ethyl 2-[4-[(E)-2-ethoxyethenyl]-5-[(3-phenylmethoxycyclobutyl)amino]-1,2-benzoxazol-3-yl]acetate

C26H30N2O5 — CID 176741837

IUPACethyl 2-[4-[(E)-2-ethoxyethenyl]-5-[(3-phenylmethoxycyclobutyl)amino]-1,2-benzoxazol-3-yl]acetate
SMILESCCO/C=C/c1c(NC2CC(OCc3ccccc3)C2)ccc2onc(CC(=O)OCC)c12
InChIInChI=1S/C26H30N2O5/c1-3-30-13-12-21-22(10-11-24-26(21)23(28-33-24)16-25(29)31-4-2)27-19-14-20(15-19)32-17-18-8-6-5-7-9-18/h5-13,19-20,27H,3-4,14-17H2,1-2H3/b13-12+
InChIKeyMRMPCSFZUHBZAZ-OUKQBFOZSA-N
MW450.54 g/mol
LogP5.10
Rot. Bonds11

About ethyl 2-[4-[(E)-2-ethoxyethenyl]-5-[(3-phenylmethoxycyclobutyl)amino]-1,2-benzoxazol-3-yl]acetate

ethyl 2-[4-[(E)-2-ethoxyethenyl]-5-[(3-phenylmethoxycyclobutyl)amino]-1,2-benzoxazol-3-yl]acetate (PubChem CID 176741837) has the molecular formula C26H30N2O5 and a molecular weight of 450.54 g/mol. Its IUPAC name is ethyl 2-[4-[(E)-2-ethoxyethenyl]-5-[(3-phenylmethoxycyclobutyl)amino]-1,2-benzoxazol-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[(E)-2-ethoxyethenyl]-5-[(3-phenylmethoxycyclobutyl)amino]-1,2-benzoxazol-3-yl]acetate
PubChem CID176741837
Molecular FormulaC26H30N2O5
Molecular Weight450.54 g/mol
Exact Mass450.22
IUPAC Nameethyl 2-[4-[(E)-2-ethoxyethenyl]-5-[(3-phenylmethoxycyclobutyl)amino]-1,2-benzoxazol-3-yl]acetate
SMILESCCO/C=C/c1c(NC2CC(OCc3ccccc3)C2)ccc2onc(CC(=O)OCC)c12
InChIInChI=1S/C26H30N2O5/c1-3-30-13-12-21-22(10-11-24-26(21)23(28-33-24)16-25(29)31-4-2)27-19-14-20(15-19)32-17-18-8-6-5-7-9-18/h5-13,19-20,27H,3-4,14-17H2,1-2H3/b13-12+
InChIKeyMRMPCSFZUHBZAZ-OUKQBFOZSA-N
XLogP5.10
TPSA82.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.54
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Analyze ethyl 2-[4-[(E)-2-ethoxyethenyl]-5-[(3-phenylmethoxycyclobutyl)amino]-1,2-benzoxazol-3-yl]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 2-(5-ethyl-4-hydroxy-1,2-benzoxazol-3-yl)acetate
CID 167001401
ethyl 2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]benzo[e][1,2]benzoxazol-1-yl]acetate
CID 175625434
ethyl (2S,4R)-2-(2-ethoxy-2-oxoethyl)-4-phenylmethoxypyrrolidine-1-carboxylate
CID 10735531
(Z)-2-amino-3-[(3-phenylmethoxycyclobutyl)amino]but-2-enoic acid
CID 164920377
ethyl 2-phenylacetate
CID 7590
ethyl 2-[7-(2-methoxyethoxy)benzo[e][1,2]benzoxazol-1-yl]acetate
CID 167001179
ethyl 2-phenylacetate;hydrate
CID 141257001
3-phenylmethoxycyclobutane-1-carboxamide
CID 121012391
ethyl 2-[[(2R,3R,4S,5R)-3,4,5,6-tetrakis(phenylmethoxy)oxan-2-yl]methoxy]acetate
CID 142688383
ethyl 2-[(2S,4R)-1-naphthalen-2-ylsulfonyl-4-phenylmethoxypyrrolidin-2-yl]acetate
CID 56994672
ethyl 3-[(3aR,5S,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-oxopropanoate
CID 101017637
diethyl (E)-3-[(2S,3R,4R,5R)-3-hydroxy-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-yl]oxypent-2-enedioate
CID 102088505

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[(E)-2-ethoxyethenyl]-5-[(3-phenylmethoxycyclobutyl)amino]-1,2-benzoxazol-3-yl]acetate?
The IUPAC name of ethyl 2-[4-[(E)-2-ethoxyethenyl]-5-[(3-phenylmethoxycyclobutyl)amino]-1,2-benzoxazol-3-yl]acetate (CID 176741837) is ethyl 2-[4-[(E)-2-ethoxyethenyl]-5-[(3-phenylmethoxycyclobutyl)amino]-1,2-benzoxazol-3-yl]acetate.
What is the SMILES notation for ethyl 2-[4-[(E)-2-ethoxyethenyl]-5-[(3-phenylmethoxycyclobutyl)amino]-1,2-benzoxazol-3-yl]acetate?
The canonical SMILES for ethyl 2-[4-[(E)-2-ethoxyethenyl]-5-[(3-phenylmethoxycyclobutyl)amino]-1,2-benzoxazol-3-yl]acetate is CCO/C=C/c1c(NC2CC(OCc3ccccc3)C2)ccc2onc(CC(=O)OCC)c12.
What is the InChIKey of ethyl 2-[4-[(E)-2-ethoxyethenyl]-5-[(3-phenylmethoxycyclobutyl)amino]-1,2-benzoxazol-3-yl]acetate?
The InChIKey is MRMPCSFZUHBZAZ-OUKQBFOZSA-N. The full InChI is InChI=1S/C26H30N2O5/c1-3-30-13-12-21-22(10-11-24-26(21)23(28-33-24)16-25(29)31-4-2)27-19-14-20(15-19)32-17-18-8-6-5-7-9-18/h5-13,19-20,27H,3-4,14-17H2,1-2H3/b13-12+.
What are the key properties of ethyl 2-[4-[(E)-2-ethoxyethenyl]-5-[(3-phenylmethoxycyclobutyl)amino]-1,2-benzoxazol-3-yl]acetate?
ethyl 2-[4-[(E)-2-ethoxyethenyl]-5-[(3-phenylmethoxycyclobutyl)amino]-1,2-benzoxazol-3-yl]acetate has a molecular weight of 450.54 g/mol, XLogP of 5.10, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[(E)-2-ethoxyethenyl]-5-[(3-phenylmethoxycyclobutyl)amino]-1,2-benzoxazol-3-yl]acetate is sourced from PubChem (CID 176741837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).