3-[4-[1-(3-chlorophenoxy)ethoxy]phenyl]hex-4-ynoic acid

C20H19ClO4 — CID 140573504

IUPAC3-[4-[1-(3-chlorophenoxy)ethoxy]phenyl]hex-4-ynoic acid
SMILESCC#CC(CC(=O)O)c1ccc(OC(C)Oc2cccc(Cl)c2)cc1
InChIInChI=1S/C20H19ClO4/c1-3-5-16(12-20(22)23)15-8-10-18(11-9-15)24-14(2)25-19-7-4-6-17(21)13-19/h4,6-11,13-14,16H,12H2,1-2H3,(H,22,23)
InChIKeyYLPLCPBCYOUKEG-UHFFFAOYSA-N
MW358.82 g/mol
LogP4.73
Rot. Bonds7

About 3-[4-[1-(3-chlorophenoxy)ethoxy]phenyl]hex-4-ynoic acid

3-[4-[1-(3-chlorophenoxy)ethoxy]phenyl]hex-4-ynoic acid (PubChem CID 140573504) has the molecular formula C20H19ClO4 and a molecular weight of 358.82 g/mol. Its IUPAC name is 3-[4-[1-(3-chlorophenoxy)ethoxy]phenyl]hex-4-ynoic acid.

Molecular Properties

Compound Name3-[4-[1-(3-chlorophenoxy)ethoxy]phenyl]hex-4-ynoic acid
PubChem CID140573504
Molecular FormulaC20H19ClO4
Molecular Weight358.82 g/mol
Exact Mass358.10
IUPAC Name3-[4-[1-(3-chlorophenoxy)ethoxy]phenyl]hex-4-ynoic acid
SMILESCC#CC(CC(=O)O)c1ccc(OC(C)Oc2cccc(Cl)c2)cc1
InChIInChI=1S/C20H19ClO4/c1-3-5-16(12-20(22)23)15-8-10-18(11-9-15)24-14(2)25-19-7-4-6-17(21)13-19/h4,6-11,13-14,16H,12H2,1-2H3,(H,22,23)
InChIKeyYLPLCPBCYOUKEG-UHFFFAOYSA-N
XLogP4.73
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.82
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(3S)-3-(4-pentan-3-yloxyphenyl)hex-4-ynoic acid
CID 138740408
(3R)-3-[4-[(3-methoxyphenyl)methoxy]phenyl]hex-4-ynoic acid
CID 124504866
(3R)-3-(4-phenylmethoxyphenyl)hex-4-ynoic acid
CID 59132754
3-[4-[[1-[(3-methylphenoxy)methyl]cyclopropyl]methoxy]phenyl]hex-4-ynoic acid
CID 58031857
(3S)-3-[4-[(2S)-2-methylbutoxy]phenyl]hex-4-ynoic acid
CID 138740381
(3S)-3-(4-hydroxyphenyl)hex-4-ynoic acid
CID 59855121
(3R)-3-[4-(2,2-dimethylpropoxy)phenyl]hex-4-ynoic acid
CID 155409330
3-[4-[[1-[(3-tert-butylphenoxy)methyl]cyclopropyl]methoxy]phenyl]hex-4-ynoic acid
CID 56592202
(3S)-3-[4-(3,3-dimethylbutoxy)phenyl]hex-4-ynoic acid
CID 138740273
(3S)-3-(4-pent-2-ynoxyphenyl)hex-4-ynoic acid
CID 138740515
3-[4-[(2-methylphenyl)methoxy]phenyl]hex-4-ynoic acid
CID 16726098
3-[4-[(4-phenylphenyl)methoxy]phenyl]hex-4-ynoic acid
CID 57391960

Frequently Asked Questions

What is the IUPAC name of 3-[4-[1-(3-chlorophenoxy)ethoxy]phenyl]hex-4-ynoic acid?
The IUPAC name of 3-[4-[1-(3-chlorophenoxy)ethoxy]phenyl]hex-4-ynoic acid (CID 140573504) is 3-[4-[1-(3-chlorophenoxy)ethoxy]phenyl]hex-4-ynoic acid.
What is the SMILES notation for 3-[4-[1-(3-chlorophenoxy)ethoxy]phenyl]hex-4-ynoic acid?
The canonical SMILES for 3-[4-[1-(3-chlorophenoxy)ethoxy]phenyl]hex-4-ynoic acid is CC#CC(CC(=O)O)c1ccc(OC(C)Oc2cccc(Cl)c2)cc1.
What is the InChIKey of 3-[4-[1-(3-chlorophenoxy)ethoxy]phenyl]hex-4-ynoic acid?
The InChIKey is YLPLCPBCYOUKEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClO4/c1-3-5-16(12-20(22)23)15-8-10-18(11-9-15)24-14(2)25-19-7-4-6-17(21)13-19/h4,6-11,13-14,16H,12H2,1-2H3,(H,22,23).
What are the key properties of 3-[4-[1-(3-chlorophenoxy)ethoxy]phenyl]hex-4-ynoic acid?
3-[4-[1-(3-chlorophenoxy)ethoxy]phenyl]hex-4-ynoic acid has a molecular weight of 358.82 g/mol, XLogP of 4.73, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[1-(3-chlorophenoxy)ethoxy]phenyl]hex-4-ynoic acid is sourced from PubChem (CID 140573504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).