bis(3-but-2-ynylphenyl) carbonate

C21H18O3 — CID 57023323

IUPACbis(3-but-2-ynylphenyl) carbonate
SMILESCC#CCc1cccc(OC(=O)Oc2cccc(CC#CC)c2)c1
InChIInChI=1S/C21H18O3/c1-3-5-9-17-11-7-13-19(15-17)23-21(22)24-20-14-8-12-18(16-20)10-6-4-2/h7-8,11-16H,9-10H2,1-2H3
InChIKeyQQMDUVQSJLIKKS-UHFFFAOYSA-N
MW318.37 g/mol
LogP4.40
Rot. Bonds4

About bis(3-but-2-ynylphenyl) carbonate

bis(3-but-2-ynylphenyl) carbonate (PubChem CID 57023323) has the molecular formula C21H18O3 and a molecular weight of 318.37 g/mol. Its IUPAC name is bis(3-but-2-ynylphenyl) carbonate.

Molecular Properties

Compound Namebis(3-but-2-ynylphenyl) carbonate
PubChem CID57023323
Molecular FormulaC21H18O3
Molecular Weight318.37 g/mol
Exact Mass318.13
IUPAC Namebis(3-but-2-ynylphenyl) carbonate
SMILESCC#CCc1cccc(OC(=O)Oc2cccc(CC#CC)c2)c1
InChIInChI=1S/C21H18O3/c1-3-5-9-17-11-7-13-19(15-17)23-21(22)24-20-14-8-12-18(16-20)10-6-4-2/h7-8,11-16H,9-10H2,1-2H3
InChIKeyQQMDUVQSJLIKKS-UHFFFAOYSA-N
XLogP4.40
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.37
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(3-methoxyphenyl)hex-4-yn-2-one
CID 62311381
1-methoxy-3-pent-2-ynylbenzene
CID 18736329
ethane;(3-methoxyphenyl) methyl carbonate
CID 91439212
(3-propylphenyl) acetate
CID 44589271
[3-[(2-carboxyoxyphenyl)methyl]phenyl] phenyl carbonate
CID 175006580
[3-(isocyanatomethyl)phenyl] acetate
CID 22661222
(3,5-dimethylphenyl) (3-ethynylphenyl) carbonate
CID 59266279
[3-(aminomethyl)phenyl] propanoate
CID 174426533
but-2-ynyl 3-methoxybenzoate
CID 166823882
(3,4-diaminophenyl) (3-oct-1-ynylphenyl) carbonate
CID 59572119
1,1,1-trifluoro-3-(3-methoxyphenyl)propan-2-one
CID 24726859
bis(3-prop-2-enoxyphenyl) carbonate
CID 175530983

Frequently Asked Questions

What is the IUPAC name of bis(3-but-2-ynylphenyl) carbonate?
The IUPAC name of bis(3-but-2-ynylphenyl) carbonate (CID 57023323) is bis(3-but-2-ynylphenyl) carbonate.
What is the SMILES notation for bis(3-but-2-ynylphenyl) carbonate?
The canonical SMILES for bis(3-but-2-ynylphenyl) carbonate is CC#CCc1cccc(OC(=O)Oc2cccc(CC#CC)c2)c1.
What is the InChIKey of bis(3-but-2-ynylphenyl) carbonate?
The InChIKey is QQMDUVQSJLIKKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18O3/c1-3-5-9-17-11-7-13-19(15-17)23-21(22)24-20-14-8-12-18(16-20)10-6-4-2/h7-8,11-16H,9-10H2,1-2H3.
What are the key properties of bis(3-but-2-ynylphenyl) carbonate?
bis(3-but-2-ynylphenyl) carbonate has a molecular weight of 318.37 g/mol, XLogP of 4.40, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3-but-2-ynylphenyl) carbonate is sourced from PubChem (CID 57023323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).