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

C23H21ClFNO5 — CID 71954329

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

(2-chloro-4-fluorophenyl)methyl 3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]prop-2-enoate (PubChem CID 71954329) has the molecular formula C23H21ClFNO5 and a molecular weight of 445.87 g/mol. Its IUPAC name is (2-chloro-4-fluorophenyl)methyl 3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]prop-2-enoate.

Molecular Properties

• Compound Name: (2-chloro-4-fluorophenyl)methyl 3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]prop-2-enoate
• PubChem CID: 71954329
• Molecular Formula: C23H21ClFNO5
• Molecular Weight: 445.87 g/mol
• Exact Mass: 445.11
• IUPAC Name: (2-chloro-4-fluorophenyl)methyl 3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]prop-2-enoate
• SMILES: COc1cc(C=CC(=O)OCc2ccc(F)cc2Cl)ccc1OCc1c(C)noc1C
• InChI: InChI=1S/C23H21ClFNO5/c1-14-19(15(2)31-26-14)13-29-21-8-4-16(10-22(21)28-3)5-9-23(27)30-12-17-6-7-18(25)11-20(17)24/h4-11H,12-13H2,1-3H3
• InChIKey: MVAOWKZBAZBQLX-UHFFFAOYSA-N
• XLogP: 5.43
• TPSA: 70.79 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	445.87
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2-chloro-4-fluorophenyl)methyl 3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]prop-2-enoate?

The IUPAC name of (2-chloro-4-fluorophenyl)methyl 3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]prop-2-enoate (CID 71954329) is (2-chloro-4-fluorophenyl)methyl 3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]prop-2-enoate.

What is the SMILES notation for (2-chloro-4-fluorophenyl)methyl 3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]prop-2-enoate?

The canonical SMILES for (2-chloro-4-fluorophenyl)methyl 3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]prop-2-enoate is COc1cc(C=CC(=O)OCc2ccc(F)cc2Cl)ccc1OCc1c(C)noc1C.

What is the InChIKey of (2-chloro-4-fluorophenyl)methyl 3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]prop-2-enoate?

The InChIKey is MVAOWKZBAZBQLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClFNO5/c1-14-19(15(2)31-26-14)13-29-21-8-4-16(10-22(21)28-3)5-9-23(27)30-12-17-6-7-18(25)11-20(17)24/h4-11H,12-13H2,1-3H3.

What are the key properties of (2-chloro-4-fluorophenyl)methyl 3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]prop-2-enoate?

(2-chloro-4-fluorophenyl)methyl 3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]prop-2-enoate has a molecular weight of 445.87 g/mol, XLogP of 5.43, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2-chloro-4-fluorophenyl)methyl 3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]prop-2-enoate is sourced from PubChem (CID 71954329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).