(Z)-5-[2-cyano-5-(thiophen-3-ylmethoxy)phenyl]-4-phenylpent-4-enoic acid

C23H19NO3S — CID 10739089

IUPAC(Z)-5-[2-cyano-5-(thiophen-3-ylmethoxy)phenyl]-4-phenylpent-4-enoic acid
SMILESN#Cc1ccc(OCc2ccsc2)cc1/C=C(/CCC(=O)O)c1ccccc1
InChIInChI=1S/C23H19NO3S/c24-14-20-6-8-22(27-15-17-10-11-28-16-17)13-21(20)12-19(7-9-23(25)26)18-4-2-1-3-5-18/h1-6,8,10-13,16H,7,9,15H2,(H,25,26)/b19-12-
InChIKeyPDSHFGYPDFLPMG-UNOMPAQXSA-N
MW389.48 g/mol
LogP5.60
Rot. Bonds8

About (Z)-5-[2-cyano-5-(thiophen-3-ylmethoxy)phenyl]-4-phenylpent-4-enoic acid

(Z)-5-[2-cyano-5-(thiophen-3-ylmethoxy)phenyl]-4-phenylpent-4-enoic acid (PubChem CID 10739089) has the molecular formula C23H19NO3S and a molecular weight of 389.48 g/mol. Its IUPAC name is (Z)-5-[2-cyano-5-(thiophen-3-ylmethoxy)phenyl]-4-phenylpent-4-enoic acid.

Molecular Properties

Compound Name(Z)-5-[2-cyano-5-(thiophen-3-ylmethoxy)phenyl]-4-phenylpent-4-enoic acid
PubChem CID10739089
Molecular FormulaC23H19NO3S
Molecular Weight389.48 g/mol
Exact Mass389.11
IUPAC Name(Z)-5-[2-cyano-5-(thiophen-3-ylmethoxy)phenyl]-4-phenylpent-4-enoic acid
SMILESN#Cc1ccc(OCc2ccsc2)cc1/C=C(/CCC(=O)O)c1ccccc1
InChIInChI=1S/C23H19NO3S/c24-14-20-6-8-22(27-15-17-10-11-28-16-17)13-21(20)12-19(7-9-23(25)26)18-4-2-1-3-5-18/h1-6,8,10-13,16H,7,9,15H2,(H,25,26)/b19-12-
InChIKeyPDSHFGYPDFLPMG-UNOMPAQXSA-N
XLogP5.60
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.48
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-5-[2-cyano-5-(thiophen-3-ylmethoxy)phenyl]-4-phenylpent-4-enoic acid?
The IUPAC name of (Z)-5-[2-cyano-5-(thiophen-3-ylmethoxy)phenyl]-4-phenylpent-4-enoic acid (CID 10739089) is (Z)-5-[2-cyano-5-(thiophen-3-ylmethoxy)phenyl]-4-phenylpent-4-enoic acid.
What is the SMILES notation for (Z)-5-[2-cyano-5-(thiophen-3-ylmethoxy)phenyl]-4-phenylpent-4-enoic acid?
The canonical SMILES for (Z)-5-[2-cyano-5-(thiophen-3-ylmethoxy)phenyl]-4-phenylpent-4-enoic acid is N#Cc1ccc(OCc2ccsc2)cc1/C=C(/CCC(=O)O)c1ccccc1.
What is the InChIKey of (Z)-5-[2-cyano-5-(thiophen-3-ylmethoxy)phenyl]-4-phenylpent-4-enoic acid?
The InChIKey is PDSHFGYPDFLPMG-UNOMPAQXSA-N. The full InChI is InChI=1S/C23H19NO3S/c24-14-20-6-8-22(27-15-17-10-11-28-16-17)13-21(20)12-19(7-9-23(25)26)18-4-2-1-3-5-18/h1-6,8,10-13,16H,7,9,15H2,(H,25,26)/b19-12-.
What are the key properties of (Z)-5-[2-cyano-5-(thiophen-3-ylmethoxy)phenyl]-4-phenylpent-4-enoic acid?
(Z)-5-[2-cyano-5-(thiophen-3-ylmethoxy)phenyl]-4-phenylpent-4-enoic acid has a molecular weight of 389.48 g/mol, XLogP of 5.60, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-5-[2-cyano-5-(thiophen-3-ylmethoxy)phenyl]-4-phenylpent-4-enoic acid is sourced from PubChem (CID 10739089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).