methyl 4-[(16-methoxy-16-oxohexadec-4-ynyl)amino]benzoate

C25H37NO4 — CID 21163359

IUPACmethyl 4-[(16-methoxy-16-oxohexadec-4-ynyl)amino]benzoate
SMILESCOC(=O)CCCCCCCCCCC#CCCCNc1ccc(C(=O)OC)cc1
InChIInChI=1S/C25H37NO4/c1-29-24(27)16-14-12-10-8-6-4-3-5-7-9-11-13-15-21-26-23-19-17-22(18-20-23)25(28)30-2/h17-20,26H,3-8,10,12-16,21H2,1-2H3
InChIKeyAMADZHGTIHUCLI-UHFFFAOYSA-N
MW415.57 g/mol
LogP5.74
Rot. Bonds15

About methyl 4-[(16-methoxy-16-oxohexadec-4-ynyl)amino]benzoate

methyl 4-[(16-methoxy-16-oxohexadec-4-ynyl)amino]benzoate (PubChem CID 21163359) has the molecular formula C25H37NO4 and a molecular weight of 415.57 g/mol. Its IUPAC name is methyl 4-[(16-methoxy-16-oxohexadec-4-ynyl)amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[(16-methoxy-16-oxohexadec-4-ynyl)amino]benzoate
PubChem CID21163359
Molecular FormulaC25H37NO4
Molecular Weight415.57 g/mol
Exact Mass415.27
IUPAC Namemethyl 4-[(16-methoxy-16-oxohexadec-4-ynyl)amino]benzoate
SMILESCOC(=O)CCCCCCCCCCC#CCCCNc1ccc(C(=O)OC)cc1
InChIInChI=1S/C25H37NO4/c1-29-24(27)16-14-12-10-8-6-4-3-5-7-9-11-13-15-21-26-23-19-17-22(18-20-23)25(28)30-2/h17-20,26H,3-8,10,12-16,21H2,1-2H3
InChIKeyAMADZHGTIHUCLI-UHFFFAOYSA-N
XLogP5.74
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.57
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-[(16-methoxy-16-oxohexadecyl)amino]benzoate
CID 21163354
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CID 173439901
methyl 6-[4-(cyanomethyl)anilino]hexanoate
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ethane;methyl 4-(4-methylanilino)butanoate
CID 170958107
methyl octadec-9-ynoate
CID 534587
dimethyl docosa-10,12-diynedioate;dimethyl tridecanedioate
CID 91139950
methyl 4-(undec-3-yn-2-ylamino)benzoate
CID 10685711
methyl 4-[4-(dimethylamino)anilino]butanoate
CID 43617051
propyl 4-[(3-methoxy-3-oxopropyl)amino]benzoate
CID 82316616
methyl 4-(4-methylsulfonylanilino)butanoate
CID 43216471
methyl 4-(4-hexylanilino)butanoate
CID 142177665
methyl 6-(2,3,4-trifluoroanilino)hexanoate
CID 82538898

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(16-methoxy-16-oxohexadec-4-ynyl)amino]benzoate?
The IUPAC name of methyl 4-[(16-methoxy-16-oxohexadec-4-ynyl)amino]benzoate (CID 21163359) is methyl 4-[(16-methoxy-16-oxohexadec-4-ynyl)amino]benzoate.
What is the SMILES notation for methyl 4-[(16-methoxy-16-oxohexadec-4-ynyl)amino]benzoate?
The canonical SMILES for methyl 4-[(16-methoxy-16-oxohexadec-4-ynyl)amino]benzoate is COC(=O)CCCCCCCCCCC#CCCCNc1ccc(C(=O)OC)cc1.
What is the InChIKey of methyl 4-[(16-methoxy-16-oxohexadec-4-ynyl)amino]benzoate?
The InChIKey is AMADZHGTIHUCLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37NO4/c1-29-24(27)16-14-12-10-8-6-4-3-5-7-9-11-13-15-21-26-23-19-17-22(18-20-23)25(28)30-2/h17-20,26H,3-8,10,12-16,21H2,1-2H3.
What are the key properties of methyl 4-[(16-methoxy-16-oxohexadec-4-ynyl)amino]benzoate?
methyl 4-[(16-methoxy-16-oxohexadec-4-ynyl)amino]benzoate has a molecular weight of 415.57 g/mol, XLogP of 5.74, 15 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(16-methoxy-16-oxohexadec-4-ynyl)amino]benzoate is sourced from PubChem (CID 21163359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).