ethyl 2-[1-[4-[4-[4-[1-hydroxy-3-(4-methoxyphenyl)propyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropyl]acetate

C33H35NO5 — CID 66578633

IUPACethyl 2-[1-[4-[4-[4-[1-hydroxy-3-(4-methoxyphenyl)propyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropyl]acetate
SMILESCCOC(=O)CC1(c2ccc(-c3ccc(-c4onc(C)c4C(O)CCc4ccc(OC)cc4)cc3)cc2)CC1
InChIInChI=1S/C33H35NO5/c1-4-38-30(36)21-33(19-20-33)27-14-12-25(13-15-27)24-8-10-26(11-9-24)32-31(22(2)34-39-32)29(35)18-7-23-5-16-28(37-3)17-6-23/h5-6,8-17,29,35H,4,7,18-21H2,1-3H3
InChIKeyOYWFLETYOLSRFM-UHFFFAOYSA-N
MW525.65 g/mol
LogP6.98
Rot. Bonds11

About ethyl 2-[1-[4-[4-[4-[1-hydroxy-3-(4-methoxyphenyl)propyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropyl]acetate

ethyl 2-[1-[4-[4-[4-[1-hydroxy-3-(4-methoxyphenyl)propyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropyl]acetate (PubChem CID 66578633) has the molecular formula C33H35NO5 and a molecular weight of 525.65 g/mol. Its IUPAC name is ethyl 2-[1-[4-[4-[4-[1-hydroxy-3-(4-methoxyphenyl)propyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropyl]acetate.

Molecular Properties

Compound Nameethyl 2-[1-[4-[4-[4-[1-hydroxy-3-(4-methoxyphenyl)propyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropyl]acetate
PubChem CID66578633
Molecular FormulaC33H35NO5
Molecular Weight525.65 g/mol
Exact Mass525.25
IUPAC Nameethyl 2-[1-[4-[4-[4-[1-hydroxy-3-(4-methoxyphenyl)propyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropyl]acetate
SMILESCCOC(=O)CC1(c2ccc(-c3ccc(-c4onc(C)c4C(O)CCc4ccc(OC)cc4)cc3)cc2)CC1
InChIInChI=1S/C33H35NO5/c1-4-38-30(36)21-33(19-20-33)27-14-12-25(13-15-27)24-8-10-26(11-9-24)32-31(22(2)34-39-32)29(35)18-7-23-5-16-28(37-3)17-6-23/h5-6,8-17,29,35H,4,7,18-21H2,1-3H3
InChIKeyOYWFLETYOLSRFM-UHFFFAOYSA-N
XLogP6.98
TPSA81.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.65
LogP ≤ 56.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[1-[4-[4-[4-[1-hydroxy-3-(4-methoxyphenyl)propyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropyl]acetate?
The IUPAC name of ethyl 2-[1-[4-[4-[4-[1-hydroxy-3-(4-methoxyphenyl)propyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropyl]acetate (CID 66578633) is ethyl 2-[1-[4-[4-[4-[1-hydroxy-3-(4-methoxyphenyl)propyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropyl]acetate.
What is the SMILES notation for ethyl 2-[1-[4-[4-[4-[1-hydroxy-3-(4-methoxyphenyl)propyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropyl]acetate?
The canonical SMILES for ethyl 2-[1-[4-[4-[4-[1-hydroxy-3-(4-methoxyphenyl)propyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropyl]acetate is CCOC(=O)CC1(c2ccc(-c3ccc(-c4onc(C)c4C(O)CCc4ccc(OC)cc4)cc3)cc2)CC1.
What is the InChIKey of ethyl 2-[1-[4-[4-[4-[1-hydroxy-3-(4-methoxyphenyl)propyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropyl]acetate?
The InChIKey is OYWFLETYOLSRFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35NO5/c1-4-38-30(36)21-33(19-20-33)27-14-12-25(13-15-27)24-8-10-26(11-9-24)32-31(22(2)34-39-32)29(35)18-7-23-5-16-28(37-3)17-6-23/h5-6,8-17,29,35H,4,7,18-21H2,1-3H3.
What are the key properties of ethyl 2-[1-[4-[4-[4-[1-hydroxy-3-(4-methoxyphenyl)propyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropyl]acetate?
ethyl 2-[1-[4-[4-[4-[1-hydroxy-3-(4-methoxyphenyl)propyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropyl]acetate has a molecular weight of 525.65 g/mol, XLogP of 6.98, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[1-[4-[4-[4-[1-hydroxy-3-(4-methoxyphenyl)propyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropyl]acetate is sourced from PubChem (CID 66578633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).