phenyl 2-[4-fluoro-3-(2-methyl-4-phenylbut-3-yn-2-yl)oxybenzoyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate

C33H27FO7 — CID 177111798

IUPACphenyl 2-[4-fluoro-3-(2-methyl-4-phenylbut-3-yn-2-yl)oxybenzoyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
SMILESCC(C)(C#Cc1ccccc1)Oc1cc(C(=O)OC2C3CC4C2OC(=O)C4C3C(=O)Oc2ccccc2)ccc1F
InChIInChI=1S/C33H27FO7/c1-33(2,16-15-19-9-5-3-6-10-19)41-25-17-20(13-14-24(25)34)30(35)39-28-22-18-23-27(32(37)40-29(23)28)26(22)31(36)38-21-11-7-4-8-12-21/h3-14,17,22-23,26-29H,18H2,1-2H3
InChIKeyBEKUCBMEZGGBCP-UHFFFAOYSA-N
MW554.57 g/mol
LogP4.97
Rot. Bonds6

About phenyl 2-[4-fluoro-3-(2-methyl-4-phenylbut-3-yn-2-yl)oxybenzoyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate

phenyl 2-[4-fluoro-3-(2-methyl-4-phenylbut-3-yn-2-yl)oxybenzoyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate (PubChem CID 177111798) has the molecular formula C33H27FO7 and a molecular weight of 554.57 g/mol. Its IUPAC name is phenyl 2-[4-fluoro-3-(2-methyl-4-phenylbut-3-yn-2-yl)oxybenzoyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate.

Molecular Properties

Compound Namephenyl 2-[4-fluoro-3-(2-methyl-4-phenylbut-3-yn-2-yl)oxybenzoyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
PubChem CID177111798
Molecular FormulaC33H27FO7
Molecular Weight554.57 g/mol
Exact Mass554.17
IUPAC Namephenyl 2-[4-fluoro-3-(2-methyl-4-phenylbut-3-yn-2-yl)oxybenzoyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
SMILESCC(C)(C#Cc1ccccc1)Oc1cc(C(=O)OC2C3CC4C2OC(=O)C4C3C(=O)Oc2ccccc2)ccc1F
InChIInChI=1S/C33H27FO7/c1-33(2,16-15-19-9-5-3-6-10-19)41-25-17-20(13-14-24(25)34)30(35)39-28-22-18-23-27(32(37)40-29(23)28)26(22)31(36)38-21-11-7-4-8-12-21/h3-14,17,22-23,26-29H,18H2,1-2H3
InChIKeyBEKUCBMEZGGBCP-UHFFFAOYSA-N
XLogP4.97
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.57
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of phenyl 2-[4-fluoro-3-(2-methyl-4-phenylbut-3-yn-2-yl)oxybenzoyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate?
The IUPAC name of phenyl 2-[4-fluoro-3-(2-methyl-4-phenylbut-3-yn-2-yl)oxybenzoyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate (CID 177111798) is phenyl 2-[4-fluoro-3-(2-methyl-4-phenylbut-3-yn-2-yl)oxybenzoyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate.
What is the SMILES notation for phenyl 2-[4-fluoro-3-(2-methyl-4-phenylbut-3-yn-2-yl)oxybenzoyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate?
The canonical SMILES for phenyl 2-[4-fluoro-3-(2-methyl-4-phenylbut-3-yn-2-yl)oxybenzoyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate is CC(C)(C#Cc1ccccc1)Oc1cc(C(=O)OC2C3CC4C2OC(=O)C4C3C(=O)Oc2ccccc2)ccc1F.
What is the InChIKey of phenyl 2-[4-fluoro-3-(2-methyl-4-phenylbut-3-yn-2-yl)oxybenzoyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate?
The InChIKey is BEKUCBMEZGGBCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H27FO7/c1-33(2,16-15-19-9-5-3-6-10-19)41-25-17-20(13-14-24(25)34)30(35)39-28-22-18-23-27(32(37)40-29(23)28)26(22)31(36)38-21-11-7-4-8-12-21/h3-14,17,22-23,26-29H,18H2,1-2H3.
What are the key properties of phenyl 2-[4-fluoro-3-(2-methyl-4-phenylbut-3-yn-2-yl)oxybenzoyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate?
phenyl 2-[4-fluoro-3-(2-methyl-4-phenylbut-3-yn-2-yl)oxybenzoyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate has a molecular weight of 554.57 g/mol, XLogP of 4.97, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 2-[4-fluoro-3-(2-methyl-4-phenylbut-3-yn-2-yl)oxybenzoyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate is sourced from PubChem (CID 177111798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).