3-[4-[2-(2-chloro-4-fluorophenyl)-1-(2-cyano-4-morpholin-4-ylphenyl)-2-cyclobutylethenyl]phenyl]prop-2-enoic acid

C32H28ClFN2O3 — CID 123915161

IUPAC3-[4-[2-(2-chloro-4-fluorophenyl)-1-(2-cyano-4-morpholin-4-ylphenyl)-2-cyclobutylethenyl]phenyl]prop-2-enoic acid
SMILESN#Cc1cc(N2CCOCC2)ccc1C(=C(c1ccc(F)cc1Cl)C1CCC1)c1ccc(C=CC(=O)O)cc1
InChIInChI=1S/C32H28ClFN2O3/c33-29-19-25(34)9-11-28(29)32(22-2-1-3-22)31(23-7-4-21(5-8-23)6-13-30(37)38)27-12-10-26(18-24(27)20-35)36-14-16-39-17-15-36/h4-13,18-19,22H,1-3,14-17H2,(H,37,38)
InChIKeyRKKLLXOHTCZCBU-UHFFFAOYSA-N
MW543.04 g/mol
LogP7.04
Rot. Bonds7

About 3-[4-[2-(2-chloro-4-fluorophenyl)-1-(2-cyano-4-morpholin-4-ylphenyl)-2-cyclobutylethenyl]phenyl]prop-2-enoic acid

3-[4-[2-(2-chloro-4-fluorophenyl)-1-(2-cyano-4-morpholin-4-ylphenyl)-2-cyclobutylethenyl]phenyl]prop-2-enoic acid (PubChem CID 123915161) has the molecular formula C32H28ClFN2O3 and a molecular weight of 543.04 g/mol. Its IUPAC name is 3-[4-[2-(2-chloro-4-fluorophenyl)-1-(2-cyano-4-morpholin-4-ylphenyl)-2-cyclobutylethenyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[4-[2-(2-chloro-4-fluorophenyl)-1-(2-cyano-4-morpholin-4-ylphenyl)-2-cyclobutylethenyl]phenyl]prop-2-enoic acid
PubChem CID123915161
Molecular FormulaC32H28ClFN2O3
Molecular Weight543.04 g/mol
Exact Mass542.18
IUPAC Name3-[4-[2-(2-chloro-4-fluorophenyl)-1-(2-cyano-4-morpholin-4-ylphenyl)-2-cyclobutylethenyl]phenyl]prop-2-enoic acid
SMILESN#Cc1cc(N2CCOCC2)ccc1C(=C(c1ccc(F)cc1Cl)C1CCC1)c1ccc(C=CC(=O)O)cc1
InChIInChI=1S/C32H28ClFN2O3/c33-29-19-25(34)9-11-28(29)32(22-2-1-3-22)31(23-7-4-21(5-8-23)6-13-30(37)38)27-12-10-26(18-24(27)20-35)36-14-16-39-17-15-36/h4-13,18-19,22H,1-3,14-17H2,(H,37,38)
InChIKeyRKKLLXOHTCZCBU-UHFFFAOYSA-N
XLogP7.04
TPSA73.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.04
LogP ≤ 57.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-(2-chloro-4-fluorophenyl)-1-(2-cyano-4-morpholin-4-ylphenyl)-2-cyclobutylethenyl]phenyl]prop-2-enoic acid?
The IUPAC name of 3-[4-[2-(2-chloro-4-fluorophenyl)-1-(2-cyano-4-morpholin-4-ylphenyl)-2-cyclobutylethenyl]phenyl]prop-2-enoic acid (CID 123915161) is 3-[4-[2-(2-chloro-4-fluorophenyl)-1-(2-cyano-4-morpholin-4-ylphenyl)-2-cyclobutylethenyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[4-[2-(2-chloro-4-fluorophenyl)-1-(2-cyano-4-morpholin-4-ylphenyl)-2-cyclobutylethenyl]phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[4-[2-(2-chloro-4-fluorophenyl)-1-(2-cyano-4-morpholin-4-ylphenyl)-2-cyclobutylethenyl]phenyl]prop-2-enoic acid is N#Cc1cc(N2CCOCC2)ccc1C(=C(c1ccc(F)cc1Cl)C1CCC1)c1ccc(C=CC(=O)O)cc1.
What is the InChIKey of 3-[4-[2-(2-chloro-4-fluorophenyl)-1-(2-cyano-4-morpholin-4-ylphenyl)-2-cyclobutylethenyl]phenyl]prop-2-enoic acid?
The InChIKey is RKKLLXOHTCZCBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28ClFN2O3/c33-29-19-25(34)9-11-28(29)32(22-2-1-3-22)31(23-7-4-21(5-8-23)6-13-30(37)38)27-12-10-26(18-24(27)20-35)36-14-16-39-17-15-36/h4-13,18-19,22H,1-3,14-17H2,(H,37,38).
What are the key properties of 3-[4-[2-(2-chloro-4-fluorophenyl)-1-(2-cyano-4-morpholin-4-ylphenyl)-2-cyclobutylethenyl]phenyl]prop-2-enoic acid?
3-[4-[2-(2-chloro-4-fluorophenyl)-1-(2-cyano-4-morpholin-4-ylphenyl)-2-cyclobutylethenyl]phenyl]prop-2-enoic acid has a molecular weight of 543.04 g/mol, XLogP of 7.04, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-(2-chloro-4-fluorophenyl)-1-(2-cyano-4-morpholin-4-ylphenyl)-2-cyclobutylethenyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 123915161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).