4-O-[4-[(4-methoxy-4-oxobutanoyl)amino]phenyl] 1-O-methyl butanedioate

C16H19NO7 — CID 799819

IUPAC4-O-[4-[(4-methoxy-4-oxobutanoyl)amino]phenyl] 1-O-methyl butanedioate
SMILESCOC(=O)CCC(=O)Nc1ccc(OC(=O)CCC(=O)OC)cc1
InChIInChI=1S/C16H19NO7/c1-22-14(19)8-7-13(18)17-11-3-5-12(6-4-11)24-16(21)10-9-15(20)23-2/h3-6H,7-10H2,1-2H3,(H,17,18)
InChIKeyMKMWTPLRXOTREU-UHFFFAOYSA-N
MW337.33 g/mol
LogP1.44
Rot. Bonds8

About 4-O-[4-[(4-methoxy-4-oxobutanoyl)amino]phenyl] 1-O-methyl butanedioate

4-O-[4-[(4-methoxy-4-oxobutanoyl)amino]phenyl] 1-O-methyl butanedioate (PubChem CID 799819) has the molecular formula C16H19NO7 and a molecular weight of 337.33 g/mol. Its IUPAC name is 4-O-[4-[(4-methoxy-4-oxobutanoyl)amino]phenyl] 1-O-methyl butanedioate.

Molecular Properties

Compound Name4-O-[4-[(4-methoxy-4-oxobutanoyl)amino]phenyl] 1-O-methyl butanedioate
PubChem CID799819
Molecular FormulaC16H19NO7
Molecular Weight337.33 g/mol
Exact Mass337.12
IUPAC Name4-O-[4-[(4-methoxy-4-oxobutanoyl)amino]phenyl] 1-O-methyl butanedioate
SMILESCOC(=O)CCC(=O)Nc1ccc(OC(=O)CCC(=O)OC)cc1
InChIInChI=1S/C16H19NO7/c1-22-14(19)8-7-13(18)17-11-3-5-12(6-4-11)24-16(21)10-9-15(20)23-2/h3-6H,7-10H2,1-2H3,(H,17,18)
InChIKeyMKMWTPLRXOTREU-UHFFFAOYSA-N
XLogP1.44
TPSA108.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.33
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-O-[4-[(4-methoxy-4-oxobutanoyl)amino]phenyl] 1-O-methyl butanedioate with MolForge

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Related Compounds

methyl 4-[4-[[4-[(4-methoxy-4-oxobutanoyl)amino]phenyl]methyl]anilino]-4-oxobutanoate
CID 2835080
methyl 4-(4-carbamoylanilino)-4-oxobutanoate
CID 721935
methyl 4-(4-anilinoanilino)-4-oxobutanoate
CID 730573
methyl 4-(4-cyanoanilino)-4-oxobutanoate
CID 721957
methyl 10-[4-[(10-methoxy-10-oxodecanoyl)amino]anilino]-10-oxodecanoate
CID 3310554
methyl 4-oxo-4-(4-sulfamoylanilino)butanoate
CID 721949
methyl 4-oxo-4-(4-thiocyanatoanilino)butanoate
CID 108797555
4-(4-methoxy-4-oxobutanoyl)oxybenzoic acid
CID 54854970
4-(4-methoxyanilino)-4-oxobutanoyl chloride
CID 82041607
bis(4-acetamidophenyl) propanedioate
CID 58435595
N,N'-bis(4-methoxyphenyl)dodecanediamide
CID 5187461
N,N'-bis(4-propan-2-yloxyphenyl)butanediamide
CID 17340345

Frequently Asked Questions

What is the IUPAC name of 4-O-[4-[(4-methoxy-4-oxobutanoyl)amino]phenyl] 1-O-methyl butanedioate?
The IUPAC name of 4-O-[4-[(4-methoxy-4-oxobutanoyl)amino]phenyl] 1-O-methyl butanedioate (CID 799819) is 4-O-[4-[(4-methoxy-4-oxobutanoyl)amino]phenyl] 1-O-methyl butanedioate.
What is the SMILES notation for 4-O-[4-[(4-methoxy-4-oxobutanoyl)amino]phenyl] 1-O-methyl butanedioate?
The canonical SMILES for 4-O-[4-[(4-methoxy-4-oxobutanoyl)amino]phenyl] 1-O-methyl butanedioate is COC(=O)CCC(=O)Nc1ccc(OC(=O)CCC(=O)OC)cc1.
What is the InChIKey of 4-O-[4-[(4-methoxy-4-oxobutanoyl)amino]phenyl] 1-O-methyl butanedioate?
The InChIKey is MKMWTPLRXOTREU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO7/c1-22-14(19)8-7-13(18)17-11-3-5-12(6-4-11)24-16(21)10-9-15(20)23-2/h3-6H,7-10H2,1-2H3,(H,17,18).
What are the key properties of 4-O-[4-[(4-methoxy-4-oxobutanoyl)amino]phenyl] 1-O-methyl butanedioate?
4-O-[4-[(4-methoxy-4-oxobutanoyl)amino]phenyl] 1-O-methyl butanedioate has a molecular weight of 337.33 g/mol, XLogP of 1.44, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[4-[(4-methoxy-4-oxobutanoyl)amino]phenyl] 1-O-methyl butanedioate is sourced from PubChem (CID 799819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).