(2-oxo-2-phenoxyethyl) tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylate

C25H20O4 — CID 176879448

IUPAC(2-oxo-2-phenoxyethyl) tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylate
SMILESO=C(COC(=O)C1CC2c3ccccc3C1c1ccccc12)Oc1ccccc1
InChIInChI=1S/C25H20O4/c26-23(29-16-8-2-1-3-9-16)15-28-25(27)22-14-21-17-10-4-6-12-19(17)24(22)20-13-7-5-11-18(20)21/h1-13,21-22,24H,14-15H2
InChIKeyICKBYMNMANZLQZ-UHFFFAOYSA-N
MW384.43 g/mol
LogP4.43
Rot. Bonds4

About (2-oxo-2-phenoxyethyl) tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylate

(2-oxo-2-phenoxyethyl) tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylate (PubChem CID 176879448) has the molecular formula C25H20O4 and a molecular weight of 384.43 g/mol. Its IUPAC name is (2-oxo-2-phenoxyethyl) tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylate.

Molecular Properties

Compound Name(2-oxo-2-phenoxyethyl) tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylate
PubChem CID176879448
Molecular FormulaC25H20O4
Molecular Weight384.43 g/mol
Exact Mass384.14
IUPAC Name(2-oxo-2-phenoxyethyl) tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylate
SMILESO=C(COC(=O)C1CC2c3ccccc3C1c1ccccc12)Oc1ccccc1
InChIInChI=1S/C25H20O4/c26-23(29-16-8-2-1-3-9-16)15-28-25(27)22-14-21-17-10-4-6-12-19(17)24(22)20-13-7-5-11-18(20)21/h1-13,21-22,24H,14-15H2
InChIKeyICKBYMNMANZLQZ-UHFFFAOYSA-N
XLogP4.43
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.43
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

trans-2-O-ethyl 1-O-phenyl (1R,2R)-cyclopropane-1,2-dicarboxylate
CID 101070997
phenyl hexacyclo[10.10.2.02,11.03,8.013,22.015,20]tetracosa-2(11),3,5,7,9,13,15,17,19,21-decaene-23-carboxylate
CID 176879700
1,1-difluoro-4-(tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyloxy)butane-1-sulfonate;1,1-difluoro-2-(tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyloxy)ethanesulfonate;1,1-difluoro-2-(15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl)ethanesulfonate;tris(triphenylsulfanium)
CID 161337307
2-phenoxy-N-[[(15R)-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl]methyl]acetamide
CID 30394821
(3-naphthalen-1-yloxy-1-adamantyl)methyl tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylate
CID 176879674
(2-amino-2-oxoethyl) 2-[2-(trifluoromethyl)phenyl]cyclopropane-1-carboxylate
CID 71900564
[(15S)-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl]methyl propanoate
CID 163144385
(2-oxo-2-phenoxyethyl) (E)-but-2-enoate
CID 139920306
[(3S)-4,4-dimethyl-2-oxo-1-phenylpyrrolidin-3-yl] (15R)-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylate
CID 1022280
phenyl 2-(1,2,2-trifluoroethoxy)acetate
CID 175532389
cis-[2-oxo-2-(2-phenoxyanilino)ethyl] (1R,2S)-2-methylcyclopropane-1-carboxylate
CID 2355096
phenyl 3-aminopropanoate;hydrochloride
CID 67243612

Frequently Asked Questions

What is the IUPAC name of (2-oxo-2-phenoxyethyl) tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylate?
The IUPAC name of (2-oxo-2-phenoxyethyl) tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylate (CID 176879448) is (2-oxo-2-phenoxyethyl) tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylate.
What is the SMILES notation for (2-oxo-2-phenoxyethyl) tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylate?
The canonical SMILES for (2-oxo-2-phenoxyethyl) tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylate is O=C(COC(=O)C1CC2c3ccccc3C1c1ccccc12)Oc1ccccc1.
What is the InChIKey of (2-oxo-2-phenoxyethyl) tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylate?
The InChIKey is ICKBYMNMANZLQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20O4/c26-23(29-16-8-2-1-3-9-16)15-28-25(27)22-14-21-17-10-4-6-12-19(17)24(22)20-13-7-5-11-18(20)21/h1-13,21-22,24H,14-15H2.
What are the key properties of (2-oxo-2-phenoxyethyl) tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylate?
(2-oxo-2-phenoxyethyl) tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylate has a molecular weight of 384.43 g/mol, XLogP of 4.43, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxo-2-phenoxyethyl) tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylate is sourced from PubChem (CID 176879448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).