(E)-3-[2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-[(2-methyl-1,3-oxazol-5-yl)methyl]imidazol-4-yl]prop-2-enoic acid

C31H30ClFN4O5 — CID 168817293

IUPAC(E)-3-[2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-[(2-methyl-1,3-oxazol-5-yl)methyl]imidazol-4-yl]prop-2-enoic acid
SMILESCc1ncc(Cn2c(/C=C/C(=O)O)cnc2CN2CCC(c3cccc4c3OC(C)(c3ccc(Cl)cc3F)O4)CC2)o1
InChIInChI=1S/C31H30ClFN4O5/c1-19-34-16-23(40-19)17-37-22(7-9-29(38)39)15-35-28(37)18-36-12-10-20(11-13-36)24-4-3-5-27-30(24)42-31(2,41-27)25-8-6-21(32)14-26(25)33/h3-9,14-16,20H,10-13,17-18H2,1-2H3,(H,38,39)/b9-7+
InChIKeyYWORUMVPKCASMR-VQHVLOKHSA-N
MW593.06 g/mol
LogP6.14
Rot. Bonds8

About (E)-3-[2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-[(2-methyl-1,3-oxazol-5-yl)methyl]imidazol-4-yl]prop-2-enoic acid

(E)-3-[2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-[(2-methyl-1,3-oxazol-5-yl)methyl]imidazol-4-yl]prop-2-enoic acid (PubChem CID 168817293) has the molecular formula C31H30ClFN4O5 and a molecular weight of 593.06 g/mol. Its IUPAC name is (E)-3-[2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-[(2-methyl-1,3-oxazol-5-yl)methyl]imidazol-4-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-[(2-methyl-1,3-oxazol-5-yl)methyl]imidazol-4-yl]prop-2-enoic acid
PubChem CID168817293
Molecular FormulaC31H30ClFN4O5
Molecular Weight593.06 g/mol
Exact Mass592.19
IUPAC Name(E)-3-[2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-[(2-methyl-1,3-oxazol-5-yl)methyl]imidazol-4-yl]prop-2-enoic acid
SMILESCc1ncc(Cn2c(/C=C/C(=O)O)cnc2CN2CCC(c3cccc4c3OC(C)(c3ccc(Cl)cc3F)O4)CC2)o1
InChIInChI=1S/C31H30ClFN4O5/c1-19-34-16-23(40-19)17-37-22(7-9-29(38)39)15-35-28(37)18-36-12-10-20(11-13-36)24-4-3-5-27-30(24)42-31(2,41-27)25-8-6-21(32)14-26(25)33/h3-9,14-16,20H,10-13,17-18H2,1-2H3,(H,38,39)/b9-7+
InChIKeyYWORUMVPKCASMR-VQHVLOKHSA-N
XLogP6.14
TPSA102.85 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.06
LogP ≤ 56.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-3-[2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-[(2-methyl-1,3-oxazol-5-yl)methyl]imidazol-4-yl]prop-2-enoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-[(2-methyl-1,3-oxazol-5-yl)methyl]imidazol-4-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-[(2-methyl-1,3-oxazol-5-yl)methyl]imidazol-4-yl]prop-2-enoic acid (CID 168817293) is (E)-3-[2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-[(2-methyl-1,3-oxazol-5-yl)methyl]imidazol-4-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-[(2-methyl-1,3-oxazol-5-yl)methyl]imidazol-4-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-[(2-methyl-1,3-oxazol-5-yl)methyl]imidazol-4-yl]prop-2-enoic acid is Cc1ncc(Cn2c(/C=C/C(=O)O)cnc2CN2CCC(c3cccc4c3OC(C)(c3ccc(Cl)cc3F)O4)CC2)o1.
What is the InChIKey of (E)-3-[2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-[(2-methyl-1,3-oxazol-5-yl)methyl]imidazol-4-yl]prop-2-enoic acid?
The InChIKey is YWORUMVPKCASMR-VQHVLOKHSA-N. The full InChI is InChI=1S/C31H30ClFN4O5/c1-19-34-16-23(40-19)17-37-22(7-9-29(38)39)15-35-28(37)18-36-12-10-20(11-13-36)24-4-3-5-27-30(24)42-31(2,41-27)25-8-6-21(32)14-26(25)33/h3-9,14-16,20H,10-13,17-18H2,1-2H3,(H,38,39)/b9-7+.
What are the key properties of (E)-3-[2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-[(2-methyl-1,3-oxazol-5-yl)methyl]imidazol-4-yl]prop-2-enoic acid?
(E)-3-[2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-[(2-methyl-1,3-oxazol-5-yl)methyl]imidazol-4-yl]prop-2-enoic acid has a molecular weight of 593.06 g/mol, XLogP of 6.14, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-[(2-methyl-1,3-oxazol-5-yl)methyl]imidazol-4-yl]prop-2-enoic acid is sourced from PubChem (CID 168817293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).