(E)-3-[4-[(E)-1-(2-cyano-4-morpholin-4-ylphenyl)-2-cyclobutyl-2-(4-fluoro-2-methylphenyl)ethenyl]phenyl]prop-2-enoic acid

C33H31FN2O3 — CID 144718271

IUPAC(E)-3-[4-[(E)-1-(2-cyano-4-morpholin-4-ylphenyl)-2-cyclobutyl-2-(4-fluoro-2-methylphenyl)ethenyl]phenyl]prop-2-enoic acid
SMILESCc1cc(F)ccc1/C(=C(\c1ccc(/C=C/C(=O)O)cc1)c1ccc(N2CCOCC2)cc1C#N)C1CCC1
InChIInChI=1S/C33H31FN2O3/c1-22-19-27(34)10-12-29(22)32(24-3-2-4-24)33(25-8-5-23(6-9-25)7-14-31(37)38)30-13-11-28(20-26(30)21-35)36-15-17-39-18-16-36/h5-14,19-20,24H,2-4,15-18H2,1H3,(H,37,38)/b14-7+,33-32+
InChIKeyVTUSCVAWWZVOTE-VKHCRTIASA-N
MW522.62 g/mol
LogP6.70
Rot. Bonds7

About (E)-3-[4-[(E)-1-(2-cyano-4-morpholin-4-ylphenyl)-2-cyclobutyl-2-(4-fluoro-2-methylphenyl)ethenyl]phenyl]prop-2-enoic acid

(E)-3-[4-[(E)-1-(2-cyano-4-morpholin-4-ylphenyl)-2-cyclobutyl-2-(4-fluoro-2-methylphenyl)ethenyl]phenyl]prop-2-enoic acid (PubChem CID 144718271) has the molecular formula C33H31FN2O3 and a molecular weight of 522.62 g/mol. Its IUPAC name is (E)-3-[4-[(E)-1-(2-cyano-4-morpholin-4-ylphenyl)-2-cyclobutyl-2-(4-fluoro-2-methylphenyl)ethenyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[(E)-1-(2-cyano-4-morpholin-4-ylphenyl)-2-cyclobutyl-2-(4-fluoro-2-methylphenyl)ethenyl]phenyl]prop-2-enoic acid
PubChem CID144718271
Molecular FormulaC33H31FN2O3
Molecular Weight522.62 g/mol
Exact Mass522.23
IUPAC Name(E)-3-[4-[(E)-1-(2-cyano-4-morpholin-4-ylphenyl)-2-cyclobutyl-2-(4-fluoro-2-methylphenyl)ethenyl]phenyl]prop-2-enoic acid
SMILESCc1cc(F)ccc1/C(=C(\c1ccc(/C=C/C(=O)O)cc1)c1ccc(N2CCOCC2)cc1C#N)C1CCC1
InChIInChI=1S/C33H31FN2O3/c1-22-19-27(34)10-12-29(22)32(24-3-2-4-24)33(25-8-5-23(6-9-25)7-14-31(37)38)30-13-11-28(20-26(30)21-35)36-15-17-39-18-16-36/h5-14,19-20,24H,2-4,15-18H2,1H3,(H,37,38)/b14-7+,33-32+
InChIKeyVTUSCVAWWZVOTE-VKHCRTIASA-N
XLogP6.70
TPSA73.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.62
LogP ≤ 56.70
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 (E)-3-[4-[(E)-1-(2-cyano-4-morpholin-4-ylphenyl)-2-cyclobutyl-2-(4-fluoro-2-methylphenyl)ethenyl]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[(E)-1-(2-cyano-4-morpholin-4-ylphenyl)-2-cyclobutyl-2-(4-fluoro-2-methylphenyl)ethenyl]phenyl]prop-2-enoic acid (CID 144718271) is (E)-3-[4-[(E)-1-(2-cyano-4-morpholin-4-ylphenyl)-2-cyclobutyl-2-(4-fluoro-2-methylphenyl)ethenyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[(E)-1-(2-cyano-4-morpholin-4-ylphenyl)-2-cyclobutyl-2-(4-fluoro-2-methylphenyl)ethenyl]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[(E)-1-(2-cyano-4-morpholin-4-ylphenyl)-2-cyclobutyl-2-(4-fluoro-2-methylphenyl)ethenyl]phenyl]prop-2-enoic acid is Cc1cc(F)ccc1/C(=C(\c1ccc(/C=C/C(=O)O)cc1)c1ccc(N2CCOCC2)cc1C#N)C1CCC1.
What is the InChIKey of (E)-3-[4-[(E)-1-(2-cyano-4-morpholin-4-ylphenyl)-2-cyclobutyl-2-(4-fluoro-2-methylphenyl)ethenyl]phenyl]prop-2-enoic acid?
The InChIKey is VTUSCVAWWZVOTE-VKHCRTIASA-N. The full InChI is InChI=1S/C33H31FN2O3/c1-22-19-27(34)10-12-29(22)32(24-3-2-4-24)33(25-8-5-23(6-9-25)7-14-31(37)38)30-13-11-28(20-26(30)21-35)36-15-17-39-18-16-36/h5-14,19-20,24H,2-4,15-18H2,1H3,(H,37,38)/b14-7+,33-32+.
What are the key properties of (E)-3-[4-[(E)-1-(2-cyano-4-morpholin-4-ylphenyl)-2-cyclobutyl-2-(4-fluoro-2-methylphenyl)ethenyl]phenyl]prop-2-enoic acid?
(E)-3-[4-[(E)-1-(2-cyano-4-morpholin-4-ylphenyl)-2-cyclobutyl-2-(4-fluoro-2-methylphenyl)ethenyl]phenyl]prop-2-enoic acid has a molecular weight of 522.62 g/mol, XLogP of 6.70, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[(E)-1-(2-cyano-4-morpholin-4-ylphenyl)-2-cyclobutyl-2-(4-fluoro-2-methylphenyl)ethenyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 144718271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).