cyclohex-3-en-1-ylmethyl 3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]prop-2-enoate

C23H27NO5 — CID 76859705

IUPACcyclohex-3-en-1-ylmethyl 3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]prop-2-enoate
SMILESCOc1cc(C=CC(=O)OCC2CC=CCC2)ccc1OCc1c(C)noc1C
InChIInChI=1S/C23H27NO5/c1-16-20(17(2)29-24-16)15-27-21-11-9-18(13-22(21)26-3)10-12-23(25)28-14-19-7-5-4-6-8-19/h4-5,9-13,19H,6-8,14-15H2,1-3H3
InChIKeyALCFSIZYEXKTLS-UHFFFAOYSA-N
MW397.47 g/mol
LogP4.79
Rot. Bonds8

About cyclohex-3-en-1-ylmethyl 3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]prop-2-enoate

cyclohex-3-en-1-ylmethyl 3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]prop-2-enoate (PubChem CID 76859705) has the molecular formula C23H27NO5 and a molecular weight of 397.47 g/mol. Its IUPAC name is cyclohex-3-en-1-ylmethyl 3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]prop-2-enoate.

Molecular Properties

Compound Namecyclohex-3-en-1-ylmethyl 3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]prop-2-enoate
PubChem CID76859705
Molecular FormulaC23H27NO5
Molecular Weight397.47 g/mol
Exact Mass397.19
IUPAC Namecyclohex-3-en-1-ylmethyl 3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]prop-2-enoate
SMILESCOc1cc(C=CC(=O)OCC2CC=CCC2)ccc1OCc1c(C)noc1C
InChIInChI=1S/C23H27NO5/c1-16-20(17(2)29-24-16)15-27-21-11-9-18(13-22(21)26-3)10-12-23(25)28-14-19-7-5-4-6-8-19/h4-5,9-13,19H,6-8,14-15H2,1-3H3
InChIKeyALCFSIZYEXKTLS-UHFFFAOYSA-N
XLogP4.79
TPSA70.79 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.47
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[(1R)-2,2-dichlorocyclopropyl]methyl (E)-3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]prop-2-enoate
CID 30926851
benzyl (E)-3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]prop-2-enoate
CID 42978024
(1,3-dioxoisoindol-2-yl)methyl (E)-3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]prop-2-enoate
CID 30431228
2-(2-methylphenoxy)ethyl (E)-3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]prop-2-enoate
CID 30393083
(3-fluorophenyl)methyl (E)-3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]prop-2-enoate
CID 7752735
2-(2-acetylphenoxy)ethyl (E)-3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]prop-2-enoate
CID 29385516
(2-chloro-4-fluorophenyl)methyl 3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]prop-2-enoate
CID 71954329
(E)-1-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]prop-2-en-1-one
CID 41041800
(E)-1-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]prop-2-en-1-one
CID 41041802
(E)-3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]-N-(3-methylbutan-2-yl)prop-2-enamide
CID 78780148
[2-[methyl(thiophen-2-ylmethyl)amino]-2-oxoethyl] (E)-3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]prop-2-enoate
CID 29385520
(E)-3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]-N-(1-hydroxypropan-2-yl)prop-2-enamide
CID 78856884

Frequently Asked Questions

What is the IUPAC name of cyclohex-3-en-1-ylmethyl 3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]prop-2-enoate?
The IUPAC name of cyclohex-3-en-1-ylmethyl 3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]prop-2-enoate (CID 76859705) is cyclohex-3-en-1-ylmethyl 3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]prop-2-enoate.
What is the SMILES notation for cyclohex-3-en-1-ylmethyl 3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]prop-2-enoate?
The canonical SMILES for cyclohex-3-en-1-ylmethyl 3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]prop-2-enoate is COc1cc(C=CC(=O)OCC2CC=CCC2)ccc1OCc1c(C)noc1C.
What is the InChIKey of cyclohex-3-en-1-ylmethyl 3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]prop-2-enoate?
The InChIKey is ALCFSIZYEXKTLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27NO5/c1-16-20(17(2)29-24-16)15-27-21-11-9-18(13-22(21)26-3)10-12-23(25)28-14-19-7-5-4-6-8-19/h4-5,9-13,19H,6-8,14-15H2,1-3H3.
What are the key properties of cyclohex-3-en-1-ylmethyl 3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]prop-2-enoate?
cyclohex-3-en-1-ylmethyl 3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]prop-2-enoate has a molecular weight of 397.47 g/mol, XLogP of 4.79, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohex-3-en-1-ylmethyl 3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]prop-2-enoate is sourced from PubChem (CID 76859705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).