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

C32H29ClN2O3 — CID 123266620

IUPAC3-[4-[2-(2-chloro-4-cyanophenyl)-2-cyclobutyl-1-(4-morpholin-4-ylphenyl)ethenyl]phenyl]prop-2-enoic acid
SMILESN#Cc1ccc(C(=C(c2ccc(C=CC(=O)O)cc2)c2ccc(N3CCOCC3)cc2)C2CCC2)c(Cl)c1
InChIInChI=1S/C32H29ClN2O3/c33-29-20-23(21-34)6-14-28(29)32(24-2-1-3-24)31(25-8-4-22(5-9-25)7-15-30(36)37)26-10-12-27(13-11-26)35-16-18-38-19-17-35/h4-15,20,24H,1-3,16-19H2,(H,36,37)
InChIKeyPLSGPOIMAFASLM-UHFFFAOYSA-N
MW525.05 g/mol
LogP6.91
Rot. Bonds7

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

3-[4-[2-(2-chloro-4-cyanophenyl)-2-cyclobutyl-1-(4-morpholin-4-ylphenyl)ethenyl]phenyl]prop-2-enoic acid (PubChem CID 123266620) has the molecular formula C32H29ClN2O3 and a molecular weight of 525.05 g/mol. Its IUPAC name is 3-[4-[2-(2-chloro-4-cyanophenyl)-2-cyclobutyl-1-(4-morpholin-4-ylphenyl)ethenyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[4-[2-(2-chloro-4-cyanophenyl)-2-cyclobutyl-1-(4-morpholin-4-ylphenyl)ethenyl]phenyl]prop-2-enoic acid
PubChem CID123266620
Molecular FormulaC32H29ClN2O3
Molecular Weight525.05 g/mol
Exact Mass524.19
IUPAC Name3-[4-[2-(2-chloro-4-cyanophenyl)-2-cyclobutyl-1-(4-morpholin-4-ylphenyl)ethenyl]phenyl]prop-2-enoic acid
SMILESN#Cc1ccc(C(=C(c2ccc(C=CC(=O)O)cc2)c2ccc(N3CCOCC3)cc2)C2CCC2)c(Cl)c1
InChIInChI=1S/C32H29ClN2O3/c33-29-20-23(21-34)6-14-28(29)32(24-2-1-3-24)31(25-8-4-22(5-9-25)7-15-30(36)37)26-10-12-27(13-11-26)35-16-18-38-19-17-35/h4-15,20,24H,1-3,16-19H2,(H,36,37)
InChIKeyPLSGPOIMAFASLM-UHFFFAOYSA-N
XLogP6.91
TPSA73.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.05
LogP ≤ 56.91
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-cyanophenyl)-2-cyclobutyl-1-(4-morpholin-4-ylphenyl)ethenyl]phenyl]prop-2-enoic acid?
The IUPAC name of 3-[4-[2-(2-chloro-4-cyanophenyl)-2-cyclobutyl-1-(4-morpholin-4-ylphenyl)ethenyl]phenyl]prop-2-enoic acid (CID 123266620) is 3-[4-[2-(2-chloro-4-cyanophenyl)-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-cyanophenyl)-2-cyclobutyl-1-(4-morpholin-4-ylphenyl)ethenyl]phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[4-[2-(2-chloro-4-cyanophenyl)-2-cyclobutyl-1-(4-morpholin-4-ylphenyl)ethenyl]phenyl]prop-2-enoic acid is N#Cc1ccc(C(=C(c2ccc(C=CC(=O)O)cc2)c2ccc(N3CCOCC3)cc2)C2CCC2)c(Cl)c1.
What is the InChIKey of 3-[4-[2-(2-chloro-4-cyanophenyl)-2-cyclobutyl-1-(4-morpholin-4-ylphenyl)ethenyl]phenyl]prop-2-enoic acid?
The InChIKey is PLSGPOIMAFASLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29ClN2O3/c33-29-20-23(21-34)6-14-28(29)32(24-2-1-3-24)31(25-8-4-22(5-9-25)7-15-30(36)37)26-10-12-27(13-11-26)35-16-18-38-19-17-35/h4-15,20,24H,1-3,16-19H2,(H,36,37).
What are the key properties of 3-[4-[2-(2-chloro-4-cyanophenyl)-2-cyclobutyl-1-(4-morpholin-4-ylphenyl)ethenyl]phenyl]prop-2-enoic acid?
3-[4-[2-(2-chloro-4-cyanophenyl)-2-cyclobutyl-1-(4-morpholin-4-ylphenyl)ethenyl]phenyl]prop-2-enoic acid has a molecular weight of 525.05 g/mol, XLogP of 6.91, 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-cyanophenyl)-2-cyclobutyl-1-(4-morpholin-4-ylphenyl)ethenyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 123266620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).