butyl 3-(2,4-difluoro-3-phenylmethoxyphenyl)-2-methylprop-2-enoate

C21H22F2O3 — CID 123803423

IUPACbutyl 3-(2,4-difluoro-3-phenylmethoxyphenyl)-2-methylprop-2-enoate
SMILESCCCCOC(=O)C(C)=Cc1ccc(F)c(OCc2ccccc2)c1F
InChIInChI=1S/C21H22F2O3/c1-3-4-12-25-21(24)15(2)13-17-10-11-18(22)20(19(17)23)26-14-16-8-6-5-7-9-16/h5-11,13H,3-4,12,14H2,1-2H3
InChIKeyRNTYMCBQVDVJSM-UHFFFAOYSA-N
MW360.40 g/mol
LogP5.29
Rot. Bonds8

About butyl 3-(2,4-difluoro-3-phenylmethoxyphenyl)-2-methylprop-2-enoate

butyl 3-(2,4-difluoro-3-phenylmethoxyphenyl)-2-methylprop-2-enoate (PubChem CID 123803423) has the molecular formula C21H22F2O3 and a molecular weight of 360.40 g/mol. Its IUPAC name is butyl 3-(2,4-difluoro-3-phenylmethoxyphenyl)-2-methylprop-2-enoate.

Molecular Properties

Compound Namebutyl 3-(2,4-difluoro-3-phenylmethoxyphenyl)-2-methylprop-2-enoate
PubChem CID123803423
Molecular FormulaC21H22F2O3
Molecular Weight360.40 g/mol
Exact Mass360.15
IUPAC Namebutyl 3-(2,4-difluoro-3-phenylmethoxyphenyl)-2-methylprop-2-enoate
SMILESCCCCOC(=O)C(C)=Cc1ccc(F)c(OCc2ccccc2)c1F
InChIInChI=1S/C21H22F2O3/c1-3-4-12-25-21(24)15(2)13-17-10-11-18(22)20(19(17)23)26-14-16-8-6-5-7-9-16/h5-11,13H,3-4,12,14H2,1-2H3
InChIKeyRNTYMCBQVDVJSM-UHFFFAOYSA-N
XLogP5.29
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.40
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,4-difluoro-3-phenylmethoxybenzaldehyde
CID 74891943
hexyl 2-methyl-3-phenylprop-2-enoate
CID 174586254
benzyl acetate;butyl acetate
CID 158391193
benzyl 2-methyloct-2-enoate
CID 154247203
(3-fluoro-2-phenylmethoxyphenyl) acetate
CID 10491566
2,3,5-trifluoro-4-phenylmethoxybenzoic acid
CID 163233773
acetic acid;butoxymethylbenzene
CID 139463153
benzyl 2-methylhenicos-2-enoate
CID 174383758
2,4-difluoro-3-[(4-methoxyphenyl)methoxy]benzaldehyde
CID 170431907
butyl 3-benzyl-2-butylhept-2-enoate
CID 57109703
benzyl propanoate;butyl propanoate
CID 19966788
2-aminoethyl (E)-3-(2-ethenylphenyl)-2-methylprop-2-enoate
CID 139677366

Frequently Asked Questions

What is the IUPAC name of butyl 3-(2,4-difluoro-3-phenylmethoxyphenyl)-2-methylprop-2-enoate?
The IUPAC name of butyl 3-(2,4-difluoro-3-phenylmethoxyphenyl)-2-methylprop-2-enoate (CID 123803423) is butyl 3-(2,4-difluoro-3-phenylmethoxyphenyl)-2-methylprop-2-enoate.
What is the SMILES notation for butyl 3-(2,4-difluoro-3-phenylmethoxyphenyl)-2-methylprop-2-enoate?
The canonical SMILES for butyl 3-(2,4-difluoro-3-phenylmethoxyphenyl)-2-methylprop-2-enoate is CCCCOC(=O)C(C)=Cc1ccc(F)c(OCc2ccccc2)c1F.
What is the InChIKey of butyl 3-(2,4-difluoro-3-phenylmethoxyphenyl)-2-methylprop-2-enoate?
The InChIKey is RNTYMCBQVDVJSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F2O3/c1-3-4-12-25-21(24)15(2)13-17-10-11-18(22)20(19(17)23)26-14-16-8-6-5-7-9-16/h5-11,13H,3-4,12,14H2,1-2H3.
What are the key properties of butyl 3-(2,4-difluoro-3-phenylmethoxyphenyl)-2-methylprop-2-enoate?
butyl 3-(2,4-difluoro-3-phenylmethoxyphenyl)-2-methylprop-2-enoate has a molecular weight of 360.40 g/mol, XLogP of 5.29, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 3-(2,4-difluoro-3-phenylmethoxyphenyl)-2-methylprop-2-enoate is sourced from PubChem (CID 123803423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).