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

C31H28N4O3 — CID 66579408

IUPACethyl 1-[4-[4-[3-methyl-4-[(5-phenyltriazol-1-yl)methyl]-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate
SMILESCCOC(=O)C1(c2ccc(-c3ccc(-c4onc(C)c4Cn4nncc4-c4ccccc4)cc3)cc2)CC1
InChIInChI=1S/C31H28N4O3/c1-3-37-30(36)31(17-18-31)26-15-13-23(14-16-26)22-9-11-25(12-10-22)29-27(21(2)33-38-29)20-35-28(19-32-34-35)24-7-5-4-6-8-24/h4-16,19H,3,17-18,20H2,1-2H3
InChIKeyBAOSYAPRNGFBLY-UHFFFAOYSA-N
MW504.59 g/mol
LogP6.22
Rot. Bonds8

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

ethyl 1-[4-[4-[3-methyl-4-[(5-phenyltriazol-1-yl)methyl]-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate (PubChem CID 66579408) has the molecular formula C31H28N4O3 and a molecular weight of 504.59 g/mol. Its IUPAC name is ethyl 1-[4-[4-[3-methyl-4-[(5-phenyltriazol-1-yl)methyl]-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate.

Molecular Properties

Compound Nameethyl 1-[4-[4-[3-methyl-4-[(5-phenyltriazol-1-yl)methyl]-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate
PubChem CID66579408
Molecular FormulaC31H28N4O3
Molecular Weight504.59 g/mol
Exact Mass504.22
IUPAC Nameethyl 1-[4-[4-[3-methyl-4-[(5-phenyltriazol-1-yl)methyl]-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate
SMILESCCOC(=O)C1(c2ccc(-c3ccc(-c4onc(C)c4Cn4nncc4-c4ccccc4)cc3)cc2)CC1
InChIInChI=1S/C31H28N4O3/c1-3-37-30(36)31(17-18-31)26-15-13-23(14-16-26)22-9-11-25(12-10-22)29-27(21(2)33-38-29)20-35-28(19-32-34-35)24-7-5-4-6-8-24/h4-16,19H,3,17-18,20H2,1-2H3
InChIKeyBAOSYAPRNGFBLY-UHFFFAOYSA-N
XLogP6.22
TPSA83.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.59
LogP ≤ 56.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[4-[4-[3-methyl-4-[(5-phenyltriazol-1-yl)methyl]-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate?
The IUPAC name of ethyl 1-[4-[4-[3-methyl-4-[(5-phenyltriazol-1-yl)methyl]-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate (CID 66579408) is ethyl 1-[4-[4-[3-methyl-4-[(5-phenyltriazol-1-yl)methyl]-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate.
What is the SMILES notation for ethyl 1-[4-[4-[3-methyl-4-[(5-phenyltriazol-1-yl)methyl]-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate?
The canonical SMILES for ethyl 1-[4-[4-[3-methyl-4-[(5-phenyltriazol-1-yl)methyl]-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate is CCOC(=O)C1(c2ccc(-c3ccc(-c4onc(C)c4Cn4nncc4-c4ccccc4)cc3)cc2)CC1.
What is the InChIKey of ethyl 1-[4-[4-[3-methyl-4-[(5-phenyltriazol-1-yl)methyl]-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate?
The InChIKey is BAOSYAPRNGFBLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28N4O3/c1-3-37-30(36)31(17-18-31)26-15-13-23(14-16-26)22-9-11-25(12-10-22)29-27(21(2)33-38-29)20-35-28(19-32-34-35)24-7-5-4-6-8-24/h4-16,19H,3,17-18,20H2,1-2H3.
What are the key properties of ethyl 1-[4-[4-[3-methyl-4-[(5-phenyltriazol-1-yl)methyl]-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate?
ethyl 1-[4-[4-[3-methyl-4-[(5-phenyltriazol-1-yl)methyl]-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate has a molecular weight of 504.59 g/mol, XLogP of 6.22, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[4-[4-[3-methyl-4-[(5-phenyltriazol-1-yl)methyl]-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 66579408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).