(E)-6-[3-(quinolin-2-ylmethoxy)phenyl]hex-2-enoic acid

C22H21NO3 — CID 139921752

IUPAC(E)-6-[3-(quinolin-2-ylmethoxy)phenyl]hex-2-enoic acid
SMILESO=C(O)/C=C/CCCc1cccc(OCc2ccc3ccccc3n2)c1
InChIInChI=1S/C22H21NO3/c24-22(25)12-3-1-2-7-17-8-6-10-20(15-17)26-16-19-14-13-18-9-4-5-11-21(18)23-19/h3-6,8-15H,1-2,7,16H2,(H,24,25)/b12-3+
InChIKeyFHQMCMZXHQSJON-KGVSQERTSA-N
MW347.41 g/mol
LogP4.78
Rot. Bonds8

About (E)-6-[3-(quinolin-2-ylmethoxy)phenyl]hex-2-enoic acid

(E)-6-[3-(quinolin-2-ylmethoxy)phenyl]hex-2-enoic acid (PubChem CID 139921752) has the molecular formula C22H21NO3 and a molecular weight of 347.41 g/mol. Its IUPAC name is (E)-6-[3-(quinolin-2-ylmethoxy)phenyl]hex-2-enoic acid.

Molecular Properties

Compound Name(E)-6-[3-(quinolin-2-ylmethoxy)phenyl]hex-2-enoic acid
PubChem CID139921752
Molecular FormulaC22H21NO3
Molecular Weight347.41 g/mol
Exact Mass347.15
IUPAC Name(E)-6-[3-(quinolin-2-ylmethoxy)phenyl]hex-2-enoic acid
SMILESO=C(O)/C=C/CCCc1cccc(OCc2ccc3ccccc3n2)c1
InChIInChI=1S/C22H21NO3/c24-22(25)12-3-1-2-7-17-8-6-10-20(15-17)26-16-19-14-13-18-9-4-5-11-21(18)23-19/h3-6,8-15H,1-2,7,16H2,(H,24,25)/b12-3+
InChIKeyFHQMCMZXHQSJON-KGVSQERTSA-N
XLogP4.78
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.41
LogP ≤ 54.78
H-Bond Donors ≤ 51
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-[3-[3-(quinolin-2-ylmethoxy)phenyl]propylsulfonyl]acetic acid
CID 139921957
2-[(3-hexylphenoxy)methyl]quinoline
CID 14349142
2-[2-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]phenyl]acetic acid
CID 22241469
2-[[3-(bromomethyl)phenoxy]methyl]quinoline
CID 43324683
acetamide;3-[[3-(quinolin-2-ylmethoxy)phenyl]methyl]benzoic acid
CID 22616056
2-[[3-[3-[3-[3-(2H-tetrazol-5-yl)propoxy]phenyl]propyl]phenoxy]methyl]quinoline
CID 19856226
5-[4-(quinolin-2-ylmethoxy)phenyl]pentanoic acid
CID 14742700
2-[[3-[(2-ethylphenyl)methoxy]phenoxy]methyl]quinoline
CID 18727386
[3-(quinolin-2-ylmethoxy)phenyl]boronic acid
CID 43327889
2-methyl-4-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]benzoic acid
CID 22616018
5-oxo-5-[[3-(pyridin-2-ylmethoxy)phenyl]methylamino]pent-2-enoic acid
CID 75134507
2-chloro-5-(quinolin-2-ylmethoxy)benzoic acid
CID 110168584

Frequently Asked Questions

What is the IUPAC name of (E)-6-[3-(quinolin-2-ylmethoxy)phenyl]hex-2-enoic acid?
The IUPAC name of (E)-6-[3-(quinolin-2-ylmethoxy)phenyl]hex-2-enoic acid (CID 139921752) is (E)-6-[3-(quinolin-2-ylmethoxy)phenyl]hex-2-enoic acid.
What is the SMILES notation for (E)-6-[3-(quinolin-2-ylmethoxy)phenyl]hex-2-enoic acid?
The canonical SMILES for (E)-6-[3-(quinolin-2-ylmethoxy)phenyl]hex-2-enoic acid is O=C(O)/C=C/CCCc1cccc(OCc2ccc3ccccc3n2)c1.
What is the InChIKey of (E)-6-[3-(quinolin-2-ylmethoxy)phenyl]hex-2-enoic acid?
The InChIKey is FHQMCMZXHQSJON-KGVSQERTSA-N. The full InChI is InChI=1S/C22H21NO3/c24-22(25)12-3-1-2-7-17-8-6-10-20(15-17)26-16-19-14-13-18-9-4-5-11-21(18)23-19/h3-6,8-15H,1-2,7,16H2,(H,24,25)/b12-3+.
What are the key properties of (E)-6-[3-(quinolin-2-ylmethoxy)phenyl]hex-2-enoic acid?
(E)-6-[3-(quinolin-2-ylmethoxy)phenyl]hex-2-enoic acid has a molecular weight of 347.41 g/mol, XLogP of 4.78, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-6-[3-(quinolin-2-ylmethoxy)phenyl]hex-2-enoic acid is sourced from PubChem (CID 139921752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).