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

C28H32N2O3 — CID 66578699

IUPACethyl 1-[4-[4-[4-(hex-5-en-2-ylamino)-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate
SMILESC=CCCC(C)Nc1c(C)noc1-c1ccc(-c2ccc(C3(C(=O)OCC)CC3)cc2)cc1
InChIInChI=1S/C28H32N2O3/c1-5-7-8-19(3)29-25-20(4)30-33-26(25)23-11-9-21(10-12-23)22-13-15-24(16-14-22)28(17-18-28)27(31)32-6-2/h5,9-16,19,29H,1,6-8,17-18H2,2-4H3
InChIKeyACQJFYAUJJVKKI-UHFFFAOYSA-N
MW444.58 g/mol
LogP6.68
Rot. Bonds10

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

ethyl 1-[4-[4-[4-(hex-5-en-2-ylamino)-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate (PubChem CID 66578699) has the molecular formula C28H32N2O3 and a molecular weight of 444.58 g/mol. Its IUPAC name is ethyl 1-[4-[4-[4-(hex-5-en-2-ylamino)-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate.

Molecular Properties

Compound Nameethyl 1-[4-[4-[4-(hex-5-en-2-ylamino)-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate
PubChem CID66578699
Molecular FormulaC28H32N2O3
Molecular Weight444.58 g/mol
Exact Mass444.24
IUPAC Nameethyl 1-[4-[4-[4-(hex-5-en-2-ylamino)-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate
SMILESC=CCCC(C)Nc1c(C)noc1-c1ccc(-c2ccc(C3(C(=O)OCC)CC3)cc2)cc1
InChIInChI=1S/C28H32N2O3/c1-5-7-8-19(3)29-25-20(4)30-33-26(25)23-11-9-21(10-12-23)22-13-15-24(16-14-22)28(17-18-28)27(31)32-6-2/h5,9-16,19,29H,1,6-8,17-18H2,2-4H3
InChIKeyACQJFYAUJJVKKI-UHFFFAOYSA-N
XLogP6.68
TPSA64.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.58
LogP ≤ 56.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Launch Full Analysis

Related Compounds

ethyl 1-[4-[4-[4-(methoxycarbonylamino)-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate
CID 67523518
ethyl 1-[4-[4-[4-[[(1R)-1-cyclopropylethoxy]carbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate
CID 66659887
ethyl 1-[4-[4-[4-(1,3-diphenylpropylamino)-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate
CID 66579431
ethyl 2-[1-[4-[4-[4-(5-hydroxypentan-2-ylamino)-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropyl]acetate
CID 66578760
ethyl 1-[4-[4-[3-methyl-4-[(1-methylcyclopentyl)oxycarbonylamino]-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate
CID 70813934
ethyl 1-[4-[4-[3-methyl-4-(3-phenylpropanoylamino)-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate
CID 66578355
ethyl 1-[4-[4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-oxazol-5-yl]phenyl]phenyl]cyclobutane-1-carboxylate
CID 66660334
1-[4-[4-[4-[4-(2-chlorophenyl)butan-2-ylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
CID 51352005
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-[4-[[(1R)-1-(3-bromophenyl)ethoxy]carbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate
CID 118059223
ethyl 1-[4-[4-(3-methyl-4-pentyl-1,2-oxazol-5-yl)phenyl]phenyl]cyclopropane-1-carboxylate
CID 66579962
ethyl 1-[4-[4-[4-(4-hydroxybutyl)-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate
CID 66578237

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[4-[4-[4-(hex-5-en-2-ylamino)-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate?
The IUPAC name of ethyl 1-[4-[4-[4-(hex-5-en-2-ylamino)-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate (CID 66578699) is ethyl 1-[4-[4-[4-(hex-5-en-2-ylamino)-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate.
What is the SMILES notation for ethyl 1-[4-[4-[4-(hex-5-en-2-ylamino)-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate?
The canonical SMILES for ethyl 1-[4-[4-[4-(hex-5-en-2-ylamino)-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate is C=CCCC(C)Nc1c(C)noc1-c1ccc(-c2ccc(C3(C(=O)OCC)CC3)cc2)cc1.
What is the InChIKey of ethyl 1-[4-[4-[4-(hex-5-en-2-ylamino)-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate?
The InChIKey is ACQJFYAUJJVKKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N2O3/c1-5-7-8-19(3)29-25-20(4)30-33-26(25)23-11-9-21(10-12-23)22-13-15-24(16-14-22)28(17-18-28)27(31)32-6-2/h5,9-16,19,29H,1,6-8,17-18H2,2-4H3.
What are the key properties of ethyl 1-[4-[4-[4-(hex-5-en-2-ylamino)-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate?
ethyl 1-[4-[4-[4-(hex-5-en-2-ylamino)-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate has a molecular weight of 444.58 g/mol, XLogP of 6.68, 10 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-(hex-5-en-2-ylamino)-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 66578699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).