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

C32H28ClFN2O3 — CID 140753667

IUPAC(E)-3-[4-[(E)-2-(2-chloro-4-fluorophenyl)-2-cyclobutyl-1-(2-isocyano-4-morpholin-4-ylphenyl)ethenyl]phenyl]prop-2-enoic acid
SMILES[C-]#[N+]c1cc(N2CCOCC2)ccc1/C(=C(/c1ccc(F)cc1Cl)C1CCC1)c1ccc(/C=C/C(=O)O)cc1
InChIInChI=1S/C32H28ClFN2O3/c1-35-29-20-25(36-15-17-39-18-16-36)11-13-27(29)32(23-8-5-21(6-9-23)7-14-30(37)38)31(22-3-2-4-22)26-12-10-24(34)19-28(26)33/h5-14,19-20,22H,2-4,15-18H2,(H,37,38)/b14-7+,32-31+
InChIKeyUZPUJUAPHKNPFZ-KULMLISQSA-N
MW543.04 g/mol
LogP7.72
Rot. Bonds7

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

(E)-3-[4-[(E)-2-(2-chloro-4-fluorophenyl)-2-cyclobutyl-1-(2-isocyano-4-morpholin-4-ylphenyl)ethenyl]phenyl]prop-2-enoic acid (PubChem CID 140753667) has the molecular formula C32H28ClFN2O3 and a molecular weight of 543.04 g/mol. Its IUPAC name is (E)-3-[4-[(E)-2-(2-chloro-4-fluorophenyl)-2-cyclobutyl-1-(2-isocyano-4-morpholin-4-ylphenyl)ethenyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[(E)-2-(2-chloro-4-fluorophenyl)-2-cyclobutyl-1-(2-isocyano-4-morpholin-4-ylphenyl)ethenyl]phenyl]prop-2-enoic acid
PubChem CID140753667
Molecular FormulaC32H28ClFN2O3
Molecular Weight543.04 g/mol
Exact Mass542.18
IUPAC Name(E)-3-[4-[(E)-2-(2-chloro-4-fluorophenyl)-2-cyclobutyl-1-(2-isocyano-4-morpholin-4-ylphenyl)ethenyl]phenyl]prop-2-enoic acid
SMILES[C-]#[N+]c1cc(N2CCOCC2)ccc1/C(=C(/c1ccc(F)cc1Cl)C1CCC1)c1ccc(/C=C/C(=O)O)cc1
InChIInChI=1S/C32H28ClFN2O3/c1-35-29-20-25(36-15-17-39-18-16-36)11-13-27(29)32(23-8-5-21(6-9-23)7-14-30(37)38)31(22-3-2-4-22)26-12-10-24(34)19-28(26)33/h5-14,19-20,22H,2-4,15-18H2,(H,37,38)/b14-7+,32-31+
InChIKeyUZPUJUAPHKNPFZ-KULMLISQSA-N
XLogP7.72
TPSA54.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.04
LogP ≤ 57.72
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': 'Carbo_cation/anion', '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 (E)-3-[4-[(E)-2-(2-chloro-4-fluorophenyl)-2-cyclobutyl-1-(2-isocyano-4-morpholin-4-ylphenyl)ethenyl]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[(E)-2-(2-chloro-4-fluorophenyl)-2-cyclobutyl-1-(2-isocyano-4-morpholin-4-ylphenyl)ethenyl]phenyl]prop-2-enoic acid (CID 140753667) is (E)-3-[4-[(E)-2-(2-chloro-4-fluorophenyl)-2-cyclobutyl-1-(2-isocyano-4-morpholin-4-ylphenyl)ethenyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[(E)-2-(2-chloro-4-fluorophenyl)-2-cyclobutyl-1-(2-isocyano-4-morpholin-4-ylphenyl)ethenyl]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[(E)-2-(2-chloro-4-fluorophenyl)-2-cyclobutyl-1-(2-isocyano-4-morpholin-4-ylphenyl)ethenyl]phenyl]prop-2-enoic acid is [C-]#[N+]c1cc(N2CCOCC2)ccc1/C(=C(/c1ccc(F)cc1Cl)C1CCC1)c1ccc(/C=C/C(=O)O)cc1.
What is the InChIKey of (E)-3-[4-[(E)-2-(2-chloro-4-fluorophenyl)-2-cyclobutyl-1-(2-isocyano-4-morpholin-4-ylphenyl)ethenyl]phenyl]prop-2-enoic acid?
The InChIKey is UZPUJUAPHKNPFZ-KULMLISQSA-N. The full InChI is InChI=1S/C32H28ClFN2O3/c1-35-29-20-25(36-15-17-39-18-16-36)11-13-27(29)32(23-8-5-21(6-9-23)7-14-30(37)38)31(22-3-2-4-22)26-12-10-24(34)19-28(26)33/h5-14,19-20,22H,2-4,15-18H2,(H,37,38)/b14-7+,32-31+.
What are the key properties of (E)-3-[4-[(E)-2-(2-chloro-4-fluorophenyl)-2-cyclobutyl-1-(2-isocyano-4-morpholin-4-ylphenyl)ethenyl]phenyl]prop-2-enoic acid?
(E)-3-[4-[(E)-2-(2-chloro-4-fluorophenyl)-2-cyclobutyl-1-(2-isocyano-4-morpholin-4-ylphenyl)ethenyl]phenyl]prop-2-enoic acid has a molecular weight of 543.04 g/mol, XLogP of 7.72, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[(E)-2-(2-chloro-4-fluorophenyl)-2-cyclobutyl-1-(2-isocyano-4-morpholin-4-ylphenyl)ethenyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 140753667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).