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

C26H29NO4 — CID 66578237

IUPACethyl 1-[4-[4-[4-(4-hydroxybutyl)-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate
SMILESCCOC(=O)C1(c2ccc(-c3ccc(-c4onc(C)c4CCCCO)cc3)cc2)CC1
InChIInChI=1S/C26H29NO4/c1-3-30-25(29)26(15-16-26)22-13-11-20(12-14-22)19-7-9-21(10-8-19)24-23(6-4-5-17-28)18(2)27-31-24/h7-14,28H,3-6,15-17H2,1-2H3
InChIKeyGWZXGRGYEWXJSN-UHFFFAOYSA-N
MW419.52 g/mol
LogP5.23
Rot. Bonds9

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

ethyl 1-[4-[4-[4-(4-hydroxybutyl)-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate (PubChem CID 66578237) has the molecular formula C26H29NO4 and a molecular weight of 419.52 g/mol. Its IUPAC name is ethyl 1-[4-[4-[4-(4-hydroxybutyl)-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate.

Molecular Properties

Compound Nameethyl 1-[4-[4-[4-(4-hydroxybutyl)-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate
PubChem CID66578237
Molecular FormulaC26H29NO4
Molecular Weight419.52 g/mol
Exact Mass419.21
IUPAC Nameethyl 1-[4-[4-[4-(4-hydroxybutyl)-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate
SMILESCCOC(=O)C1(c2ccc(-c3ccc(-c4onc(C)c4CCCCO)cc3)cc2)CC1
InChIInChI=1S/C26H29NO4/c1-3-30-25(29)26(15-16-26)22-13-11-20(12-14-22)19-7-9-21(10-8-19)24-23(6-4-5-17-28)18(2)27-31-24/h7-14,28H,3-6,15-17H2,1-2H3
InChIKeyGWZXGRGYEWXJSN-UHFFFAOYSA-N
XLogP5.23
TPSA72.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.52
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[4-[4-[4-(4-hydroxybutyl)-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate?
The IUPAC name of ethyl 1-[4-[4-[4-(4-hydroxybutyl)-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate (CID 66578237) is ethyl 1-[4-[4-[4-(4-hydroxybutyl)-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate.
What is the SMILES notation for ethyl 1-[4-[4-[4-(4-hydroxybutyl)-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate?
The canonical SMILES for ethyl 1-[4-[4-[4-(4-hydroxybutyl)-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate is CCOC(=O)C1(c2ccc(-c3ccc(-c4onc(C)c4CCCCO)cc3)cc2)CC1.
What is the InChIKey of ethyl 1-[4-[4-[4-(4-hydroxybutyl)-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate?
The InChIKey is GWZXGRGYEWXJSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29NO4/c1-3-30-25(29)26(15-16-26)22-13-11-20(12-14-22)19-7-9-21(10-8-19)24-23(6-4-5-17-28)18(2)27-31-24/h7-14,28H,3-6,15-17H2,1-2H3.
What are the key properties of ethyl 1-[4-[4-[4-(4-hydroxybutyl)-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate?
ethyl 1-[4-[4-[4-(4-hydroxybutyl)-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate has a molecular weight of 419.52 g/mol, XLogP of 5.23, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[4-[4-[4-(4-hydroxybutyl)-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 66578237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).