(5-fluoro-2-methoxyphenyl)methyl (E)-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enoate

C21H23FO5 — CID 7726363

IUPAC(5-fluoro-2-methoxyphenyl)methyl (E)-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enoate
SMILESCOc1ccc(F)cc1COC(=O)/C=C/c1ccc(OC(C)C)c(OC)c1
InChIInChI=1S/C21H23FO5/c1-14(2)27-19-8-5-15(11-20(19)25-4)6-10-21(23)26-13-16-12-17(22)7-9-18(16)24-3/h5-12,14H,13H2,1-4H3/b10-6+
InChIKeyUPWYWRDZTVUOJW-UXBLZVDNSA-N
MW374.41 g/mol
LogP4.39
Rot. Bonds8

About (5-fluoro-2-methoxyphenyl)methyl (E)-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enoate

(5-fluoro-2-methoxyphenyl)methyl (E)-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enoate (PubChem CID 7726363) has the molecular formula C21H23FO5 and a molecular weight of 374.41 g/mol. Its IUPAC name is (5-fluoro-2-methoxyphenyl)methyl (E)-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name(5-fluoro-2-methoxyphenyl)methyl (E)-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enoate
PubChem CID7726363
Molecular FormulaC21H23FO5
Molecular Weight374.41 g/mol
Exact Mass374.15
IUPAC Name(5-fluoro-2-methoxyphenyl)methyl (E)-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enoate
SMILESCOc1ccc(F)cc1COC(=O)/C=C/c1ccc(OC(C)C)c(OC)c1
InChIInChI=1S/C21H23FO5/c1-14(2)27-19-8-5-15(11-20(19)25-4)6-10-21(23)26-13-16-12-17(22)7-9-18(16)24-3/h5-12,14H,13H2,1-4H3/b10-6+
InChIKeyUPWYWRDZTVUOJW-UXBLZVDNSA-N
XLogP4.39
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.41
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5-fluoro-2-methoxyphenyl)methyl (E)-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enoate?
The IUPAC name of (5-fluoro-2-methoxyphenyl)methyl (E)-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enoate (CID 7726363) is (5-fluoro-2-methoxyphenyl)methyl (E)-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enoate.
What is the SMILES notation for (5-fluoro-2-methoxyphenyl)methyl (E)-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enoate?
The canonical SMILES for (5-fluoro-2-methoxyphenyl)methyl (E)-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enoate is COc1ccc(F)cc1COC(=O)/C=C/c1ccc(OC(C)C)c(OC)c1.
What is the InChIKey of (5-fluoro-2-methoxyphenyl)methyl (E)-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enoate?
The InChIKey is UPWYWRDZTVUOJW-UXBLZVDNSA-N. The full InChI is InChI=1S/C21H23FO5/c1-14(2)27-19-8-5-15(11-20(19)25-4)6-10-21(23)26-13-16-12-17(22)7-9-18(16)24-3/h5-12,14H,13H2,1-4H3/b10-6+.
What are the key properties of (5-fluoro-2-methoxyphenyl)methyl (E)-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enoate?
(5-fluoro-2-methoxyphenyl)methyl (E)-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enoate has a molecular weight of 374.41 g/mol, XLogP of 4.39, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-fluoro-2-methoxyphenyl)methyl (E)-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enoate is sourced from PubChem (CID 7726363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).