3-methoxy-2-[2-[(4-phenoxy-2-pyridinyl)oxy]phenyl]but-2-enoic acid

C22H19NO5 — CID 66619986

IUPAC3-methoxy-2-[2-[(4-phenoxy-2-pyridinyl)oxy]phenyl]but-2-enoic acid
SMILESCOC(C)=C(C(=O)O)c1ccccc1Oc1cc(Oc2ccccc2)ccn1
InChIInChI=1S/C22H19NO5/c1-15(26-2)21(22(24)25)18-10-6-7-11-19(18)28-20-14-17(12-13-23-20)27-16-8-4-3-5-9-16/h3-14H,1-2H3,(H,24,25)
InChIKeyJRAUAGHPRZHHQO-UHFFFAOYSA-N
MW377.40 g/mol
LogP5.13
Rot. Bonds7

About 3-methoxy-2-[2-[(4-phenoxy-2-pyridinyl)oxy]phenyl]but-2-enoic acid

3-methoxy-2-[2-[(4-phenoxy-2-pyridinyl)oxy]phenyl]but-2-enoic acid (PubChem CID 66619986) has the molecular formula C22H19NO5 and a molecular weight of 377.40 g/mol. Its IUPAC name is 3-methoxy-2-[2-[(4-phenoxy-2-pyridinyl)oxy]phenyl]but-2-enoic acid.

Molecular Properties

Compound Name3-methoxy-2-[2-[(4-phenoxy-2-pyridinyl)oxy]phenyl]but-2-enoic acid
PubChem CID66619986
Molecular FormulaC22H19NO5
Molecular Weight377.40 g/mol
Exact Mass377.13
IUPAC Name3-methoxy-2-[2-[(4-phenoxy-2-pyridinyl)oxy]phenyl]but-2-enoic acid
SMILESCOC(C)=C(C(=O)O)c1ccccc1Oc1cc(Oc2ccccc2)ccn1
InChIInChI=1S/C22H19NO5/c1-15(26-2)21(22(24)25)18-10-6-7-11-19(18)28-20-14-17(12-13-23-20)27-16-8-4-3-5-9-16/h3-14H,1-2H3,(H,24,25)
InChIKeyJRAUAGHPRZHHQO-UHFFFAOYSA-N
XLogP5.13
TPSA77.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.40
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[2-[(4-tert-butyl-2-pyridinyl)oxy]phenyl]-3-methoxybut-2-enoic acid
CID 66620236
3-methoxy-2-[2-(3-propan-2-yloxyphenoxy)phenyl]but-2-enoic acid
CID 66620411
(E)-2-[2-[[2-(2-cyanophenoxy)-4-pyridinyl]oxy]phenyl]but-2-enoic acid
CID 68535372
methyl 2-[(2-chloro-4-pyridinyl)oxy]benzoate
CID 86634716
2-[(4-cyano-2-pyridinyl)oxy]benzoic acid
CID 61395565
2-phenoxypyridine-4-carboxylic acid
CID 21494431
(E)-2-[2-[6-[(2-chloro-3-pyridinyl)oxy]pyrimidin-4-yl]oxyphenyl]but-2-enoic acid
CID 87445891
2-pyrazin-2-yloxybenzoic acid
CID 61395597
N-methyl-2-(3-phenoxyphenoxy)pyridin-4-amine
CID 175086135
methyl (Z)-2-[2-(6-chloropyrimidin-4-yl)oxyphenyl]but-2-enoate
CID 59887477
1-[5-amino-2-[(2-methoxy-4-pyridinyl)oxy]phenyl]ethanone
CID 116541549
2-methyl-3-[(4-methyl-2-pyridinyl)oxy]benzoic acid
CID 82830521

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-2-[2-[(4-phenoxy-2-pyridinyl)oxy]phenyl]but-2-enoic acid?
The IUPAC name of 3-methoxy-2-[2-[(4-phenoxy-2-pyridinyl)oxy]phenyl]but-2-enoic acid (CID 66619986) is 3-methoxy-2-[2-[(4-phenoxy-2-pyridinyl)oxy]phenyl]but-2-enoic acid.
What is the SMILES notation for 3-methoxy-2-[2-[(4-phenoxy-2-pyridinyl)oxy]phenyl]but-2-enoic acid?
The canonical SMILES for 3-methoxy-2-[2-[(4-phenoxy-2-pyridinyl)oxy]phenyl]but-2-enoic acid is COC(C)=C(C(=O)O)c1ccccc1Oc1cc(Oc2ccccc2)ccn1.
What is the InChIKey of 3-methoxy-2-[2-[(4-phenoxy-2-pyridinyl)oxy]phenyl]but-2-enoic acid?
The InChIKey is JRAUAGHPRZHHQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19NO5/c1-15(26-2)21(22(24)25)18-10-6-7-11-19(18)28-20-14-17(12-13-23-20)27-16-8-4-3-5-9-16/h3-14H,1-2H3,(H,24,25).
What are the key properties of 3-methoxy-2-[2-[(4-phenoxy-2-pyridinyl)oxy]phenyl]but-2-enoic acid?
3-methoxy-2-[2-[(4-phenoxy-2-pyridinyl)oxy]phenyl]but-2-enoic acid has a molecular weight of 377.40 g/mol, XLogP of 5.13, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-2-[2-[(4-phenoxy-2-pyridinyl)oxy]phenyl]but-2-enoic acid is sourced from PubChem (CID 66619986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).