benzyl 3-(2,5-difluorobenzoyl)hex-5-enoate

C20H18F2O3 — CID 159175637

IUPACbenzyl 3-(2,5-difluorobenzoyl)hex-5-enoate
SMILESC=CCC(CC(=O)OCc1ccccc1)C(=O)c1cc(F)ccc1F
InChIInChI=1S/C20H18F2O3/c1-2-6-15(20(24)17-12-16(21)9-10-18(17)22)11-19(23)25-13-14-7-4-3-5-8-14/h2-5,7-10,12,15H,1,6,11,13H2
InChIKeyHJUZOCBPXNZHOG-UHFFFAOYSA-N
MW344.36 g/mol
LogP4.47
Rot. Bonds8

About benzyl 3-(2,5-difluorobenzoyl)hex-5-enoate

benzyl 3-(2,5-difluorobenzoyl)hex-5-enoate (PubChem CID 159175637) has the molecular formula C20H18F2O3 and a molecular weight of 344.36 g/mol. Its IUPAC name is benzyl 3-(2,5-difluorobenzoyl)hex-5-enoate.

Molecular Properties

Compound Namebenzyl 3-(2,5-difluorobenzoyl)hex-5-enoate
PubChem CID159175637
Molecular FormulaC20H18F2O3
Molecular Weight344.36 g/mol
Exact Mass344.12
IUPAC Namebenzyl 3-(2,5-difluorobenzoyl)hex-5-enoate
SMILESC=CCC(CC(=O)OCc1ccccc1)C(=O)c1cc(F)ccc1F
InChIInChI=1S/C20H18F2O3/c1-2-6-15(20(24)17-12-16(21)9-10-18(17)22)11-19(23)25-13-14-7-4-3-5-8-14/h2-5,7-10,12,15H,1,6,11,13H2
InChIKeyHJUZOCBPXNZHOG-UHFFFAOYSA-N
XLogP4.47
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.36
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

benzyl 3-(2,5-difluorobenzoyl)hex-5-ynoate
CID 161334062
2-amino-1-(2,5-difluorophenyl)pent-4-en-1-one
CID 116606859
benzyl (3R)-3-(hydroxymethyl)hex-5-enoate
CID 58474144
benzyl (2R)-2-hydroxypent-4-enoate
CID 11356210
benzyl but-3-enoate
CID 11019385
benzyl (3R)-3-hydroxypent-4-enoate
CID 101049169
(2R)-2-phenylmethoxycarbonylpent-4-enoic acid
CID 66844802
dibenzyl (2R)-2-(sulfanylmethyl)butanedioate
CID 159245060
benzyl (3S)-3-hydroxypent-4-enoate
CID 141136678
benzyl 3-(furan-2-yl)hex-5-enoate
CID 134916819
benzyl (2S)-2-aminopent-4-enoate;hydrochloride
CID 67440277
benzyl 2-cyano-5-fluorobenzoate
CID 172648964

Frequently Asked Questions

What is the IUPAC name of benzyl 3-(2,5-difluorobenzoyl)hex-5-enoate?
The IUPAC name of benzyl 3-(2,5-difluorobenzoyl)hex-5-enoate (CID 159175637) is benzyl 3-(2,5-difluorobenzoyl)hex-5-enoate.
What is the SMILES notation for benzyl 3-(2,5-difluorobenzoyl)hex-5-enoate?
The canonical SMILES for benzyl 3-(2,5-difluorobenzoyl)hex-5-enoate is C=CCC(CC(=O)OCc1ccccc1)C(=O)c1cc(F)ccc1F.
What is the InChIKey of benzyl 3-(2,5-difluorobenzoyl)hex-5-enoate?
The InChIKey is HJUZOCBPXNZHOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F2O3/c1-2-6-15(20(24)17-12-16(21)9-10-18(17)22)11-19(23)25-13-14-7-4-3-5-8-14/h2-5,7-10,12,15H,1,6,11,13H2.
What are the key properties of benzyl 3-(2,5-difluorobenzoyl)hex-5-enoate?
benzyl 3-(2,5-difluorobenzoyl)hex-5-enoate has a molecular weight of 344.36 g/mol, XLogP of 4.47, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-(2,5-difluorobenzoyl)hex-5-enoate is sourced from PubChem (CID 159175637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).