benzyl [2-(3-phenylprop-2-ynoyl)phenyl] carbonate

C23H16O4 — CID 154710654

IUPACbenzyl [2-(3-phenylprop-2-ynoyl)phenyl] carbonate
SMILESO=C(OCc1ccccc1)Oc1ccccc1C(=O)C#Cc1ccccc1
InChIInChI=1S/C23H16O4/c24-21(16-15-18-9-3-1-4-10-18)20-13-7-8-14-22(20)27-23(25)26-17-19-11-5-2-6-12-19/h1-14H,17H2
InChIKeyMEWJQPVXJOGDFE-UHFFFAOYSA-N
MW356.38 g/mol
LogP4.64
Rot. Bonds4

About benzyl [2-(3-phenylprop-2-ynoyl)phenyl] carbonate

benzyl [2-(3-phenylprop-2-ynoyl)phenyl] carbonate (PubChem CID 154710654) has the molecular formula C23H16O4 and a molecular weight of 356.38 g/mol. Its IUPAC name is benzyl [2-(3-phenylprop-2-ynoyl)phenyl] carbonate.

Molecular Properties

Compound Namebenzyl [2-(3-phenylprop-2-ynoyl)phenyl] carbonate
PubChem CID154710654
Molecular FormulaC23H16O4
Molecular Weight356.38 g/mol
Exact Mass356.10
IUPAC Namebenzyl [2-(3-phenylprop-2-ynoyl)phenyl] carbonate
SMILESO=C(OCc1ccccc1)Oc1ccccc1C(=O)C#Cc1ccccc1
InChIInChI=1S/C23H16O4/c24-21(16-15-18-9-3-1-4-10-18)20-13-7-8-14-22(20)27-23(25)26-17-19-11-5-2-6-12-19/h1-14H,17H2
InChIKeyMEWJQPVXJOGDFE-UHFFFAOYSA-N
XLogP4.64
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.38
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

[2-[3-(4-fluorophenyl)prop-2-ynoyl]phenyl] methyl carbonate
CID 154711217
[2-(3-phenylprop-2-ynoyl)phenyl] 4-chlorobenzoate
CID 102363049
benzyl (2-nitrosophenyl) carbonate
CID 88882710
benzyl phenylmethoxycarbonyl carbonate
CID 3649378
benzyl phenylmethoxycarbonyloxy carbonate;carbonic acid
CID 160645724
benzyl 2-hydroxyethyl carbonate
CID 139815197
[6,16,18-triacetyloxy-2,8,14,20-tetramethyl-10,12,22,24-tetrakis(phenylmethoxycarbonyloxy)-4-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaenyl] acetate
CID 100917143
1-(5-fluoro-2-methoxyphenyl)-3-phenylprop-2-yn-1-one
CID 11673282
benzyl (4-methylphenyl) carbonate
CID 118690287
benzyl 2-(2-methylprop-2-enoyloxy)benzoate;ethane
CID 153361081
methyl 5-(phenylmethoxycarbonylamino)-2-phenylmethoxycarbonyloxybenzoate
CID 139741057
benzyl (3-chloro-5-phenylmethoxycarbonyloxy-2-pyridinyl) carbonate
CID 22363155

Frequently Asked Questions

What is the IUPAC name of benzyl [2-(3-phenylprop-2-ynoyl)phenyl] carbonate?
The IUPAC name of benzyl [2-(3-phenylprop-2-ynoyl)phenyl] carbonate (CID 154710654) is benzyl [2-(3-phenylprop-2-ynoyl)phenyl] carbonate.
What is the SMILES notation for benzyl [2-(3-phenylprop-2-ynoyl)phenyl] carbonate?
The canonical SMILES for benzyl [2-(3-phenylprop-2-ynoyl)phenyl] carbonate is O=C(OCc1ccccc1)Oc1ccccc1C(=O)C#Cc1ccccc1.
What is the InChIKey of benzyl [2-(3-phenylprop-2-ynoyl)phenyl] carbonate?
The InChIKey is MEWJQPVXJOGDFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16O4/c24-21(16-15-18-9-3-1-4-10-18)20-13-7-8-14-22(20)27-23(25)26-17-19-11-5-2-6-12-19/h1-14H,17H2.
What are the key properties of benzyl [2-(3-phenylprop-2-ynoyl)phenyl] carbonate?
benzyl [2-(3-phenylprop-2-ynoyl)phenyl] carbonate has a molecular weight of 356.38 g/mol, XLogP of 4.64, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl [2-(3-phenylprop-2-ynoyl)phenyl] carbonate is sourced from PubChem (CID 154710654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).