ethyl 4-[[[3-(2-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl-prop-2-enylcarbamoyl]amino]benzoate

C24H27N3O5 — CID 42790386

IUPACethyl 4-[[[3-(2-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl-prop-2-enylcarbamoyl]amino]benzoate
SMILESC=CCN(CC1CC(c2ccccc2OC)=NO1)C(=O)Nc1ccc(C(=O)OCC)cc1
InChIInChI=1S/C24H27N3O5/c1-4-14-27(24(29)25-18-12-10-17(11-13-18)23(28)31-5-2)16-19-15-21(26-32-19)20-8-6-7-9-22(20)30-3/h4,6-13,19H,1,5,14-16H2,2-3H3,(H,25,29)
InChIKeyXULFPNZJFGRPSV-UHFFFAOYSA-N
MW437.50 g/mol
LogP4.09
Rot. Bonds9

About ethyl 4-[[[3-(2-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl-prop-2-enylcarbamoyl]amino]benzoate

ethyl 4-[[[3-(2-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl-prop-2-enylcarbamoyl]amino]benzoate (PubChem CID 42790386) has the molecular formula C24H27N3O5 and a molecular weight of 437.50 g/mol. Its IUPAC name is ethyl 4-[[[3-(2-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl-prop-2-enylcarbamoyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[[3-(2-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl-prop-2-enylcarbamoyl]amino]benzoate
PubChem CID42790386
Molecular FormulaC24H27N3O5
Molecular Weight437.50 g/mol
Exact Mass437.20
IUPAC Nameethyl 4-[[[3-(2-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl-prop-2-enylcarbamoyl]amino]benzoate
SMILESC=CCN(CC1CC(c2ccccc2OC)=NO1)C(=O)Nc1ccc(C(=O)OCC)cc1
InChIInChI=1S/C24H27N3O5/c1-4-14-27(24(29)25-18-12-10-17(11-13-18)23(28)31-5-2)16-19-15-21(26-32-19)20-8-6-7-9-22(20)30-3/h4,6-13,19H,1,5,14-16H2,2-3H3,(H,25,29)
InChIKeyXULFPNZJFGRPSV-UHFFFAOYSA-N
XLogP4.09
TPSA89.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.50
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl 4-[[[3-(2-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl-prop-2-enylcarbamoyl]amino]benzoate with MolForge

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Related Compounds

ethyl 4-[[[(5R)-3-phenyl-4,5-dihydro-1,2-oxazol-5-yl]methyl-prop-2-enylcarbamoyl]amino]benzoate
CID 7418919
3-ethyl-1-[[3-(2-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1-prop-2-enylurea
CID 42790380
N-[[3-(2-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-prop-2-enylpropanamide
CID 42816003
N-[[3-(2-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-2-phenyl-N-prop-2-enylbutanamide
CID 42790003
ethyl 4-[[methyl-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]carbamoyl]amino]benzoate
CID 42790505
N-[[3-(2-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-4-methyl-N-prop-2-enylbenzamide
CID 42793709
1-[(2-fluorophenyl)methyl]-1-[[3-(2-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-(3-methylphenyl)urea
CID 42790400
ethyl 4-[benzyl-[[(5S)-3-(2-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-4-oxobutanoate
CID 7356159
ethyl 4-[[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl-prop-2-enylcarbamoyl]amino]benzoate
CID 3274368
N-benzyl-4-fluoro-N-[[3-(2-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]benzamide
CID 42789979
3-benzyl-1-[[(5S)-3-phenyl-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1-prop-2-enylurea
CID 7399757
1-[(2,4-difluorophenyl)methyl]-1-[[3-(2-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-naphthalen-1-ylurea
CID 42790410

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[[3-(2-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl-prop-2-enylcarbamoyl]amino]benzoate?
The IUPAC name of ethyl 4-[[[3-(2-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl-prop-2-enylcarbamoyl]amino]benzoate (CID 42790386) is ethyl 4-[[[3-(2-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl-prop-2-enylcarbamoyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[[3-(2-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl-prop-2-enylcarbamoyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[[3-(2-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl-prop-2-enylcarbamoyl]amino]benzoate is C=CCN(CC1CC(c2ccccc2OC)=NO1)C(=O)Nc1ccc(C(=O)OCC)cc1.
What is the InChIKey of ethyl 4-[[[3-(2-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl-prop-2-enylcarbamoyl]amino]benzoate?
The InChIKey is XULFPNZJFGRPSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O5/c1-4-14-27(24(29)25-18-12-10-17(11-13-18)23(28)31-5-2)16-19-15-21(26-32-19)20-8-6-7-9-22(20)30-3/h4,6-13,19H,1,5,14-16H2,2-3H3,(H,25,29).
What are the key properties of ethyl 4-[[[3-(2-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl-prop-2-enylcarbamoyl]amino]benzoate?
ethyl 4-[[[3-(2-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl-prop-2-enylcarbamoyl]amino]benzoate has a molecular weight of 437.50 g/mol, XLogP of 4.09, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[[3-(2-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl-prop-2-enylcarbamoyl]amino]benzoate is sourced from PubChem (CID 42790386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).