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

C27H31NO3 — CID 66579962

IUPACethyl 1-[4-[4-(3-methyl-4-pentyl-1,2-oxazol-5-yl)phenyl]phenyl]cyclopropane-1-carboxylate
SMILESCCCCCc1c(C)noc1-c1ccc(-c2ccc(C3(C(=O)OCC)CC3)cc2)cc1
InChIInChI=1S/C27H31NO3/c1-4-6-7-8-24-19(3)28-31-25(24)22-11-9-20(10-12-22)21-13-15-23(16-14-21)27(17-18-27)26(29)30-5-2/h9-16H,4-8,17-18H2,1-3H3
InChIKeyBDGHSYJZOJPGJO-UHFFFAOYSA-N
MW417.55 g/mol
LogP6.64
Rot. Bonds9

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

ethyl 1-[4-[4-(3-methyl-4-pentyl-1,2-oxazol-5-yl)phenyl]phenyl]cyclopropane-1-carboxylate (PubChem CID 66579962) has the molecular formula C27H31NO3 and a molecular weight of 417.55 g/mol. Its IUPAC name is ethyl 1-[4-[4-(3-methyl-4-pentyl-1,2-oxazol-5-yl)phenyl]phenyl]cyclopropane-1-carboxylate.

Molecular Properties

Compound Nameethyl 1-[4-[4-(3-methyl-4-pentyl-1,2-oxazol-5-yl)phenyl]phenyl]cyclopropane-1-carboxylate
PubChem CID66579962
Molecular FormulaC27H31NO3
Molecular Weight417.55 g/mol
Exact Mass417.23
IUPAC Nameethyl 1-[4-[4-(3-methyl-4-pentyl-1,2-oxazol-5-yl)phenyl]phenyl]cyclopropane-1-carboxylate
SMILESCCCCCc1c(C)noc1-c1ccc(-c2ccc(C3(C(=O)OCC)CC3)cc2)cc1
InChIInChI=1S/C27H31NO3/c1-4-6-7-8-24-19(3)28-31-25(24)22-11-9-20(10-12-22)21-13-15-23(16-14-21)27(17-18-27)26(29)30-5-2/h9-16H,4-8,17-18H2,1-3H3
InChIKeyBDGHSYJZOJPGJO-UHFFFAOYSA-N
XLogP6.64
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.55
LogP ≤ 56.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl 1-[4-[4-(3-methyl-4-pentyl-1,2-oxazol-5-yl)phenyl]phenyl]cyclopropane-1-carboxylate with MolForge

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Related Compounds

ethyl 1-[4-[4-[4-(4-hydroxybutyl)-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate
CID 66578237
ethyl 1-[4-[4-[4-[3-(N-ethylanilino)-3-oxopropyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate
CID 66578752
ethyl 1-[4-[4-[4-(methoxycarbonylamino)-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate
CID 67523518
ethyl 1-[4-[4-[3-methyl-4-[[[(2R)-2-phenylpropyl]amino]methyl]-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate
CID 66577468
ethyl 1-[4-[4-[3-methyl-4-(2-methyl-3-phenylsulfanylpropyl)-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate
CID 158210025
ethyl 1-[4-[4-[4-[(Z)-2,2-difluoro-4-hydroxy-4-phenylbut-3-enyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate
CID 66577260
ethyl 1-[4-[4-[4-[(Z)-4-hydroxy-2-methyl-4-phenylbut-3-enyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate
CID 66577272
ethyl 1-[4-[4-[4-[(2S)-2-hydroxy-2-[(1R)-1-phenylethoxy]ethyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate
CID 66578335
ethyl 1-[4-[4-[3-methyl-4-[(5-phenyltriazol-1-yl)methyl]-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate
CID 66579408
ethyl 1-[4-[4-[3-methyl-4-[[6-(2-phenylethoxy)-2-pyridinyl]methyl]-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate
CID 161400736
ethyl 1-[4-[4-[3-methyl-4-[(4-phenylpyrimidin-2-yl)methyl]-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate
CID 159453569
ethyl 1-[4-[4-[4-[cyclopropyl(ethoxycarbonyl)amino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate
CID 67479375

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[4-[4-(3-methyl-4-pentyl-1,2-oxazol-5-yl)phenyl]phenyl]cyclopropane-1-carboxylate?
The IUPAC name of ethyl 1-[4-[4-(3-methyl-4-pentyl-1,2-oxazol-5-yl)phenyl]phenyl]cyclopropane-1-carboxylate (CID 66579962) is ethyl 1-[4-[4-(3-methyl-4-pentyl-1,2-oxazol-5-yl)phenyl]phenyl]cyclopropane-1-carboxylate.
What is the SMILES notation for ethyl 1-[4-[4-(3-methyl-4-pentyl-1,2-oxazol-5-yl)phenyl]phenyl]cyclopropane-1-carboxylate?
The canonical SMILES for ethyl 1-[4-[4-(3-methyl-4-pentyl-1,2-oxazol-5-yl)phenyl]phenyl]cyclopropane-1-carboxylate is CCCCCc1c(C)noc1-c1ccc(-c2ccc(C3(C(=O)OCC)CC3)cc2)cc1.
What is the InChIKey of ethyl 1-[4-[4-(3-methyl-4-pentyl-1,2-oxazol-5-yl)phenyl]phenyl]cyclopropane-1-carboxylate?
The InChIKey is BDGHSYJZOJPGJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31NO3/c1-4-6-7-8-24-19(3)28-31-25(24)22-11-9-20(10-12-22)21-13-15-23(16-14-21)27(17-18-27)26(29)30-5-2/h9-16H,4-8,17-18H2,1-3H3.
What are the key properties of ethyl 1-[4-[4-(3-methyl-4-pentyl-1,2-oxazol-5-yl)phenyl]phenyl]cyclopropane-1-carboxylate?
ethyl 1-[4-[4-(3-methyl-4-pentyl-1,2-oxazol-5-yl)phenyl]phenyl]cyclopropane-1-carboxylate has a molecular weight of 417.55 g/mol, XLogP of 6.64, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[4-[4-(3-methyl-4-pentyl-1,2-oxazol-5-yl)phenyl]phenyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 66579962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).