ethyl 1-[4-[4-[4-(1-amino-2-oxo-3-phenylpropyl)-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate

C31H30N2O4 — CID 66578101

IUPACethyl 1-[4-[4-[4-(1-amino-2-oxo-3-phenylpropyl)-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate
SMILESCCOC(=O)C1(c2ccc(-c3ccc(-c4onc(C)c4C(N)C(=O)Cc4ccccc4)cc3)cc2)CC1
InChIInChI=1S/C31H30N2O4/c1-3-36-30(35)31(17-18-31)25-15-13-23(14-16-25)22-9-11-24(12-10-22)29-27(20(2)33-37-29)28(32)26(34)19-21-7-5-4-6-8-21/h4-16,28H,3,17-19,32H2,1-2H3
InChIKeyRWCIKNIUXAIDOO-UHFFFAOYSA-N
MW494.59 g/mol
LogP5.72
Rot. Bonds9

About ethyl 1-[4-[4-[4-(1-amino-2-oxo-3-phenylpropyl)-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate

ethyl 1-[4-[4-[4-(1-amino-2-oxo-3-phenylpropyl)-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate (PubChem CID 66578101) has the molecular formula C31H30N2O4 and a molecular weight of 494.59 g/mol. Its IUPAC name is ethyl 1-[4-[4-[4-(1-amino-2-oxo-3-phenylpropyl)-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate.

Molecular Properties

Compound Nameethyl 1-[4-[4-[4-(1-amino-2-oxo-3-phenylpropyl)-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate
PubChem CID66578101
Molecular FormulaC31H30N2O4
Molecular Weight494.59 g/mol
Exact Mass494.22
IUPAC Nameethyl 1-[4-[4-[4-(1-amino-2-oxo-3-phenylpropyl)-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate
SMILESCCOC(=O)C1(c2ccc(-c3ccc(-c4onc(C)c4C(N)C(=O)Cc4ccccc4)cc3)cc2)CC1
InChIInChI=1S/C31H30N2O4/c1-3-36-30(35)31(17-18-31)25-15-13-23(14-16-25)22-9-11-24(12-10-22)29-27(20(2)33-37-29)28(32)26(34)19-21-7-5-4-6-8-21/h4-16,28H,3,17-19,32H2,1-2H3
InChIKeyRWCIKNIUXAIDOO-UHFFFAOYSA-N
XLogP5.72
TPSA95.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.59
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[4-[4-[4-(1-amino-2-oxo-3-phenylpropyl)-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate?
The IUPAC name of ethyl 1-[4-[4-[4-(1-amino-2-oxo-3-phenylpropyl)-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate (CID 66578101) is ethyl 1-[4-[4-[4-(1-amino-2-oxo-3-phenylpropyl)-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate.
What is the SMILES notation for ethyl 1-[4-[4-[4-(1-amino-2-oxo-3-phenylpropyl)-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate?
The canonical SMILES for ethyl 1-[4-[4-[4-(1-amino-2-oxo-3-phenylpropyl)-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate is CCOC(=O)C1(c2ccc(-c3ccc(-c4onc(C)c4C(N)C(=O)Cc4ccccc4)cc3)cc2)CC1.
What is the InChIKey of ethyl 1-[4-[4-[4-(1-amino-2-oxo-3-phenylpropyl)-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate?
The InChIKey is RWCIKNIUXAIDOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30N2O4/c1-3-36-30(35)31(17-18-31)25-15-13-23(14-16-25)22-9-11-24(12-10-22)29-27(20(2)33-37-29)28(32)26(34)19-21-7-5-4-6-8-21/h4-16,28H,3,17-19,32H2,1-2H3.
What are the key properties of ethyl 1-[4-[4-[4-(1-amino-2-oxo-3-phenylpropyl)-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate?
ethyl 1-[4-[4-[4-(1-amino-2-oxo-3-phenylpropyl)-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate has a molecular weight of 494.59 g/mol, XLogP of 5.72, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[4-[4-[4-(1-amino-2-oxo-3-phenylpropyl)-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 66578101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).