ethyl 4-[3-(1-adamantyl)-4-phenylmethoxybenzoyl]sulfanyl-3-methylbenzoate

C34H36O4S — CID 23577140

IUPACethyl 4-[3-(1-adamantyl)-4-phenylmethoxybenzoyl]sulfanyl-3-methylbenzoate
SMILESCCOC(=O)c1ccc(SC(=O)c2ccc(OCc3ccccc3)c(C34CC5CC(CC(C5)C3)C4)c2)c(C)c1
InChIInChI=1S/C34H36O4S/c1-3-37-32(35)27-10-12-31(22(2)13-27)39-33(36)28-9-11-30(38-21-23-7-5-4-6-8-23)29(17-28)34-18-24-14-25(19-34)16-26(15-24)20-34/h4-13,17,24-26H,3,14-16,18-21H2,1-2H3
InChIKeyADMLFXPJHSCLTK-UHFFFAOYSA-N
MW540.73 g/mol
LogP8.15
Rot. Bonds8

About ethyl 4-[3-(1-adamantyl)-4-phenylmethoxybenzoyl]sulfanyl-3-methylbenzoate

ethyl 4-[3-(1-adamantyl)-4-phenylmethoxybenzoyl]sulfanyl-3-methylbenzoate (PubChem CID 23577140) has the molecular formula C34H36O4S and a molecular weight of 540.73 g/mol. Its IUPAC name is ethyl 4-[3-(1-adamantyl)-4-phenylmethoxybenzoyl]sulfanyl-3-methylbenzoate.

Molecular Properties

Compound Nameethyl 4-[3-(1-adamantyl)-4-phenylmethoxybenzoyl]sulfanyl-3-methylbenzoate
PubChem CID23577140
Molecular FormulaC34H36O4S
Molecular Weight540.73 g/mol
Exact Mass540.23
IUPAC Nameethyl 4-[3-(1-adamantyl)-4-phenylmethoxybenzoyl]sulfanyl-3-methylbenzoate
SMILESCCOC(=O)c1ccc(SC(=O)c2ccc(OCc3ccccc3)c(C34CC5CC(CC(C5)C3)C4)c2)c(C)c1
InChIInChI=1S/C34H36O4S/c1-3-37-32(35)27-10-12-31(22(2)13-27)39-33(36)28-9-11-30(38-21-23-7-5-4-6-8-23)29(17-28)34-18-24-14-25(19-34)16-26(15-24)20-34/h4-13,17,24-26H,3,14-16,18-21H2,1-2H3
InChIKeyADMLFXPJHSCLTK-UHFFFAOYSA-N
XLogP8.15
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.73
LogP ≤ 58.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 4-[3-(1-adamantyl)-4-phenylmethoxybenzoyl]sulfanyl-3-methylbenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 4-[2-[3-(1-adamantyl)-4-phenylmethoxyphenyl]ethynyl]benzoate
CID 19063027
ethyl 5-[3-(1-adamantyl)-4-phenylmethoxyphenyl]-1H-indole-2-carboxylate
CID 22134793
4-(1-adamantyl)-3-phenylmethoxybenzoyl chloride
CID 139908702
ethyl 3,4-dihydroxybenzoate;ethyl 3-hydroxy-4-phenylmethoxybenzoate;methane
CID 158916697
benzyl 6-[3-(1-adamantyl)-4-(2-methoxy-2-oxoethoxy)phenyl]naphthalene-2-carboxylate
CID 19429712
6-[5-(1-adamantyl)-2-methyl-4-phenylmethoxyphenyl]selanylpyridine-3-carboxylic acid
CID 10673818
benzyl 3-methyl-4-phenylmethoxybenzoate
CID 123221197
ethyl 3-bromo-4-phenylmethoxybenzoate
CID 54793242
ethyl 4-amino-3-phenylmethoxybenzoate
CID 79021529
4-ethoxycarbonyl-2-phenylmethoxybenzoic acid
CID 175330974
(E)-3-[2-[5-(1-adamantyl)-2-methyl-4-phenylmethoxyphenyl]pyrimidin-5-yl]prop-2-enoic acid
CID 70922113
ethyl 4-[(Z)-2-[3-(1-adamantyl)-4-methoxyphenyl]prop-1-enyl]benzoate
CID 10502769

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-(1-adamantyl)-4-phenylmethoxybenzoyl]sulfanyl-3-methylbenzoate?
The IUPAC name of ethyl 4-[3-(1-adamantyl)-4-phenylmethoxybenzoyl]sulfanyl-3-methylbenzoate (CID 23577140) is ethyl 4-[3-(1-adamantyl)-4-phenylmethoxybenzoyl]sulfanyl-3-methylbenzoate.
What is the SMILES notation for ethyl 4-[3-(1-adamantyl)-4-phenylmethoxybenzoyl]sulfanyl-3-methylbenzoate?
The canonical SMILES for ethyl 4-[3-(1-adamantyl)-4-phenylmethoxybenzoyl]sulfanyl-3-methylbenzoate is CCOC(=O)c1ccc(SC(=O)c2ccc(OCc3ccccc3)c(C34CC5CC(CC(C5)C3)C4)c2)c(C)c1.
What is the InChIKey of ethyl 4-[3-(1-adamantyl)-4-phenylmethoxybenzoyl]sulfanyl-3-methylbenzoate?
The InChIKey is ADMLFXPJHSCLTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36O4S/c1-3-37-32(35)27-10-12-31(22(2)13-27)39-33(36)28-9-11-30(38-21-23-7-5-4-6-8-23)29(17-28)34-18-24-14-25(19-34)16-26(15-24)20-34/h4-13,17,24-26H,3,14-16,18-21H2,1-2H3.
What are the key properties of ethyl 4-[3-(1-adamantyl)-4-phenylmethoxybenzoyl]sulfanyl-3-methylbenzoate?
ethyl 4-[3-(1-adamantyl)-4-phenylmethoxybenzoyl]sulfanyl-3-methylbenzoate has a molecular weight of 540.73 g/mol, XLogP of 8.15, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-(1-adamantyl)-4-phenylmethoxybenzoyl]sulfanyl-3-methylbenzoate is sourced from PubChem (CID 23577140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).