(3S)-3-(4-hydroxyphenyl)-N-oxohex-4-ynamide

C12H11NO3 — CID 143797202

IUPAC(3S)-3-(4-hydroxyphenyl)-N-oxohex-4-ynamide
SMILESCC#C[C@@H](CC(=O)N=O)c1ccc(O)cc1
InChIInChI=1S/C12H11NO3/c1-2-3-10(8-12(15)13-16)9-4-6-11(14)7-5-9/h4-7,10,14H,8H2,1H3/t10-/m0/s1
InChIKeyDMFSDXNQRMLKJG-JTQLQIEISA-N
MW217.22 g/mol
LogP2.18
Rot. Bonds3

About (3S)-3-(4-hydroxyphenyl)-N-oxohex-4-ynamide

(3S)-3-(4-hydroxyphenyl)-N-oxohex-4-ynamide (PubChem CID 143797202) has the molecular formula C12H11NO3 and a molecular weight of 217.22 g/mol. Its IUPAC name is (3S)-3-(4-hydroxyphenyl)-N-oxohex-4-ynamide.

Molecular Properties

Compound Name(3S)-3-(4-hydroxyphenyl)-N-oxohex-4-ynamide
PubChem CID143797202
Molecular FormulaC12H11NO3
Molecular Weight217.22 g/mol
Exact Mass217.07
IUPAC Name(3S)-3-(4-hydroxyphenyl)-N-oxohex-4-ynamide
SMILESCC#C[C@@H](CC(=O)N=O)c1ccc(O)cc1
InChIInChI=1S/C12H11NO3/c1-2-3-10(8-12(15)13-16)9-4-6-11(14)7-5-9/h4-7,10,14H,8H2,1H3/t10-/m0/s1
InChIKeyDMFSDXNQRMLKJG-JTQLQIEISA-N
XLogP2.18
TPSA66.73 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.22
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3S)-3-(4-hydroxyphenyl)hex-4-ynoyl chloride
CID 131986251
(3S)-3-(4-hydroxyphenyl)hex-4-ynoic acid
CID 59855121
(4S)-4-(4-hydroxyphenyl)-1-methoxyhept-5-yn-2-one
CID 71263337
methyl 3-(4-hydroxyphenyl)hex-4-ynoate;prop-1-ene
CID 143426969
3-(4-hydroxyphenyl)hex-4-ynal
CID 118155735
ethyl (3S)-3-(4-aminophenyl)hex-4-ynoate
CID 129379357
(3R)-3-[4-(2,2-dimethylpropoxy)phenyl]hex-4-ynoic acid
CID 155409330
3-[4-[[4-(hydroxymethyl)phenyl]methyl]phenyl]hex-4-ynoic acid
CID 130331840
(3S)-3-(4-pentan-3-yloxyphenyl)hex-4-ynoic acid
CID 138740408
(3S)-3-[4-[[13-[(1,1-dioxothian-4-yl)methoxy]-4-tricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaenyl]methoxy]phenyl]-N-oxohex-4-ynamide
CID 163596732
ethyl (3S)-3-[4-[[4-[(1S)-1-hydroxyethyl]phenyl]methoxy]phenyl]hex-4-ynoate
CID 140699239
methyl (3S)-3-(4-phenylmethoxyphenyl)hex-4-ynoate
CID 118619326

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(4-hydroxyphenyl)-N-oxohex-4-ynamide?
The IUPAC name of (3S)-3-(4-hydroxyphenyl)-N-oxohex-4-ynamide (CID 143797202) is (3S)-3-(4-hydroxyphenyl)-N-oxohex-4-ynamide.
What is the SMILES notation for (3S)-3-(4-hydroxyphenyl)-N-oxohex-4-ynamide?
The canonical SMILES for (3S)-3-(4-hydroxyphenyl)-N-oxohex-4-ynamide is CC#C[C@@H](CC(=O)N=O)c1ccc(O)cc1.
What is the InChIKey of (3S)-3-(4-hydroxyphenyl)-N-oxohex-4-ynamide?
The InChIKey is DMFSDXNQRMLKJG-JTQLQIEISA-N. The full InChI is InChI=1S/C12H11NO3/c1-2-3-10(8-12(15)13-16)9-4-6-11(14)7-5-9/h4-7,10,14H,8H2,1H3/t10-/m0/s1.
What are the key properties of (3S)-3-(4-hydroxyphenyl)-N-oxohex-4-ynamide?
(3S)-3-(4-hydroxyphenyl)-N-oxohex-4-ynamide has a molecular weight of 217.22 g/mol, XLogP of 2.18, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(4-hydroxyphenyl)-N-oxohex-4-ynamide is sourced from PubChem (CID 143797202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).