-one
CID 135086850

Frequently Asked Questions

What is the IUPAC name of bis(1-naphthalen-2-ylprop-2-ynyl) carbonate?
The IUPAC name of bis(1-naphthalen-2-ylprop-2-ynyl) carbonate (CID 175442376) is bis(1-naphthalen-2-ylprop-2-ynyl) carbonate.
What is the SMILES notation for bis(1-naphthalen-2-ylprop-2-ynyl) carbonate?
The canonical SMILES for bis(1-naphthalen-2-ylprop-2-ynyl) carbonate is C#CC(OC(=O)OC(C#C)c1ccc2ccccc2c1)c1ccc2ccccc2c1.
What is the InChIKey of bis(1-naphthalen-2-ylprop-2-ynyl) carbonate?
The InChIKey is KRDRNGHIQUGGKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18O3/c1-3-25(23-15-13-19-9-5-7-11-21(19)17-23)29-27(28)30-26(4-2)24-16-14-20-10-6-8-12-22(20)18-24/h1-2,5-18,25-26H.
What are the key properties of bis(1-naphthalen-2-ylprop-2-ynyl) carbonate?
bis(1-naphthalen-2-ylprop-2-ynyl) carbonate has a molecular weight of 390.44 g/mol, XLogP of 6.20, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1-naphthalen-2-ylprop-2-ynyl) carbonate is sourced from PubChem (CID 175442376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).