3-[4-[(2,2-difluoro-1,3-benzodioxol-4-yl)methoxy]phenyl]hex-4-ynoic acid

C20H16F2O5 — CID 169306852

IUPAC3-[4-[(2,2-difluoro-1,3-benzodioxol-4-yl)methoxy]phenyl]hex-4-ynoic acid
SMILESCC#CC(CC(=O)O)c1ccc(OCc2cccc3c2OC(F)(F)O3)cc1
InChIInChI=1S/C20H16F2O5/c1-2-4-14(11-18(23)24)13-7-9-16(10-8-13)25-12-15-5-3-6-17-19(15)27-20(21,22)26-17/h3,5-10,14H,11-12H2,1H3,(H,23,24)
InChIKeyXZERXXLTJWHVAP-UHFFFAOYSA-N
MW374.34 g/mol
LogP4.17
Rot. Bonds6

About 3-[4-[(2,2-difluoro-1,3-benzodioxol-4-yl)methoxy]phenyl]hex-4-ynoic acid

3-[4-[(2,2-difluoro-1,3-benzodioxol-4-yl)methoxy]phenyl]hex-4-ynoic acid (PubChem CID 169306852) has the molecular formula C20H16F2O5 and a molecular weight of 374.34 g/mol. Its IUPAC name is 3-[4-[(2,2-difluoro-1,3-benzodioxol-4-yl)methoxy]phenyl]hex-4-ynoic acid.

Molecular Properties

Compound Name3-[4-[(2,2-difluoro-1,3-benzodioxol-4-yl)methoxy]phenyl]hex-4-ynoic acid
PubChem CID169306852
Molecular FormulaC20H16F2O5
Molecular Weight374.34 g/mol
Exact Mass374.10
IUPAC Name3-[4-[(2,2-difluoro-1,3-benzodioxol-4-yl)methoxy]phenyl]hex-4-ynoic acid
SMILESCC#CC(CC(=O)O)c1ccc(OCc2cccc3c2OC(F)(F)O3)cc1
InChIInChI=1S/C20H16F2O5/c1-2-4-14(11-18(23)24)13-7-9-16(10-8-13)25-12-15-5-3-6-17-19(15)27-20(21,22)26-17/h3,5-10,14H,11-12H2,1H3,(H,23,24)
InChIKeyXZERXXLTJWHVAP-UHFFFAOYSA-N
XLogP4.17
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.34
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[4-[(2-methylphenyl)methoxy]phenyl]hex-4-ynoic acid
CID 16726098
(3R)-3-(4-phenylmethoxyphenyl)hex-4-ynoic acid
CID 59132754
methyl 3-[4-[[2,2-difluoro-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-benzodioxol-4-yl]methoxy]phenyl]hex-4-ynoate
CID 169306890
3-[4-[(3-fluoro-1-methylindazol-7-yl)methoxy]phenyl]hex-4-ynoic acid
CID 90143062
(3R)-3-[4-[(3-methoxyphenyl)methoxy]phenyl]hex-4-ynoic acid
CID 124504866
3-[4-[(4-phenylphenyl)methoxy]phenyl]hex-4-ynoic acid
CID 57391960
(3S)-3-[4-[(1-propan-2-ylindazol-4-yl)methoxy]phenyl]hex-4-ynoic acid
CID 90132954
(3S)-3-[4-[(4-bromophenyl)methoxy]phenyl]hex-4-ynoic acid
CID 68673801
(3S)-3-(4-pent-2-ynoxyphenyl)hex-4-ynoic acid
CID 138740515
(3R)-3-[4-(2,2-dimethylpropoxy)phenyl]hex-4-ynoic acid
CID 155409330
3-[4-[(2-benzylindazol-4-yl)methoxy]phenyl]hex-4-ynoic acid
CID 90133343
(3S)-3-(4-hydroxyphenyl)hex-4-ynoic acid
CID 59855121

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(2,2-difluoro-1,3-benzodioxol-4-yl)methoxy]phenyl]hex-4-ynoic acid?
The IUPAC name of 3-[4-[(2,2-difluoro-1,3-benzodioxol-4-yl)methoxy]phenyl]hex-4-ynoic acid (CID 169306852) is 3-[4-[(2,2-difluoro-1,3-benzodioxol-4-yl)methoxy]phenyl]hex-4-ynoic acid.
What is the SMILES notation for 3-[4-[(2,2-difluoro-1,3-benzodioxol-4-yl)methoxy]phenyl]hex-4-ynoic acid?
The canonical SMILES for 3-[4-[(2,2-difluoro-1,3-benzodioxol-4-yl)methoxy]phenyl]hex-4-ynoic acid is CC#CC(CC(=O)O)c1ccc(OCc2cccc3c2OC(F)(F)O3)cc1.
What is the InChIKey of 3-[4-[(2,2-difluoro-1,3-benzodioxol-4-yl)methoxy]phenyl]hex-4-ynoic acid?
The InChIKey is XZERXXLTJWHVAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F2O5/c1-2-4-14(11-18(23)24)13-7-9-16(10-8-13)25-12-15-5-3-6-17-19(15)27-20(21,22)26-17/h3,5-10,14H,11-12H2,1H3,(H,23,24).
What are the key properties of 3-[4-[(2,2-difluoro-1,3-benzodioxol-4-yl)methoxy]phenyl]hex-4-ynoic acid?
3-[4-[(2,2-difluoro-1,3-benzodioxol-4-yl)methoxy]phenyl]hex-4-ynoic acid has a molecular weight of 374.34 g/mol, XLogP of 4.17, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(2,2-difluoro-1,3-benzodioxol-4-yl)methoxy]phenyl]hex-4-ynoic acid is sourced from PubChem (CID 169306852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).