2-methoxyethyl 3-[(4-decoxybenzoyl)amino]-4-methylsulfanylbenzoate

C28H39NO5S — CID 54164272

IUPAC2-methoxyethyl 3-[(4-decoxybenzoyl)amino]-4-methylsulfanylbenzoate
SMILESCCCCCCCCCCOc1ccc(C(=O)Nc2cc(C(=O)OCCOC)ccc2SC)cc1
InChIInChI=1S/C28H39NO5S/c1-4-5-6-7-8-9-10-11-18-33-24-15-12-22(13-16-24)27(30)29-25-21-23(14-17-26(25)35-3)28(31)34-20-19-32-2/h12-17,21H,4-11,18-20H2,1-3H3,(H,29,30)
InChIKeyOQOFOVGJJRZLOG-UHFFFAOYSA-N
MW501.69 g/mol
LogP6.98
Rot. Bonds17

About 2-methoxyethyl 3-[(4-decoxybenzoyl)amino]-4-methylsulfanylbenzoate

2-methoxyethyl 3-[(4-decoxybenzoyl)amino]-4-methylsulfanylbenzoate (PubChem CID 54164272) has the molecular formula C28H39NO5S and a molecular weight of 501.69 g/mol. Its IUPAC name is 2-methoxyethyl 3-[(4-decoxybenzoyl)amino]-4-methylsulfanylbenzoate.

Molecular Properties

Compound Name2-methoxyethyl 3-[(4-decoxybenzoyl)amino]-4-methylsulfanylbenzoate
PubChem CID54164272
Molecular FormulaC28H39NO5S
Molecular Weight501.69 g/mol
Exact Mass501.25
IUPAC Name2-methoxyethyl 3-[(4-decoxybenzoyl)amino]-4-methylsulfanylbenzoate
SMILESCCCCCCCCCCOc1ccc(C(=O)Nc2cc(C(=O)OCCOC)ccc2SC)cc1
InChIInChI=1S/C28H39NO5S/c1-4-5-6-7-8-9-10-11-18-33-24-15-12-22(13-16-24)27(30)29-25-21-23(14-17-26(25)35-3)28(31)34-20-19-32-2/h12-17,21H,4-11,18-20H2,1-3H3,(H,29,30)
InChIKeyOQOFOVGJJRZLOG-UHFFFAOYSA-N
XLogP6.98
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.69
LogP ≤ 56.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-butyl-3-[(4-hexadecoxybenzoyl)amino]-4-methylsulfanylbenzamide
CID 19813906
2-methoxyethyl 4-decoxybenzoate
CID 54021370
pentyl 4-[(4-hexoxybenzoyl)amino]benzoate
CID 19170775
3-[(4-hexoxybenzoyl)amino]-4-hydroxybenzoic acid
CID 108753903
methyl 2-[(4-pentoxybenzoyl)amino]benzoate
CID 4935100
4-hexoxy-N-(2-methoxyphenyl)benzamide
CID 4933658
ethyl 2-[(4-hexoxybenzoyl)amino]benzoate
CID 19170768
3-methylbutyl 4-[(4-hexoxybenzoyl)amino]benzoate
CID 19170770
methyl 3-[(4-hexoxybenzoyl)amino]-2-hydroxybenzoate
CID 108768094
N-[2-[(4-butoxybenzoyl)amino]phenyl]-4-methoxybenzamide
CID 10811951
N-(2-ethoxyphenyl)-4-heptoxybenzamide
CID 4950665
4-heptoxy-N-[4-[4-[(4-heptoxybenzoyl)amino]-3-methylphenyl]-2-methylphenyl]benzamide
CID 4951178

Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl 3-[(4-decoxybenzoyl)amino]-4-methylsulfanylbenzoate?
The IUPAC name of 2-methoxyethyl 3-[(4-decoxybenzoyl)amino]-4-methylsulfanylbenzoate (CID 54164272) is 2-methoxyethyl 3-[(4-decoxybenzoyl)amino]-4-methylsulfanylbenzoate.
What is the SMILES notation for 2-methoxyethyl 3-[(4-decoxybenzoyl)amino]-4-methylsulfanylbenzoate?
The canonical SMILES for 2-methoxyethyl 3-[(4-decoxybenzoyl)amino]-4-methylsulfanylbenzoate is CCCCCCCCCCOc1ccc(C(=O)Nc2cc(C(=O)OCCOC)ccc2SC)cc1.
What is the InChIKey of 2-methoxyethyl 3-[(4-decoxybenzoyl)amino]-4-methylsulfanylbenzoate?
The InChIKey is OQOFOVGJJRZLOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39NO5S/c1-4-5-6-7-8-9-10-11-18-33-24-15-12-22(13-16-24)27(30)29-25-21-23(14-17-26(25)35-3)28(31)34-20-19-32-2/h12-17,21H,4-11,18-20H2,1-3H3,(H,29,30).
What are the key properties of 2-methoxyethyl 3-[(4-decoxybenzoyl)amino]-4-methylsulfanylbenzoate?
2-methoxyethyl 3-[(4-decoxybenzoyl)amino]-4-methylsulfanylbenzoate has a molecular weight of 501.69 g/mol, XLogP of 6.98, 17 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl 3-[(4-decoxybenzoyl)amino]-4-methylsulfanylbenzoate is sourced from PubChem (CID 54164272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).