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

C31H29ClFNO3 — CID 123986808

IUPAC3-[4-[2-(2-chloro-4-fluorophenyl)-2-cyclobutyl-1-(4-morpholin-4-ylphenyl)ethenyl]phenyl]prop-2-enoic acid
SMILESO=C(O)C=Cc1ccc(C(=C(c2ccc(F)cc2Cl)C2CCC2)c2ccc(N3CCOCC3)cc2)cc1
InChIInChI=1S/C31H29ClFNO3/c32-28-20-25(33)11-14-27(28)31(22-2-1-3-22)30(23-7-4-21(5-8-23)6-15-29(35)36)24-9-12-26(13-10-24)34-16-18-37-19-17-34/h4-15,20,22H,1-3,16-19H2,(H,35,36)
InChIKeyBABMWFOOGHAEJJ-UHFFFAOYSA-N
MW518.03 g/mol
LogP7.17
Rot. Bonds7

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

3-[4-[2-(2-chloro-4-fluorophenyl)-2-cyclobutyl-1-(4-morpholin-4-ylphenyl)ethenyl]phenyl]prop-2-enoic acid (PubChem CID 123986808) has the molecular formula C31H29ClFNO3 and a molecular weight of 518.03 g/mol. Its IUPAC name is 3-[4-[2-(2-chloro-4-fluorophenyl)-2-cyclobutyl-1-(4-morpholin-4-ylphenyl)ethenyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[4-[2-(2-chloro-4-fluorophenyl)-2-cyclobutyl-1-(4-morpholin-4-ylphenyl)ethenyl]phenyl]prop-2-enoic acid
PubChem CID123986808
Molecular FormulaC31H29ClFNO3
Molecular Weight518.03 g/mol
Exact Mass517.18
IUPAC Name3-[4-[2-(2-chloro-4-fluorophenyl)-2-cyclobutyl-1-(4-morpholin-4-ylphenyl)ethenyl]phenyl]prop-2-enoic acid
SMILESO=C(O)C=Cc1ccc(C(=C(c2ccc(F)cc2Cl)C2CCC2)c2ccc(N3CCOCC3)cc2)cc1
InChIInChI=1S/C31H29ClFNO3/c32-28-20-25(33)11-14-27(28)31(22-2-1-3-22)30(23-7-4-21(5-8-23)6-15-29(35)36)24-9-12-26(13-10-24)34-16-18-37-19-17-34/h4-15,20,22H,1-3,16-19H2,(H,35,36)
InChIKeyBABMWFOOGHAEJJ-UHFFFAOYSA-N
XLogP7.17
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.03
LogP ≤ 57.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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)-2-cyclobutyl-1-(4-morpholin-4-ylphenyl)ethenyl]phenyl]prop-2-enoic acid?
The IUPAC name of 3-[4-[2-(2-chloro-4-fluorophenyl)-2-cyclobutyl-1-(4-morpholin-4-ylphenyl)ethenyl]phenyl]prop-2-enoic acid (CID 123986808) is 3-[4-[2-(2-chloro-4-fluorophenyl)-2-cyclobutyl-1-(4-morpholin-4-ylphenyl)ethenyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[4-[2-(2-chloro-4-fluorophenyl)-2-cyclobutyl-1-(4-morpholin-4-ylphenyl)ethenyl]phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[4-[2-(2-chloro-4-fluorophenyl)-2-cyclobutyl-1-(4-morpholin-4-ylphenyl)ethenyl]phenyl]prop-2-enoic acid is O=C(O)C=Cc1ccc(C(=C(c2ccc(F)cc2Cl)C2CCC2)c2ccc(N3CCOCC3)cc2)cc1.
What is the InChIKey of 3-[4-[2-(2-chloro-4-fluorophenyl)-2-cyclobutyl-1-(4-morpholin-4-ylphenyl)ethenyl]phenyl]prop-2-enoic acid?
The InChIKey is BABMWFOOGHAEJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29ClFNO3/c32-28-20-25(33)11-14-27(28)31(22-2-1-3-22)30(23-7-4-21(5-8-23)6-15-29(35)36)24-9-12-26(13-10-24)34-16-18-37-19-17-34/h4-15,20,22H,1-3,16-19H2,(H,35,36).
What are the key properties of 3-[4-[2-(2-chloro-4-fluorophenyl)-2-cyclobutyl-1-(4-morpholin-4-ylphenyl)ethenyl]phenyl]prop-2-enoic acid?
3-[4-[2-(2-chloro-4-fluorophenyl)-2-cyclobutyl-1-(4-morpholin-4-ylphenyl)ethenyl]phenyl]prop-2-enoic acid has a molecular weight of 518.03 g/mol, XLogP of 7.17, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-(2-chloro-4-fluorophenyl)-2-cyclobutyl-1-(4-morpholin-4-ylphenyl)ethenyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 123986808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).