[4-[(E)-3-(4-carbamothioylphenoxy)-3-oxoprop-1-enyl]phenyl] hexanoate

C22H23NO4S — CID 90323608

IUPAC[4-[(E)-3-(4-carbamothioylphenoxy)-3-oxoprop-1-enyl]phenyl] hexanoate
SMILESCCCCCC(=O)Oc1ccc(/C=C/C(=O)Oc2ccc(C(N)=S)cc2)cc1
InChIInChI=1S/C22H23NO4S/c1-2-3-4-5-20(24)26-18-11-6-16(7-12-18)8-15-21(25)27-19-13-9-17(10-14-19)22(23)28/h6-15H,2-5H2,1H3,(H2,23,28)/b15-8+
InChIKeyXCJFYEJDPLGCDA-OVCLIPMQSA-N
MW397.50 g/mol
LogP4.43
Rot. Bonds9

About [4-[(E)-3-(4-carbamothioylphenoxy)-3-oxoprop-1-enyl]phenyl] hexanoate

[4-[(E)-3-(4-carbamothioylphenoxy)-3-oxoprop-1-enyl]phenyl] hexanoate (PubChem CID 90323608) has the molecular formula C22H23NO4S and a molecular weight of 397.50 g/mol. Its IUPAC name is [4-[(E)-3-(4-carbamothioylphenoxy)-3-oxoprop-1-enyl]phenyl] hexanoate.

Molecular Properties

Compound Name[4-[(E)-3-(4-carbamothioylphenoxy)-3-oxoprop-1-enyl]phenyl] hexanoate
PubChem CID90323608
Molecular FormulaC22H23NO4S
Molecular Weight397.50 g/mol
Exact Mass397.13
IUPAC Name[4-[(E)-3-(4-carbamothioylphenoxy)-3-oxoprop-1-enyl]phenyl] hexanoate
SMILESCCCCCC(=O)Oc1ccc(/C=C/C(=O)Oc2ccc(C(N)=S)cc2)cc1
InChIInChI=1S/C22H23NO4S/c1-2-3-4-5-20(24)26-18-11-6-16(7-12-18)8-15-21(25)27-19-13-9-17(10-14-19)22(23)28/h6-15H,2-5H2,1H3,(H2,23,28)/b15-8+
InChIKeyXCJFYEJDPLGCDA-OVCLIPMQSA-N
XLogP4.43
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.50
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

[4-[(E)-3-(4-methylphenyl)-3-oxoprop-1-enyl]phenyl] decanoate
CID 6011290
[6-oxo-6-[4-[(E)-3-oxo-3-(4-pentoxyphenoxy)prop-1-enyl]phenoxy]hexyl] 3,5-diaminobenzoate
CID 59217447
[4-(3-ethoxy-3-oxoprop-1-enyl)phenyl] butanoate
CID 54422607
7-[4-[3-oxo-3-(4-pentanoyloxyphenoxy)prop-1-enyl]benzoyl]oxyheptyl 3,5-diaminobenzoate
CID 68528624
(4-butoxyphenyl) 3-(4-pentoxyphenyl)prop-2-enoate
CID 91291919
(4-formylphenyl) hexanoate
CID 3084911
undecyl 4-[3-(4-butoxyphenoxy)-3-oxoprop-1-enyl]benzoate
CID 91550878
heptyl 4-[(E)-3-(4-hexoxyphenoxy)-3-oxoprop-1-enyl]benzoate
CID 173161697
[6-oxo-6-[4-[(E)-3-oxo-3-(4-pentoxyphenoxy)prop-1-enyl]phenoxy]hexyl] 3-amino-5-methylbenzoate
CID 143211192
3-[4-[(E)-3-oxo-3-(4-pentanoyloxyphenoxy)prop-1-enyl]phenoxy]propyl 3,5-diaminobenzoate
CID 68528601
3-[4-[3-oxo-3-(4-pentanoyloxyphenoxy)prop-1-enyl]phenoxy]propyl 3,5-diaminobenzoate
CID 68528609
(4-acetylphenyl) hexanoate
CID 12627444

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-3-(4-carbamothioylphenoxy)-3-oxoprop-1-enyl]phenyl] hexanoate?
The IUPAC name of [4-[(E)-3-(4-carbamothioylphenoxy)-3-oxoprop-1-enyl]phenyl] hexanoate (CID 90323608) is [4-[(E)-3-(4-carbamothioylphenoxy)-3-oxoprop-1-enyl]phenyl] hexanoate.
What is the SMILES notation for [4-[(E)-3-(4-carbamothioylphenoxy)-3-oxoprop-1-enyl]phenyl] hexanoate?
The canonical SMILES for [4-[(E)-3-(4-carbamothioylphenoxy)-3-oxoprop-1-enyl]phenyl] hexanoate is CCCCCC(=O)Oc1ccc(/C=C/C(=O)Oc2ccc(C(N)=S)cc2)cc1.
What is the InChIKey of [4-[(E)-3-(4-carbamothioylphenoxy)-3-oxoprop-1-enyl]phenyl] hexanoate?
The InChIKey is XCJFYEJDPLGCDA-OVCLIPMQSA-N. The full InChI is InChI=1S/C22H23NO4S/c1-2-3-4-5-20(24)26-18-11-6-16(7-12-18)8-15-21(25)27-19-13-9-17(10-14-19)22(23)28/h6-15H,2-5H2,1H3,(H2,23,28)/b15-8+.
What are the key properties of [4-[(E)-3-(4-carbamothioylphenoxy)-3-oxoprop-1-enyl]phenyl] hexanoate?
[4-[(E)-3-(4-carbamothioylphenoxy)-3-oxoprop-1-enyl]phenyl] hexanoate has a molecular weight of 397.50 g/mol, XLogP of 4.43, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-3-(4-carbamothioylphenoxy)-3-oxoprop-1-enyl]phenyl] hexanoate is sourced from PubChem (CID 90323608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).