methyl 3-[5-ethynyl-2-[3-(4-iodophenyl)-1-adamantyl]phenyl]benzoate

C32H29IO2 — CID 139250034

IUPACmethyl 3-[5-ethynyl-2-[3-(4-iodophenyl)-1-adamantyl]phenyl]benzoate
SMILESC#Cc1ccc(C23CC4CC(CC(c5ccc(I)cc5)(C4)C2)C3)c(-c2cccc(C(=O)OC)c2)c1
InChIInChI=1S/C32H29IO2/c1-3-21-7-12-29(28(14-21)24-5-4-6-25(15-24)30(34)35-2)32-18-22-13-23(19-32)17-31(16-22,20-32)26-8-10-27(33)11-9-26/h1,4-12,14-15,22-23H,13,16-20H2,2H3
InChIKeyKVFNKIGBJKTHDW-UHFFFAOYSA-N
MW572.49 g/mol
LogP7.52
Rot. Bonds4

About methyl 3-[5-ethynyl-2-[3-(4-iodophenyl)-1-adamantyl]phenyl]benzoate

methyl 3-[5-ethynyl-2-[3-(4-iodophenyl)-1-adamantyl]phenyl]benzoate (PubChem CID 139250034) has the molecular formula C32H29IO2 and a molecular weight of 572.49 g/mol. Its IUPAC name is methyl 3-[5-ethynyl-2-[3-(4-iodophenyl)-1-adamantyl]phenyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[5-ethynyl-2-[3-(4-iodophenyl)-1-adamantyl]phenyl]benzoate
PubChem CID139250034
Molecular FormulaC32H29IO2
Molecular Weight572.49 g/mol
Exact Mass572.12
IUPAC Namemethyl 3-[5-ethynyl-2-[3-(4-iodophenyl)-1-adamantyl]phenyl]benzoate
SMILESC#Cc1ccc(C23CC4CC(CC(c5ccc(I)cc5)(C4)C2)C3)c(-c2cccc(C(=O)OC)c2)c1
InChIInChI=1S/C32H29IO2/c1-3-21-7-12-29(28(14-21)24-5-4-6-25(15-24)30(34)35-2)32-18-22-13-23(19-32)17-31(16-22,20-32)26-8-10-27(33)11-9-26/h1,4-12,14-15,22-23H,13,16-20H2,2H3
InChIKeyKVFNKIGBJKTHDW-UHFFFAOYSA-N
XLogP7.52
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.49
LogP ≤ 57.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-(2-ethynylphenyl)benzoate
CID 175646821
methyl 3-(4-ethynylphenoxy)benzoate
CID 154815146
methyl 4-[(3R,5S)-4-oxo-1-adamantyl]benzoate
CID 10446600
methyl 3-(4-methylphenyl)adamantane-1-carboxylate
CID 3985939
methyl (5R,7R)-3-(4-methylphenyl)adamantane-1-carboxylate
CID 98116671
methyl 4-ethynylbenzoate
CID 640163
N-[4-[(5R,7R)-3-phenyl-1-adamantyl]phenyl]benzamide
CID 98144092
methyl 3-quinolin-8-ylbenzoate
CID 4189037
methyl 3-[2-(3-methoxycarbonylphenyl)-3,4-dimethylidenecyclobuten-1-yl]benzoate
CID 164887686
azane;dimethyl benzene-1,3-dicarboxylate;hydron
CID 175196363
methyl 3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzoate
CID 53216766
methyl 3-pyridin-4-ylbenzoate
CID 5152687

Frequently Asked Questions

What is the IUPAC name of methyl 3-[5-ethynyl-2-[3-(4-iodophenyl)-1-adamantyl]phenyl]benzoate?
The IUPAC name of methyl 3-[5-ethynyl-2-[3-(4-iodophenyl)-1-adamantyl]phenyl]benzoate (CID 139250034) is methyl 3-[5-ethynyl-2-[3-(4-iodophenyl)-1-adamantyl]phenyl]benzoate.
What is the SMILES notation for methyl 3-[5-ethynyl-2-[3-(4-iodophenyl)-1-adamantyl]phenyl]benzoate?
The canonical SMILES for methyl 3-[5-ethynyl-2-[3-(4-iodophenyl)-1-adamantyl]phenyl]benzoate is C#Cc1ccc(C23CC4CC(CC(c5ccc(I)cc5)(C4)C2)C3)c(-c2cccc(C(=O)OC)c2)c1.
What is the InChIKey of methyl 3-[5-ethynyl-2-[3-(4-iodophenyl)-1-adamantyl]phenyl]benzoate?
The InChIKey is KVFNKIGBJKTHDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29IO2/c1-3-21-7-12-29(28(14-21)24-5-4-6-25(15-24)30(34)35-2)32-18-22-13-23(19-32)17-31(16-22,20-32)26-8-10-27(33)11-9-26/h1,4-12,14-15,22-23H,13,16-20H2,2H3.
What are the key properties of methyl 3-[5-ethynyl-2-[3-(4-iodophenyl)-1-adamantyl]phenyl]benzoate?
methyl 3-[5-ethynyl-2-[3-(4-iodophenyl)-1-adamantyl]phenyl]benzoate has a molecular weight of 572.49 g/mol, XLogP of 7.52, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[5-ethynyl-2-[3-(4-iodophenyl)-1-adamantyl]phenyl]benzoate is sourced from PubChem (CID 139250034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).