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

C33H32O3 — CID 19063027

IUPACmethyl 4-[2-[3-(1-adamantyl)-4-phenylmethoxyphenyl]ethynyl]benzoate
SMILESCOC(=O)c1ccc(C#Cc2ccc(OCc3ccccc3)c(C34CC5CC(CC(C5)C3)C4)c2)cc1
InChIInChI=1S/C33H32O3/c1-35-32(34)29-12-9-23(10-13-29)7-8-24-11-14-31(36-22-25-5-3-2-4-6-25)30(18-24)33-19-26-15-27(20-33)17-28(16-26)21-33/h2-6,9-14,18,26-28H,15-17,19-22H2,1H3
InChIKeyHECIMYVRXZQSMN-UHFFFAOYSA-N
MW476.62 g/mol
LogP6.92
Rot. Bonds5

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

methyl 4-[2-[3-(1-adamantyl)-4-phenylmethoxyphenyl]ethynyl]benzoate (PubChem CID 19063027) has the molecular formula C33H32O3 and a molecular weight of 476.62 g/mol. Its IUPAC name is methyl 4-[2-[3-(1-adamantyl)-4-phenylmethoxyphenyl]ethynyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[2-[3-(1-adamantyl)-4-phenylmethoxyphenyl]ethynyl]benzoate
PubChem CID19063027
Molecular FormulaC33H32O3
Molecular Weight476.62 g/mol
Exact Mass476.24
IUPAC Namemethyl 4-[2-[3-(1-adamantyl)-4-phenylmethoxyphenyl]ethynyl]benzoate
SMILESCOC(=O)c1ccc(C#Cc2ccc(OCc3ccccc3)c(C34CC5CC(CC(C5)C3)C4)c2)cc1
InChIInChI=1S/C33H32O3/c1-35-32(34)29-12-9-23(10-13-29)7-8-24-11-14-31(36-22-25-5-3-2-4-6-25)30(18-24)33-19-26-15-27(20-33)17-28(16-26)21-33/h2-6,9-14,18,26-28H,15-17,19-22H2,1H3
InChIKeyHECIMYVRXZQSMN-UHFFFAOYSA-N
XLogP6.92
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.62
LogP ≤ 56.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[2-[3-(1-adamantyl)-4-(cyclopropylmethoxy)phenyl]ethynyl]benzoate
CID 19063023
4-(1-adamantyl)-3-phenylmethoxybenzoyl chloride
CID 139908702
4-[2-[3-(1-adamantyl)-4-(2-methoxyethoxymethoxy)phenyl]ethynyl]benzamide
CID 57126474
ethyl 4-[3-(1-adamantyl)-4-phenylmethoxybenzoyl]sulfanyl-3-methylbenzoate
CID 23577140
benzyl 6-[3-(1-adamantyl)-4-(2-methoxy-2-oxoethoxy)phenyl]naphthalene-2-carboxylate
CID 19429712
[5-(1-adamantyl)-2-methoxy-4-phenylmethoxyphenyl]boronic acid
CID 67209081
1-(5-bromo-4-methoxy-2-phenylmethoxyphenyl)adamantane
CID 67209072
3-(1-adamantyl)-N-(2-amino-4-phenylmethoxyphenyl)-4-methoxybenzamide
CID 19388000
4-[3-[3-(1-adamantyl)-4-methoxyphenyl]-3-oxoprop-1-ynyl]benzoic acid
CID 10112471
2-[2-[3-(1-adamantyl)-4-nonoxyphenyl]ethynyl]benzoic acid
CID 67626559
6-[5-(1-adamantyl)-2-methyl-4-phenylmethoxyphenyl]selanylpyridine-3-carboxylic acid
CID 10673818
methyl 4-[[3-(1-adamantyl)-4-methoxyphenyl]methylideneamino]benzoate
CID 67591566

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[3-(1-adamantyl)-4-phenylmethoxyphenyl]ethynyl]benzoate?
The IUPAC name of methyl 4-[2-[3-(1-adamantyl)-4-phenylmethoxyphenyl]ethynyl]benzoate (CID 19063027) is methyl 4-[2-[3-(1-adamantyl)-4-phenylmethoxyphenyl]ethynyl]benzoate.
What is the SMILES notation for methyl 4-[2-[3-(1-adamantyl)-4-phenylmethoxyphenyl]ethynyl]benzoate?
The canonical SMILES for methyl 4-[2-[3-(1-adamantyl)-4-phenylmethoxyphenyl]ethynyl]benzoate is COC(=O)c1ccc(C#Cc2ccc(OCc3ccccc3)c(C34CC5CC(CC(C5)C3)C4)c2)cc1.
What is the InChIKey of methyl 4-[2-[3-(1-adamantyl)-4-phenylmethoxyphenyl]ethynyl]benzoate?
The InChIKey is HECIMYVRXZQSMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32O3/c1-35-32(34)29-12-9-23(10-13-29)7-8-24-11-14-31(36-22-25-5-3-2-4-6-25)30(18-24)33-19-26-15-27(20-33)17-28(16-26)21-33/h2-6,9-14,18,26-28H,15-17,19-22H2,1H3.
What are the key properties of methyl 4-[2-[3-(1-adamantyl)-4-phenylmethoxyphenyl]ethynyl]benzoate?
methyl 4-[2-[3-(1-adamantyl)-4-phenylmethoxyphenyl]ethynyl]benzoate has a molecular weight of 476.62 g/mol, XLogP of 6.92, 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-phenylmethoxyphenyl]ethynyl]benzoate is sourced from PubChem (CID 19063027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).