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

C32H29ClN4O4 — CID 66579242

IUPACethyl 1-[4-[4-[4-[[1-[(2-chlorophenyl)methyl]triazol-4-yl]-hydroxymethyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate
SMILESCCOC(=O)C1(c2ccc(-c3ccc(-c4onc(C)c4C(O)c4cn(Cc5ccccc5Cl)nn4)cc3)cc2)CC1
InChIInChI=1S/C32H29ClN4O4/c1-3-40-31(39)32(16-17-32)25-14-12-22(13-15-25)21-8-10-23(11-9-21)30-28(20(2)35-41-30)29(38)27-19-37(36-34-27)18-24-6-4-5-7-26(24)33/h4-15,19,29,38H,3,16-18H2,1-2H3
InChIKeyVKOHQBKFUSJBSI-UHFFFAOYSA-N
MW569.06 g/mol
LogP6.29
Rot. Bonds9

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

ethyl 1-[4-[4-[4-[[1-[(2-chlorophenyl)methyl]triazol-4-yl]-hydroxymethyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate (PubChem CID 66579242) has the molecular formula C32H29ClN4O4 and a molecular weight of 569.06 g/mol. Its IUPAC name is ethyl 1-[4-[4-[4-[[1-[(2-chlorophenyl)methyl]triazol-4-yl]-hydroxymethyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate.

Molecular Properties

Compound Nameethyl 1-[4-[4-[4-[[1-[(2-chlorophenyl)methyl]triazol-4-yl]-hydroxymethyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate
PubChem CID66579242
Molecular FormulaC32H29ClN4O4
Molecular Weight569.06 g/mol
Exact Mass568.19
IUPAC Nameethyl 1-[4-[4-[4-[[1-[(2-chlorophenyl)methyl]triazol-4-yl]-hydroxymethyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate
SMILESCCOC(=O)C1(c2ccc(-c3ccc(-c4onc(C)c4C(O)c4cn(Cc5ccccc5Cl)nn4)cc3)cc2)CC1
InChIInChI=1S/C32H29ClN4O4/c1-3-40-31(39)32(16-17-32)25-14-12-22(13-15-25)21-8-10-23(11-9-21)30-28(20(2)35-41-30)29(38)27-19-37(36-34-27)18-24-6-4-5-7-26(24)33/h4-15,19,29,38H,3,16-18H2,1-2H3
InChIKeyVKOHQBKFUSJBSI-UHFFFAOYSA-N
XLogP6.29
TPSA103.27 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.06
LogP ≤ 56.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[4-[4-[4-[[1-[(2-chlorophenyl)methyl]triazol-4-yl]-hydroxymethyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate?
The IUPAC name of ethyl 1-[4-[4-[4-[[1-[(2-chlorophenyl)methyl]triazol-4-yl]-hydroxymethyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate (CID 66579242) is ethyl 1-[4-[4-[4-[[1-[(2-chlorophenyl)methyl]triazol-4-yl]-hydroxymethyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate.
What is the SMILES notation for ethyl 1-[4-[4-[4-[[1-[(2-chlorophenyl)methyl]triazol-4-yl]-hydroxymethyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate?
The canonical SMILES for ethyl 1-[4-[4-[4-[[1-[(2-chlorophenyl)methyl]triazol-4-yl]-hydroxymethyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate is CCOC(=O)C1(c2ccc(-c3ccc(-c4onc(C)c4C(O)c4cn(Cc5ccccc5Cl)nn4)cc3)cc2)CC1.
What is the InChIKey of ethyl 1-[4-[4-[4-[[1-[(2-chlorophenyl)methyl]triazol-4-yl]-hydroxymethyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate?
The InChIKey is VKOHQBKFUSJBSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29ClN4O4/c1-3-40-31(39)32(16-17-32)25-14-12-22(13-15-25)21-8-10-23(11-9-21)30-28(20(2)35-41-30)29(38)27-19-37(36-34-27)18-24-6-4-5-7-26(24)33/h4-15,19,29,38H,3,16-18H2,1-2H3.
What are the key properties of ethyl 1-[4-[4-[4-[[1-[(2-chlorophenyl)methyl]triazol-4-yl]-hydroxymethyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate?
ethyl 1-[4-[4-[4-[[1-[(2-chlorophenyl)methyl]triazol-4-yl]-hydroxymethyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate has a molecular weight of 569.06 g/mol, XLogP of 6.29, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[4-[4-[4-[[1-[(2-chlorophenyl)methyl]triazol-4-yl]-hydroxymethyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 66579242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).