3-[4-[[1-[(2-chloro-4-fluorophenoxy)methyl]cyclopropyl]methoxy]phenyl]hex-4-ynoic acid

C23H22ClFO4 — CID 56592456

IUPAC3-[4-[[1-[(2-chloro-4-fluorophenoxy)methyl]cyclopropyl]methoxy]phenyl]hex-4-ynoic acid
SMILESCC#CC(CC(=O)O)c1ccc(OCC2(COc3ccc(F)cc3Cl)CC2)cc1
InChIInChI=1S/C23H22ClFO4/c1-2-3-17(12-22(26)27)16-4-7-19(8-5-16)28-14-23(10-11-23)15-29-21-9-6-18(25)13-20(21)24/h4-9,13,17H,10-12,14-15H2,1H3,(H,26,27)
InChIKeySVOYUTNCFAALLV-UHFFFAOYSA-N
MW416.88 g/mol
LogP5.30
Rot. Bonds9

About 3-[4-[[1-[(2-chloro-4-fluorophenoxy)methyl]cyclopropyl]methoxy]phenyl]hex-4-ynoic acid

3-[4-[[1-[(2-chloro-4-fluorophenoxy)methyl]cyclopropyl]methoxy]phenyl]hex-4-ynoic acid (PubChem CID 56592456) has the molecular formula C23H22ClFO4 and a molecular weight of 416.88 g/mol. Its IUPAC name is 3-[4-[[1-[(2-chloro-4-fluorophenoxy)methyl]cyclopropyl]methoxy]phenyl]hex-4-ynoic acid.

Molecular Properties

Compound Name3-[4-[[1-[(2-chloro-4-fluorophenoxy)methyl]cyclopropyl]methoxy]phenyl]hex-4-ynoic acid
PubChem CID56592456
Molecular FormulaC23H22ClFO4
Molecular Weight416.88 g/mol
Exact Mass416.12
IUPAC Name3-[4-[[1-[(2-chloro-4-fluorophenoxy)methyl]cyclopropyl]methoxy]phenyl]hex-4-ynoic acid
SMILESCC#CC(CC(=O)O)c1ccc(OCC2(COc3ccc(F)cc3Cl)CC2)cc1
InChIInChI=1S/C23H22ClFO4/c1-2-3-17(12-22(26)27)16-4-7-19(8-5-16)28-14-23(10-11-23)15-29-21-9-6-18(25)13-20(21)24/h4-9,13,17H,10-12,14-15H2,1H3,(H,26,27)
InChIKeySVOYUTNCFAALLV-UHFFFAOYSA-N
XLogP5.30
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.88
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[4-[[1-[(2-fluorophenoxy)methyl]cyclopropyl]methoxy]phenyl]hex-4-ynoic acid
CID 58031856
3-[4-[[1-[(3-methylphenoxy)methyl]cyclopropyl]methoxy]phenyl]hex-4-ynoic acid
CID 58031857
3-[4-[[1-[(3-tert-butylphenoxy)methyl]cyclopropyl]methoxy]phenyl]hex-4-ynoic acid
CID 56592202
3-[4-[2-(2-fluorophenoxy)ethoxy]phenyl]hex-4-ynoic acid
CID 58031763
3-[4-[3-[2-chloro-4-(trifluoromethyl)phenoxy]butoxy]phenyl]hex-4-ynoic acid
CID 66626132
3-[4-[(3R)-3-[2-chloro-4-(trifluoromethyl)phenoxy]butoxy]phenyl]hex-4-ynoic acid
CID 58031777
methyl 3-[4-[[1-[(3-chloro-4-cyanophenoxy)methyl]cyclopropyl]methoxy]phenyl]hex-4-ynoate
CID 58031855
(3S)-3-[4-(3,3-dimethylbutoxy)phenyl]hex-4-ynoic acid
CID 138740273
(3R)-3-[4-(2,2-dimethylpropoxy)phenyl]hex-4-ynoic acid
CID 155409330
(3S)-3-(4-pentan-3-yloxyphenyl)hex-4-ynoic acid
CID 138740408
(3S)-3-[4-[(2S)-2-methylbutoxy]phenyl]hex-4-ynoic acid
CID 138740381
(3S)-3-(4-pent-2-ynoxyphenyl)hex-4-ynoic acid
CID 138740515

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[1-[(2-chloro-4-fluorophenoxy)methyl]cyclopropyl]methoxy]phenyl]hex-4-ynoic acid?
The IUPAC name of 3-[4-[[1-[(2-chloro-4-fluorophenoxy)methyl]cyclopropyl]methoxy]phenyl]hex-4-ynoic acid (CID 56592456) is 3-[4-[[1-[(2-chloro-4-fluorophenoxy)methyl]cyclopropyl]methoxy]phenyl]hex-4-ynoic acid.
What is the SMILES notation for 3-[4-[[1-[(2-chloro-4-fluorophenoxy)methyl]cyclopropyl]methoxy]phenyl]hex-4-ynoic acid?
The canonical SMILES for 3-[4-[[1-[(2-chloro-4-fluorophenoxy)methyl]cyclopropyl]methoxy]phenyl]hex-4-ynoic acid is CC#CC(CC(=O)O)c1ccc(OCC2(COc3ccc(F)cc3Cl)CC2)cc1.
What is the InChIKey of 3-[4-[[1-[(2-chloro-4-fluorophenoxy)methyl]cyclopropyl]methoxy]phenyl]hex-4-ynoic acid?
The InChIKey is SVOYUTNCFAALLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClFO4/c1-2-3-17(12-22(26)27)16-4-7-19(8-5-16)28-14-23(10-11-23)15-29-21-9-6-18(25)13-20(21)24/h4-9,13,17H,10-12,14-15H2,1H3,(H,26,27).
What are the key properties of 3-[4-[[1-[(2-chloro-4-fluorophenoxy)methyl]cyclopropyl]methoxy]phenyl]hex-4-ynoic acid?
3-[4-[[1-[(2-chloro-4-fluorophenoxy)methyl]cyclopropyl]methoxy]phenyl]hex-4-ynoic acid has a molecular weight of 416.88 g/mol, XLogP of 5.30, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[1-[(2-chloro-4-fluorophenoxy)methyl]cyclopropyl]methoxy]phenyl]hex-4-ynoic acid is sourced from PubChem (CID 56592456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).