ethyl 4-[4-(4-acetamido-1,2-dihydroxybutyl)phenyl]-4-oxobutanoate

C18H25NO6 — CID 171884080

IUPACethyl 4-[4-(4-acetamido-1,2-dihydroxybutyl)phenyl]-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)c1ccc(C(O)C(O)CCNC(C)=O)cc1
InChIInChI=1S/C18H25NO6/c1-3-25-17(23)9-8-15(21)13-4-6-14(7-5-13)18(24)16(22)10-11-19-12(2)20/h4-7,16,18,22,24H,3,8-11H2,1-2H3,(H,19,20)
InChIKeyUFDTTXJVCNPFAU-UHFFFAOYSA-N
MW351.40 g/mol
LogP1.13
Rot. Bonds10

About ethyl 4-[4-(4-acetamido-1,2-dihydroxybutyl)phenyl]-4-oxobutanoate

ethyl 4-[4-(4-acetamido-1,2-dihydroxybutyl)phenyl]-4-oxobutanoate (PubChem CID 171884080) has the molecular formula C18H25NO6 and a molecular weight of 351.40 g/mol. Its IUPAC name is ethyl 4-[4-(4-acetamido-1,2-dihydroxybutyl)phenyl]-4-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-[4-(4-acetamido-1,2-dihydroxybutyl)phenyl]-4-oxobutanoate
PubChem CID171884080
Molecular FormulaC18H25NO6
Molecular Weight351.40 g/mol
Exact Mass351.17
IUPAC Nameethyl 4-[4-(4-acetamido-1,2-dihydroxybutyl)phenyl]-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)c1ccc(C(O)C(O)CCNC(C)=O)cc1
InChIInChI=1S/C18H25NO6/c1-3-25-17(23)9-8-15(21)13-4-6-14(7-5-13)18(24)16(22)10-11-19-12(2)20/h4-7,16,18,22,24H,3,8-11H2,1-2H3,(H,19,20)
InChIKeyUFDTTXJVCNPFAU-UHFFFAOYSA-N
XLogP1.13
TPSA112.93 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.40
LogP ≤ 51.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

4-(4-acetamido-1,2-dihydroxybutyl)-N-methylbenzamide
CID 171883542
N-[4-(4-ethylphenyl)-3,4-dihydroxybutyl]acetamide
CID 171882600
N-[4-(3-amino-4-methylphenyl)-3,4-dihydroxybutyl]acetamide
CID 171882789
ethyl 2-[4-(3-acetamido-1,2-dihydroxypropyl)phenyl]acetate
CID 170830919
ethyl 2-[4-[1,2-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]phenyl]-2-oxoacetate
CID 171885794
N-[3,4-dihydroxy-4-[4-(2-hydroxyethyl)phenyl]butyl]acetamide
CID 171882991
N-[3,4-dihydroxy-4-[4-(2-methylpropyl)phenyl]butyl]acetamide
CID 171883301
ethyl 2-[4-(3-acetamido-1,2-dihydroxypropyl)phenoxy]acetate
CID 170831267
N-[4-(3-chloro-4-methylphenyl)-3,4-dihydroxybutyl]acetamide
CID 171882590
4-(4-acetamido-1,2-dihydroxybutyl)benzenesulfonyl fluoride
CID 171883365
N-[3,4-dihydroxy-4-(3-propanoylphenyl)butyl]acetamide
CID 171883380
N-[3-[4-(hydrazinecarbonyl)phenyl]-2,3-dihydroxypropyl]acetamide
CID 170830453

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-(4-acetamido-1,2-dihydroxybutyl)phenyl]-4-oxobutanoate?
The IUPAC name of ethyl 4-[4-(4-acetamido-1,2-dihydroxybutyl)phenyl]-4-oxobutanoate (CID 171884080) is ethyl 4-[4-(4-acetamido-1,2-dihydroxybutyl)phenyl]-4-oxobutanoate.
What is the SMILES notation for ethyl 4-[4-(4-acetamido-1,2-dihydroxybutyl)phenyl]-4-oxobutanoate?
The canonical SMILES for ethyl 4-[4-(4-acetamido-1,2-dihydroxybutyl)phenyl]-4-oxobutanoate is CCOC(=O)CCC(=O)c1ccc(C(O)C(O)CCNC(C)=O)cc1.
What is the InChIKey of ethyl 4-[4-(4-acetamido-1,2-dihydroxybutyl)phenyl]-4-oxobutanoate?
The InChIKey is UFDTTXJVCNPFAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO6/c1-3-25-17(23)9-8-15(21)13-4-6-14(7-5-13)18(24)16(22)10-11-19-12(2)20/h4-7,16,18,22,24H,3,8-11H2,1-2H3,(H,19,20).
What are the key properties of ethyl 4-[4-(4-acetamido-1,2-dihydroxybutyl)phenyl]-4-oxobutanoate?
ethyl 4-[4-(4-acetamido-1,2-dihydroxybutyl)phenyl]-4-oxobutanoate has a molecular weight of 351.40 g/mol, XLogP of 1.13, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-(4-acetamido-1,2-dihydroxybutyl)phenyl]-4-oxobutanoate is sourced from PubChem (CID 171884080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).