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

C30H32O3 — CID 19063023

IUPACmethyl 4-[2-[3-(1-adamantyl)-4-(cyclopropylmethoxy)phenyl]ethynyl]benzoate
SMILESCOC(=O)c1ccc(C#Cc2ccc(OCC3CC3)c(C34CC5CC(CC(C5)C3)C4)c2)cc1
InChIInChI=1S/C30H32O3/c1-32-29(31)26-9-6-20(7-10-26)2-3-21-8-11-28(33-19-22-4-5-22)27(15-21)30-16-23-12-24(17-30)14-25(13-23)18-30/h6-11,15,22-25H,4-5,12-14,16-19H2,1H3
InChIKeyIFSRJSLCWBPMHW-UHFFFAOYSA-N
MW440.58 g/mol
LogP6.13
Rot. Bonds5

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

methyl 4-[2-[3-(1-adamantyl)-4-(cyclopropylmethoxy)phenyl]ethynyl]benzoate (PubChem CID 19063023) has the molecular formula C30H32O3 and a molecular weight of 440.58 g/mol. Its IUPAC name is methyl 4-[2-[3-(1-adamantyl)-4-(cyclopropylmethoxy)phenyl]ethynyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[2-[3-(1-adamantyl)-4-(cyclopropylmethoxy)phenyl]ethynyl]benzoate
PubChem CID19063023
Molecular FormulaC30H32O3
Molecular Weight440.58 g/mol
Exact Mass440.24
IUPAC Namemethyl 4-[2-[3-(1-adamantyl)-4-(cyclopropylmethoxy)phenyl]ethynyl]benzoate
SMILESCOC(=O)c1ccc(C#Cc2ccc(OCC3CC3)c(C34CC5CC(CC(C5)C3)C4)c2)cc1
InChIInChI=1S/C30H32O3/c1-32-29(31)26-9-6-20(7-10-26)2-3-21-8-11-28(33-19-22-4-5-22)27(15-21)30-16-23-12-24(17-30)14-25(13-23)18-30/h6-11,15,22-25H,4-5,12-14,16-19H2,1H3
InChIKeyIFSRJSLCWBPMHW-UHFFFAOYSA-N
XLogP6.13
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.58
LogP ≤ 56.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[3-(1-adamantyl)-4-(cyclopropylmethoxy)phenyl]ethynyl]benzoate?
The IUPAC name of methyl 4-[2-[3-(1-adamantyl)-4-(cyclopropylmethoxy)phenyl]ethynyl]benzoate (CID 19063023) is methyl 4-[2-[3-(1-adamantyl)-4-(cyclopropylmethoxy)phenyl]ethynyl]benzoate.
What is the SMILES notation for methyl 4-[2-[3-(1-adamantyl)-4-(cyclopropylmethoxy)phenyl]ethynyl]benzoate?
The canonical SMILES for methyl 4-[2-[3-(1-adamantyl)-4-(cyclopropylmethoxy)phenyl]ethynyl]benzoate is COC(=O)c1ccc(C#Cc2ccc(OCC3CC3)c(C34CC5CC(CC(C5)C3)C4)c2)cc1.
What is the InChIKey of methyl 4-[2-[3-(1-adamantyl)-4-(cyclopropylmethoxy)phenyl]ethynyl]benzoate?
The InChIKey is IFSRJSLCWBPMHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32O3/c1-32-29(31)26-9-6-20(7-10-26)2-3-21-8-11-28(33-19-22-4-5-22)27(15-21)30-16-23-12-24(17-30)14-25(13-23)18-30/h6-11,15,22-25H,4-5,12-14,16-19H2,1H3.
What are the key properties of methyl 4-[2-[3-(1-adamantyl)-4-(cyclopropylmethoxy)phenyl]ethynyl]benzoate?
methyl 4-[2-[3-(1-adamantyl)-4-(cyclopropylmethoxy)phenyl]ethynyl]benzoate has a molecular weight of 440.58 g/mol, XLogP of 6.13, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-[3-(1-adamantyl)-4-(cyclopropylmethoxy)phenyl]ethynyl]benzoate is sourced from PubChem (CID 19063023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).