ethyl 1-[[3-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2-oxazol-3-yl]phenyl]methylamino]cyclopropane-1-carboxylate

C31H32N2O4 — CID 163812118

IUPACethyl 1-[[3-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2-oxazol-3-yl]phenyl]methylamino]cyclopropane-1-carboxylate
SMILESCCOC(=O)C1(NCc2cccc(-c3cc(-c4ccc(-c5ccccc5C)c(COC)c4)on3)c2)CC1
InChIInChI=1S/C31H32N2O4/c1-4-36-30(34)31(14-15-31)32-19-22-9-7-10-23(16-22)28-18-29(37-33-28)24-12-13-27(25(17-24)20-35-3)26-11-6-5-8-21(26)2/h5-13,16-18,32H,4,14-15,19-20H2,1-3H3
InChIKeyNOENLNFWEQGKOZ-UHFFFAOYSA-N
MW496.61 g/mol
LogP6.32
Rot. Bonds10

About ethyl 1-[[3-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2-oxazol-3-yl]phenyl]methylamino]cyclopropane-1-carboxylate

ethyl 1-[[3-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2-oxazol-3-yl]phenyl]methylamino]cyclopropane-1-carboxylate (PubChem CID 163812118) has the molecular formula C31H32N2O4 and a molecular weight of 496.61 g/mol. Its IUPAC name is ethyl 1-[[3-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2-oxazol-3-yl]phenyl]methylamino]cyclopropane-1-carboxylate.

Molecular Properties

Compound Nameethyl 1-[[3-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2-oxazol-3-yl]phenyl]methylamino]cyclopropane-1-carboxylate
PubChem CID163812118
Molecular FormulaC31H32N2O4
Molecular Weight496.61 g/mol
Exact Mass496.24
IUPAC Nameethyl 1-[[3-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2-oxazol-3-yl]phenyl]methylamino]cyclopropane-1-carboxylate
SMILESCCOC(=O)C1(NCc2cccc(-c3cc(-c4ccc(-c5ccccc5C)c(COC)c4)on3)c2)CC1
InChIInChI=1S/C31H32N2O4/c1-4-36-30(34)31(14-15-31)32-19-22-9-7-10-23(16-22)28-18-29(37-33-28)24-12-13-27(25(17-24)20-35-3)26-11-6-5-8-21(26)2/h5-13,16-18,32H,4,14-15,19-20H2,1-3H3
InChIKeyNOENLNFWEQGKOZ-UHFFFAOYSA-N
XLogP6.32
TPSA73.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.61
LogP ≤ 56.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 1-[[3-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2-oxazol-3-yl]phenyl]methylamino]cyclopropane-1-carboxylate with MolForge

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Related Compounds

ethyl 3-[[2-[3-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]acetyl]amino]propanoate
CID 66677470
3-[3-(2-methoxyethoxymethyl)phenyl]-5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazole
CID 59495636
3-[[3-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methoxy]propanoic acid
CID 58066313
N-[[3-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]propan-2-amine
CID 66678507
2-[[2-[3-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]acetyl]amino]acetic acid
CID 58066203
1-[3-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]ethanone;propanoic acid
CID 143783914
4-[3-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]butane-1,2-diol
CID 58066205
3-[[3-[5-[4-(4-fluoro-2-methylphenyl)-3-(methoxymethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]propanoic acid
CID 130415276
1-[[3-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-4H-imidazol-2-yl]phenyl]methyl-methylamino]propan-2-one
CID 70843346
ethyl 1-(benzylamino)cyclooctane-1-carboxylate
CID 63524439
2-[[3-[5-[2-(methoxymethyl)-3-methyl-4-phenylphenyl]-1,2-oxazol-3-yl]phenyl]methoxy]ethanol
CID 142703553
methyl 3-methoxy-4-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]benzoate
CID 25255773

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[[3-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2-oxazol-3-yl]phenyl]methylamino]cyclopropane-1-carboxylate?
The IUPAC name of ethyl 1-[[3-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2-oxazol-3-yl]phenyl]methylamino]cyclopropane-1-carboxylate (CID 163812118) is ethyl 1-[[3-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2-oxazol-3-yl]phenyl]methylamino]cyclopropane-1-carboxylate.
What is the SMILES notation for ethyl 1-[[3-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2-oxazol-3-yl]phenyl]methylamino]cyclopropane-1-carboxylate?
The canonical SMILES for ethyl 1-[[3-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2-oxazol-3-yl]phenyl]methylamino]cyclopropane-1-carboxylate is CCOC(=O)C1(NCc2cccc(-c3cc(-c4ccc(-c5ccccc5C)c(COC)c4)on3)c2)CC1.
What is the InChIKey of ethyl 1-[[3-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2-oxazol-3-yl]phenyl]methylamino]cyclopropane-1-carboxylate?
The InChIKey is NOENLNFWEQGKOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N2O4/c1-4-36-30(34)31(14-15-31)32-19-22-9-7-10-23(16-22)28-18-29(37-33-28)24-12-13-27(25(17-24)20-35-3)26-11-6-5-8-21(26)2/h5-13,16-18,32H,4,14-15,19-20H2,1-3H3.
What are the key properties of ethyl 1-[[3-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2-oxazol-3-yl]phenyl]methylamino]cyclopropane-1-carboxylate?
ethyl 1-[[3-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2-oxazol-3-yl]phenyl]methylamino]cyclopropane-1-carboxylate has a molecular weight of 496.61 g/mol, XLogP of 6.32, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[[3-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2-oxazol-3-yl]phenyl]methylamino]cyclopropane-1-carboxylate is sourced from PubChem (CID 163812118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).