(3-fluorophenyl)methyl (E)-3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]prop-2-enoate

C23H22FNO5 — CID 7752735

IUPAC(3-fluorophenyl)methyl (E)-3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]prop-2-enoate
SMILESCOc1cc(/C=C/C(=O)OCc2cccc(F)c2)ccc1OCc1c(C)noc1C
InChIInChI=1S/C23H22FNO5/c1-15-20(16(2)30-25-15)14-28-21-9-7-17(12-22(21)27-3)8-10-23(26)29-13-18-5-4-6-19(24)11-18/h4-12H,13-14H2,1-3H3/b10-8+
InChIKeyAXOLIDLQGGQUBK-CSKARUKUSA-N
MW411.43 g/mol
LogP4.77
Rot. Bonds8

About (3-fluorophenyl)methyl (E)-3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]prop-2-enoate

(3-fluorophenyl)methyl (E)-3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]prop-2-enoate (PubChem CID 7752735) has the molecular formula C23H22FNO5 and a molecular weight of 411.43 g/mol. Its IUPAC name is (3-fluorophenyl)methyl (E)-3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]prop-2-enoate.

Molecular Properties

Compound Name(3-fluorophenyl)methyl (E)-3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]prop-2-enoate
PubChem CID7752735
Molecular FormulaC23H22FNO5
Molecular Weight411.43 g/mol
Exact Mass411.15
IUPAC Name(3-fluorophenyl)methyl (E)-3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]prop-2-enoate
SMILESCOc1cc(/C=C/C(=O)OCc2cccc(F)c2)ccc1OCc1c(C)noc1C
InChIInChI=1S/C23H22FNO5/c1-15-20(16(2)30-25-15)14-28-21-9-7-17(12-22(21)27-3)8-10-23(26)29-13-18-5-4-6-19(24)11-18/h4-12H,13-14H2,1-3H3/b10-8+
InChIKeyAXOLIDLQGGQUBK-CSKARUKUSA-N
XLogP4.77
TPSA70.79 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.43
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

benzyl (E)-3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]prop-2-enoate
CID 42978024
(2-chloro-4-fluorophenyl)methyl 3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]prop-2-enoate
CID 71954329
(E)-3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]-1-[4-[(3-fluorophenyl)methyl]piperidin-1-yl]prop-2-en-1-one
CID 55971143
(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
[(1R)-2,2-dichlorocyclopropyl]methyl (E)-3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]prop-2-enoate
CID 30926851
2-(2-acetylphenoxy)ethyl (E)-3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]prop-2-enoate
CID 29385516
cyclohex-3-en-1-ylmethyl 3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]prop-2-enoate
CID 76859705
[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
[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] (E)-3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]prop-2-enoate
CID 29387964
(E)-3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]-N-(2-fluoro-5-methylphenyl)prop-2-enamide
CID 32980348
4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-N-(3-fluorophenyl)-3-methoxybenzamide
CID 26086460

Frequently Asked Questions

What is the IUPAC name of (3-fluorophenyl)methyl (E)-3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]prop-2-enoate?
The IUPAC name of (3-fluorophenyl)methyl (E)-3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]prop-2-enoate (CID 7752735) is (3-fluorophenyl)methyl (E)-3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]prop-2-enoate.
What is the SMILES notation for (3-fluorophenyl)methyl (E)-3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]prop-2-enoate?
The canonical SMILES for (3-fluorophenyl)methyl (E)-3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]prop-2-enoate is COc1cc(/C=C/C(=O)OCc2cccc(F)c2)ccc1OCc1c(C)noc1C.
What is the InChIKey of (3-fluorophenyl)methyl (E)-3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]prop-2-enoate?
The InChIKey is AXOLIDLQGGQUBK-CSKARUKUSA-N. The full InChI is InChI=1S/C23H22FNO5/c1-15-20(16(2)30-25-15)14-28-21-9-7-17(12-22(21)27-3)8-10-23(26)29-13-18-5-4-6-19(24)11-18/h4-12H,13-14H2,1-3H3/b10-8+.
What are the key properties of (3-fluorophenyl)methyl (E)-3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]prop-2-enoate?
(3-fluorophenyl)methyl (E)-3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]prop-2-enoate has a molecular weight of 411.43 g/mol, XLogP of 4.77, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-fluorophenyl)methyl (E)-3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]prop-2-enoate is sourced from PubChem (CID 7752735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).