(4-methylphenyl) 2-tricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-ynyl carbonate

C24H18O3 — CID 134386794

IUPAC(4-methylphenyl) 2-tricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-ynyl carbonate
SMILESCc1ccc(OC(=O)OC2Cc3ccccc3C#Cc3ccccc32)cc1
InChIInChI=1S/C24H18O3/c1-17-10-14-21(15-11-17)26-24(25)27-23-16-20-8-3-2-6-18(20)12-13-19-7-4-5-9-22(19)23/h2-11,14-15,23H,16H2,1H3
InChIKeyRNAZQVWFYLWAHG-UHFFFAOYSA-N
MW354.41 g/mol
LogP5.21
Rot. Bonds2

About (4-methylphenyl) 2-tricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-ynyl carbonate

(4-methylphenyl) 2-tricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-ynyl carbonate (PubChem CID 134386794) has the molecular formula C24H18O3 and a molecular weight of 354.41 g/mol. Its IUPAC name is (4-methylphenyl) 2-tricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-ynyl carbonate.

Molecular Properties

Compound Name(4-methylphenyl) 2-tricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-ynyl carbonate
PubChem CID134386794
Molecular FormulaC24H18O3
Molecular Weight354.41 g/mol
Exact Mass354.13
IUPAC Name(4-methylphenyl) 2-tricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-ynyl carbonate
SMILESCc1ccc(OC(=O)OC2Cc3ccccc3C#Cc3ccccc32)cc1
InChIInChI=1S/C24H18O3/c1-17-10-14-21(15-11-17)26-24(25)27-23-16-20-8-3-2-6-18(20)12-13-19-7-4-5-9-22(19)23/h2-11,14-15,23H,16H2,1H3
InChIKeyRNAZQVWFYLWAHG-UHFFFAOYSA-N
XLogP5.21
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.41
LogP ≤ 55.21
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

2-[[2-(2-tricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-ynyloxycarbonylamino)acetyl]amino]acetic acid
CID 155023975
2-tricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-ynyl 4,4,6-trimethyl-8-(2-tricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-ynyloxycarbonylamino)octanoate
CID 160576422
bis(4-methylphenyl) carbonate;ethane
CID 145416039
hydroxy (4-methylphenyl) carbonate
CID 142152558
2-tricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-ynyl 3-[3-[1,3-bis[[4-[5-[2-(hydroxymethyl)-3,3-dimethylbutoxy]carbonyloxy-2,5-dimethylhexan-2-yl]oxy-2-methylbutan-2-yl]oxy]propan-2-yloxy]-3-methylbutoxy]-3-methylbutanoate
CID 121265061
ethyl (Z)-4-oxo-2-[(E)-2-[4-[[2-(2-tricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-ynyloxycarbonylamino)acetyl]amino]phenyl]ethenyl]but-2-enoate
CID 132604376
2-tricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-ynyl 4-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethylamino]-4-oxobutanoate
CID 58435575
7-(2-tricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-ynyl)heptane-2,5-dione
CID 130295784
CID 174038123
CID 174038123
7-bicyclo[4.2.0]octa-1,3,5-trienyl acetate;carbon monoxide;chromium
CID 134872418
[4-[(4-methylphenoxy)carbonyloxymethyl]phenyl] 6-[[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]amino]-6-oxohexanoate
CID 174194674
formaldehyde;(4-methylphenyl) benzoate
CID 143467602

Frequently Asked Questions

What is the IUPAC name of (4-methylphenyl) 2-tricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-ynyl carbonate?
The IUPAC name of (4-methylphenyl) 2-tricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-ynyl carbonate (CID 134386794) is (4-methylphenyl) 2-tricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-ynyl carbonate.
What is the SMILES notation for (4-methylphenyl) 2-tricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-ynyl carbonate?
The canonical SMILES for (4-methylphenyl) 2-tricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-ynyl carbonate is Cc1ccc(OC(=O)OC2Cc3ccccc3C#Cc3ccccc32)cc1.
What is the InChIKey of (4-methylphenyl) 2-tricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-ynyl carbonate?
The InChIKey is RNAZQVWFYLWAHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18O3/c1-17-10-14-21(15-11-17)26-24(25)27-23-16-20-8-3-2-6-18(20)12-13-19-7-4-5-9-22(19)23/h2-11,14-15,23H,16H2,1H3.
What are the key properties of (4-methylphenyl) 2-tricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-ynyl carbonate?
(4-methylphenyl) 2-tricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-ynyl carbonate has a molecular weight of 354.41 g/mol, XLogP of 5.21, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylphenyl) 2-tricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-ynyl carbonate is sourced from PubChem (CID 134386794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).