(E)-3-[4-[(E)-1-(4-morpholin-4-ylphenyl)-2-phenylbut-1-enyl]phenyl]prop-2-enoic acid

C29H29NO3 — CID 86271185

IUPAC(E)-3-[4-[(E)-1-(4-morpholin-4-ylphenyl)-2-phenylbut-1-enyl]phenyl]prop-2-enoic acid
SMILESCC/C(=C(/c1ccc(/C=C/C(=O)O)cc1)c1ccc(N2CCOCC2)cc1)c1ccccc1
InChIInChI=1S/C29H29NO3/c1-2-27(23-6-4-3-5-7-23)29(24-11-8-22(9-12-24)10-17-28(31)32)25-13-15-26(16-14-25)30-18-20-33-21-19-30/h3-17H,2,18-21H2,1H3,(H,31,32)/b17-10+,29-27+
InChIKeyWEMHSPZIGQIFCC-CIBXRSJISA-N
MW439.56 g/mol
LogP5.99
Rot. Bonds7

About (E)-3-[4-[(E)-1-(4-morpholin-4-ylphenyl)-2-phenylbut-1-enyl]phenyl]prop-2-enoic acid

(E)-3-[4-[(E)-1-(4-morpholin-4-ylphenyl)-2-phenylbut-1-enyl]phenyl]prop-2-enoic acid (PubChem CID 86271185) has the molecular formula C29H29NO3 and a molecular weight of 439.56 g/mol. Its IUPAC name is (E)-3-[4-[(E)-1-(4-morpholin-4-ylphenyl)-2-phenylbut-1-enyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[(E)-1-(4-morpholin-4-ylphenyl)-2-phenylbut-1-enyl]phenyl]prop-2-enoic acid
PubChem CID86271185
Molecular FormulaC29H29NO3
Molecular Weight439.56 g/mol
Exact Mass439.21
IUPAC Name(E)-3-[4-[(E)-1-(4-morpholin-4-ylphenyl)-2-phenylbut-1-enyl]phenyl]prop-2-enoic acid
SMILESCC/C(=C(/c1ccc(/C=C/C(=O)O)cc1)c1ccc(N2CCOCC2)cc1)c1ccccc1
InChIInChI=1S/C29H29NO3/c1-2-27(23-6-4-3-5-7-23)29(24-11-8-22(9-12-24)10-17-28(31)32)25-13-15-26(16-14-25)30-18-20-33-21-19-30/h3-17H,2,18-21H2,1H3,(H,31,32)/b17-10+,29-27+
InChIKeyWEMHSPZIGQIFCC-CIBXRSJISA-N
XLogP5.99
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.56
LogP ≤ 55.99
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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Related Compounds

CID 86271283
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CID 124148449
CID 124148449
CID 124148480
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CID 178322788
CID 178322788
CID 44341033
CID 44341033
CID 689494
CID 689494
CID 23157248
CID 23157248
CID 29018599
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CID 57987342
CID 57987342

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[(E)-1-(4-morpholin-4-ylphenyl)-2-phenylbut-1-enyl]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[(E)-1-(4-morpholin-4-ylphenyl)-2-phenylbut-1-enyl]phenyl]prop-2-enoic acid (CID 86271185) is (E)-3-[4-[(E)-1-(4-morpholin-4-ylphenyl)-2-phenylbut-1-enyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[(E)-1-(4-morpholin-4-ylphenyl)-2-phenylbut-1-enyl]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[(E)-1-(4-morpholin-4-ylphenyl)-2-phenylbut-1-enyl]phenyl]prop-2-enoic acid is CC/C(=C(/c1ccc(/C=C/C(=O)O)cc1)c1ccc(N2CCOCC2)cc1)c1ccccc1.
What is the InChIKey of (E)-3-[4-[(E)-1-(4-morpholin-4-ylphenyl)-2-phenylbut-1-enyl]phenyl]prop-2-enoic acid?
The InChIKey is WEMHSPZIGQIFCC-CIBXRSJISA-N. The full InChI is InChI=1S/C29H29NO3/c1-2-27(23-6-4-3-5-7-23)29(24-11-8-22(9-12-24)10-17-28(31)32)25-13-15-26(16-14-25)30-18-20-33-21-19-30/h3-17H,2,18-21H2,1H3,(H,31,32)/b17-10+,29-27+.
What are the key properties of (E)-3-[4-[(E)-1-(4-morpholin-4-ylphenyl)-2-phenylbut-1-enyl]phenyl]prop-2-enoic acid?
(E)-3-[4-[(E)-1-(4-morpholin-4-ylphenyl)-2-phenylbut-1-enyl]phenyl]prop-2-enoic acid has a molecular weight of 439.56 g/mol, XLogP of 5.99, 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)-1-(4-morpholin-4-ylphenyl)-2-phenylbut-1-enyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 86271185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).