3-(ethoxyamino)-4-[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]but-3-enoic acid

C24H26N2O5 — CID 90834060

IUPAC3-(ethoxyamino)-4-[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]but-3-enoic acid
SMILESCCONC(=Cc1cccc(OCCc2nc(-c3ccccc3)oc2C)c1)CC(=O)O
InChIInChI=1S/C24H26N2O5/c1-3-30-26-20(16-23(27)28)14-18-8-7-11-21(15-18)29-13-12-22-17(2)31-24(25-22)19-9-5-4-6-10-19/h4-11,14-15,26H,3,12-13,16H2,1-2H3,(H,27,28)
InChIKeyKHTBNHVRCVOXST-UHFFFAOYSA-N
MW422.48 g/mol
LogP4.63
Rot. Bonds11

About 3-(ethoxyamino)-4-[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]but-3-enoic acid

3-(ethoxyamino)-4-[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]but-3-enoic acid (PubChem CID 90834060) has the molecular formula C24H26N2O5 and a molecular weight of 422.48 g/mol. Its IUPAC name is 3-(ethoxyamino)-4-[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]but-3-enoic acid.

Molecular Properties

Compound Name3-(ethoxyamino)-4-[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]but-3-enoic acid
PubChem CID90834060
Molecular FormulaC24H26N2O5
Molecular Weight422.48 g/mol
Exact Mass422.18
IUPAC Name3-(ethoxyamino)-4-[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]but-3-enoic acid
SMILESCCONC(=Cc1cccc(OCCc2nc(-c3ccccc3)oc2C)c1)CC(=O)O
InChIInChI=1S/C24H26N2O5/c1-3-30-26-20(16-23(27)28)14-18-8-7-11-21(15-18)29-13-12-22-17(2)31-24(25-22)19-9-5-4-6-10-19/h4-11,14-15,26H,3,12-13,16H2,1-2H3,(H,27,28)
InChIKeyKHTBNHVRCVOXST-UHFFFAOYSA-N
XLogP4.63
TPSA93.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.48
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[(3R,4R)-1-ethoxycarbonyl-4-[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]pyrrolidin-3-yl]acetic acid
CID 10073789
5-methyl-2-phenyl-4-[2-(3-propylphenoxy)ethyl]-1,3-oxazole
CID 23402836
3-[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanal
CID 58977434
1-[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propan-2-one
CID 59067238
2-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl-[(E)-2-phenylethenyl]sulfonylamino]acetic acid
CID 22087557
2-[4-[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]-1-propoxycarbonyl-2,5-dihydropyrrol-3-yl]acetic acid
CID 10323285
2-[(3S,4S)-4-[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]-1-propoxycarbonylpyrrolidin-3-yl]acetic acid
CID 59026497
2-[benzyl-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]amino]acetic acid
CID 16739272
ethyl 2-formamido-3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoate
CID 139706656
3-[2-[(ethoxycarbonylamino)methyl]-4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoic acid
CID 58979424
ethyl 2-[6-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-2,3-dihydro-1-benzofuran-3-yl]acetate
CID 142856087
ethyl 2-[2-butyl-4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenoxy]acetate
CID 69312031

Frequently Asked Questions

What is the IUPAC name of 3-(ethoxyamino)-4-[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]but-3-enoic acid?
The IUPAC name of 3-(ethoxyamino)-4-[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]but-3-enoic acid (CID 90834060) is 3-(ethoxyamino)-4-[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]but-3-enoic acid.
What is the SMILES notation for 3-(ethoxyamino)-4-[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]but-3-enoic acid?
The canonical SMILES for 3-(ethoxyamino)-4-[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]but-3-enoic acid is CCONC(=Cc1cccc(OCCc2nc(-c3ccccc3)oc2C)c1)CC(=O)O.
What is the InChIKey of 3-(ethoxyamino)-4-[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]but-3-enoic acid?
The InChIKey is KHTBNHVRCVOXST-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N2O5/c1-3-30-26-20(16-23(27)28)14-18-8-7-11-21(15-18)29-13-12-22-17(2)31-24(25-22)19-9-5-4-6-10-19/h4-11,14-15,26H,3,12-13,16H2,1-2H3,(H,27,28).
What are the key properties of 3-(ethoxyamino)-4-[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]but-3-enoic acid?
3-(ethoxyamino)-4-[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]but-3-enoic acid has a molecular weight of 422.48 g/mol, XLogP of 4.63, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(ethoxyamino)-4-[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]but-3-enoic acid is sourced from PubChem (CID 90834060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).