(3E)-2-[[4-[(5-methyl-2-propan-2-yl-1,3-oxazol-4-yl)methoxy]phenyl]methyl]-3-propoxyiminobutanoic acid

C22H30N2O5 — CID 11463785

IUPAC(3E)-2-[[4-[(5-methyl-2-propan-2-yl-1,3-oxazol-4-yl)methoxy]phenyl]methyl]-3-propoxyiminobutanoic acid
SMILESCCCO/N=C(\C)C(Cc1ccc(OCc2nc(C(C)C)oc2C)cc1)C(=O)O
InChIInChI=1S/C22H30N2O5/c1-6-11-28-24-15(4)19(22(25)26)12-17-7-9-18(10-8-17)27-13-20-16(5)29-21(23-20)14(2)3/h7-10,14,19H,6,11-13H2,1-5H3,(H,25,26)/b24-15+
InChIKeyAYVUYHUXEIXGSQ-BUVRLJJBSA-N
MW402.49 g/mol
LogP4.73
Rot. Bonds11

About (3E)-2-[[4-[(5-methyl-2-propan-2-yl-1,3-oxazol-4-yl)methoxy]phenyl]methyl]-3-propoxyiminobutanoic acid

(3E)-2-[[4-[(5-methyl-2-propan-2-yl-1,3-oxazol-4-yl)methoxy]phenyl]methyl]-3-propoxyiminobutanoic acid (PubChem CID 11463785) has the molecular formula C22H30N2O5 and a molecular weight of 402.49 g/mol. Its IUPAC name is (3E)-2-[[4-[(5-methyl-2-propan-2-yl-1,3-oxazol-4-yl)methoxy]phenyl]methyl]-3-propoxyiminobutanoic acid.

Molecular Properties

Compound Name(3E)-2-[[4-[(5-methyl-2-propan-2-yl-1,3-oxazol-4-yl)methoxy]phenyl]methyl]-3-propoxyiminobutanoic acid
PubChem CID11463785
Molecular FormulaC22H30N2O5
Molecular Weight402.49 g/mol
Exact Mass402.22
IUPAC Name(3E)-2-[[4-[(5-methyl-2-propan-2-yl-1,3-oxazol-4-yl)methoxy]phenyl]methyl]-3-propoxyiminobutanoic acid
SMILESCCCO/N=C(\C)C(Cc1ccc(OCc2nc(C(C)C)oc2C)cc1)C(=O)O
InChIInChI=1S/C22H30N2O5/c1-6-11-28-24-15(4)19(22(25)26)12-17-7-9-18(10-8-17)27-13-20-16(5)29-21(23-20)14(2)3/h7-10,14,19H,6,11-13H2,1-5H3,(H,25,26)/b24-15+
InChIKeyAYVUYHUXEIXGSQ-BUVRLJJBSA-N
XLogP4.73
TPSA94.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.49
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3E)-2-[[4-[(5-methyl-2-propan-2-yl-1,3-oxazol-4-yl)methoxy]phenyl]methyl]-3-propoxyiminobutanoic acid?
The IUPAC name of (3E)-2-[[4-[(5-methyl-2-propan-2-yl-1,3-oxazol-4-yl)methoxy]phenyl]methyl]-3-propoxyiminobutanoic acid (CID 11463785) is (3E)-2-[[4-[(5-methyl-2-propan-2-yl-1,3-oxazol-4-yl)methoxy]phenyl]methyl]-3-propoxyiminobutanoic acid.
What is the SMILES notation for (3E)-2-[[4-[(5-methyl-2-propan-2-yl-1,3-oxazol-4-yl)methoxy]phenyl]methyl]-3-propoxyiminobutanoic acid?
The canonical SMILES for (3E)-2-[[4-[(5-methyl-2-propan-2-yl-1,3-oxazol-4-yl)methoxy]phenyl]methyl]-3-propoxyiminobutanoic acid is CCCO/N=C(\C)C(Cc1ccc(OCc2nc(C(C)C)oc2C)cc1)C(=O)O.
What is the InChIKey of (3E)-2-[[4-[(5-methyl-2-propan-2-yl-1,3-oxazol-4-yl)methoxy]phenyl]methyl]-3-propoxyiminobutanoic acid?
The InChIKey is AYVUYHUXEIXGSQ-BUVRLJJBSA-N. The full InChI is InChI=1S/C22H30N2O5/c1-6-11-28-24-15(4)19(22(25)26)12-17-7-9-18(10-8-17)27-13-20-16(5)29-21(23-20)14(2)3/h7-10,14,19H,6,11-13H2,1-5H3,(H,25,26)/b24-15+.
What are the key properties of (3E)-2-[[4-[(5-methyl-2-propan-2-yl-1,3-oxazol-4-yl)methoxy]phenyl]methyl]-3-propoxyiminobutanoic acid?
(3E)-2-[[4-[(5-methyl-2-propan-2-yl-1,3-oxazol-4-yl)methoxy]phenyl]methyl]-3-propoxyiminobutanoic acid has a molecular weight of 402.49 g/mol, XLogP of 4.73, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-2-[[4-[(5-methyl-2-propan-2-yl-1,3-oxazol-4-yl)methoxy]phenyl]methyl]-3-propoxyiminobutanoic acid is sourced from PubChem (CID 11463785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).