[(3-fluoro-4-methoxyphenyl)-phenylmethyl] 2-methylprop-2-enoate

C18H17FO3 — CID 122698695

IUPAC[(3-fluoro-4-methoxyphenyl)-phenylmethyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(c1ccccc1)c1ccc(OC)c(F)c1
InChIInChI=1S/C18H17FO3/c1-12(2)18(20)22-17(13-7-5-4-6-8-13)14-9-10-16(21-3)15(19)11-14/h4-11,17H,1H2,2-3H3
InChIKeyXQIBSDDSHRPPEX-UHFFFAOYSA-N
MW300.33 g/mol
LogP4.04
Rot. Bonds5

About [(3-fluoro-4-methoxyphenyl)-phenylmethyl] 2-methylprop-2-enoate

[(3-fluoro-4-methoxyphenyl)-phenylmethyl] 2-methylprop-2-enoate (PubChem CID 122698695) has the molecular formula C18H17FO3 and a molecular weight of 300.33 g/mol. Its IUPAC name is [(3-fluoro-4-methoxyphenyl)-phenylmethyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[(3-fluoro-4-methoxyphenyl)-phenylmethyl] 2-methylprop-2-enoate
PubChem CID122698695
Molecular FormulaC18H17FO3
Molecular Weight300.33 g/mol
Exact Mass300.12
IUPAC Name[(3-fluoro-4-methoxyphenyl)-phenylmethyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(c1ccccc1)c1ccc(OC)c(F)c1
InChIInChI=1S/C18H17FO3/c1-12(2)18(20)22-17(13-7-5-4-6-8-13)14-9-10-16(21-3)15(19)11-14/h4-11,17H,1H2,2-3H3
InChIKeyXQIBSDDSHRPPEX-UHFFFAOYSA-N
XLogP4.04
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.33
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(3-chlorophenyl)-(4-chlorophenyl)methyl] 2-methylprop-2-enoate
CID 89393374
[(4-fluorophenyl)-(4-methoxyphenyl)methyl] 2-methylprop-2-enoate
CID 89393354
(2R)-2-(3-fluoro-4-methoxyphenyl)propanoic acid
CID 92983104
[2-fluoro-4-(3-fluoro-4-methoxyphenyl)phenyl] 2-methylprop-2-enoate
CID 129142995
N-[(1S)-1-(3-fluoro-4-methoxyphenyl)ethyl]-2,2-diphenylacetamide
CID 9051417
(1S)-N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-1-phenylethanamine
CID 81350523
4-amino-4-(3-fluoro-4-methoxyphenyl)butan-2-one
CID 116940504
(2R)-2-bromo-1-(3-fluoro-4-methoxyphenyl)-2-phenylethanone
CID 914585
1-[(1R)-1-(3-fluoro-4-methoxyphenyl)ethyl]-3-[(1S)-2-methyl-1-phenylpropyl]urea
CID 30302598
1-[(1S)-1-(3-fluoro-4-methoxyphenyl)ethyl]-3-[(1S)-2-methyl-1-phenylpropyl]urea
CID 30302600
methyl (2S)-2-amino-2-(3-fluoro-4-methoxyphenyl)acetate
CID 171201488
2-(3-fluoro-4-methoxyphenyl)-2-hydroxyacetamide
CID 65101692

Frequently Asked Questions

What is the IUPAC name of [(3-fluoro-4-methoxyphenyl)-phenylmethyl] 2-methylprop-2-enoate?
The IUPAC name of [(3-fluoro-4-methoxyphenyl)-phenylmethyl] 2-methylprop-2-enoate (CID 122698695) is [(3-fluoro-4-methoxyphenyl)-phenylmethyl] 2-methylprop-2-enoate.
What is the SMILES notation for [(3-fluoro-4-methoxyphenyl)-phenylmethyl] 2-methylprop-2-enoate?
The canonical SMILES for [(3-fluoro-4-methoxyphenyl)-phenylmethyl] 2-methylprop-2-enoate is C=C(C)C(=O)OC(c1ccccc1)c1ccc(OC)c(F)c1.
What is the InChIKey of [(3-fluoro-4-methoxyphenyl)-phenylmethyl] 2-methylprop-2-enoate?
The InChIKey is XQIBSDDSHRPPEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FO3/c1-12(2)18(20)22-17(13-7-5-4-6-8-13)14-9-10-16(21-3)15(19)11-14/h4-11,17H,1H2,2-3H3.
What are the key properties of [(3-fluoro-4-methoxyphenyl)-phenylmethyl] 2-methylprop-2-enoate?
[(3-fluoro-4-methoxyphenyl)-phenylmethyl] 2-methylprop-2-enoate has a molecular weight of 300.33 g/mol, XLogP of 4.04, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3-fluoro-4-methoxyphenyl)-phenylmethyl] 2-methylprop-2-enoate is sourced from PubChem (CID 122698695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).