phenyl 16-methyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylate

C24H20O2 — CID 176879243

IUPACphenyl 16-methyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylate
SMILESCC1C2c3ccccc3C(c3ccccc32)C1C(=O)Oc1ccccc1
InChIInChI=1S/C24H20O2/c1-15-21-17-11-5-7-13-19(17)23(20-14-8-6-12-18(20)21)22(15)24(25)26-16-9-3-2-4-10-16/h2-15,21-23H,1H3
InChIKeyKIYXHCNCUKLRFE-UHFFFAOYSA-N
MW340.42 g/mol
LogP5.14
Rot. Bonds2

About phenyl 16-methyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylate

phenyl 16-methyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylate (PubChem CID 176879243) has the molecular formula C24H20O2 and a molecular weight of 340.42 g/mol. Its IUPAC name is phenyl 16-methyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylate.

Molecular Properties

Compound Namephenyl 16-methyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylate
PubChem CID176879243
Molecular FormulaC24H20O2
Molecular Weight340.42 g/mol
Exact Mass340.15
IUPAC Namephenyl 16-methyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylate
SMILESCC1C2c3ccccc3C(c3ccccc32)C1C(=O)Oc1ccccc1
InChIInChI=1S/C24H20O2/c1-15-21-17-11-5-7-13-19(17)23(20-14-8-6-12-18(20)21)22(15)24(25)26-16-9-3-2-4-10-16/h2-15,21-23H,1H3
InChIKeyKIYXHCNCUKLRFE-UHFFFAOYSA-N
XLogP5.14
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.42
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze phenyl 16-methyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylate with MolForge

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Related Compounds

5,6,7,8-tetrahydronaphthalen-1-yl 16-methyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylate
CID 176879726
phenyl 2,2,3,3-tetramethylcyclopropane-1-carboxylate
CID 580412
dipropan-2-yl (15R,16R)-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15,16-dicarboxylate
CID 1101086
(15S,16S)-N-(2-methoxyphenyl)-16-methyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide
CID 1107913
diphenyl oxalate;ethane
CID 162013592
(15S,17R)-15,17-dimethyltetracyclo[6.6.3.02,7.09,14]heptadeca-2,4,6,9,11,13-hexaen-16-ol
CID 10515770
phenyl 1-methylpyrrolidine-2-carboxylate
CID 57101862
phenyl 3-oxo-1H-2-benzofuran-1-carboxylate
CID 174731238
trans-diphenyl (1R,2R)-cyclohexane-1,2-dicarboxylate
CID 15685593
(15R,16S)-16-methyl-N-pyridin-2-yltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide
CID 10903934
16-(2,4,6-triiodophenoxy)carbonyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylic acid
CID 176589365
cis-(1R,2S)-2-methyl-4-phenoxycarbonylcyclohexane-1-carboxylic acid
CID 164675050

Frequently Asked Questions

What is the IUPAC name of phenyl 16-methyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylate?
The IUPAC name of phenyl 16-methyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylate (CID 176879243) is phenyl 16-methyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylate.
What is the SMILES notation for phenyl 16-methyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylate?
The canonical SMILES for phenyl 16-methyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylate is CC1C2c3ccccc3C(c3ccccc32)C1C(=O)Oc1ccccc1.
What is the InChIKey of phenyl 16-methyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylate?
The InChIKey is KIYXHCNCUKLRFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20O2/c1-15-21-17-11-5-7-13-19(17)23(20-14-8-6-12-18(20)21)22(15)24(25)26-16-9-3-2-4-10-16/h2-15,21-23H,1H3.
What are the key properties of phenyl 16-methyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylate?
phenyl 16-methyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylate has a molecular weight of 340.42 g/mol, XLogP of 5.14, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 16-methyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylate is sourced from PubChem (CID 176879243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).