3-[4-[[5-[(2-chlorophenyl)methoxy]-2-pyridinyl]oxy]-3-methylphenyl]prop-2-enoic acid

C22H18ClNO4 — CID 123253497

IUPAC3-[4-[[5-[(2-chlorophenyl)methoxy]-2-pyridinyl]oxy]-3-methylphenyl]prop-2-enoic acid
SMILESCc1cc(C=CC(=O)O)ccc1Oc1ccc(OCc2ccccc2Cl)cn1
InChIInChI=1S/C22H18ClNO4/c1-15-12-16(7-11-22(25)26)6-9-20(15)28-21-10-8-18(13-24-21)27-14-17-4-2-3-5-19(17)23/h2-13H,14H2,1H3,(H,25,26)
InChIKeyYULSGFLZRWURRT-UHFFFAOYSA-N
MW395.84 g/mol
LogP5.51
Rot. Bonds7

About 3-[4-[[5-[(2-chlorophenyl)methoxy]-2-pyridinyl]oxy]-3-methylphenyl]prop-2-enoic acid

3-[4-[[5-[(2-chlorophenyl)methoxy]-2-pyridinyl]oxy]-3-methylphenyl]prop-2-enoic acid (PubChem CID 123253497) has the molecular formula C22H18ClNO4 and a molecular weight of 395.84 g/mol. Its IUPAC name is 3-[4-[[5-[(2-chlorophenyl)methoxy]-2-pyridinyl]oxy]-3-methylphenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[4-[[5-[(2-chlorophenyl)methoxy]-2-pyridinyl]oxy]-3-methylphenyl]prop-2-enoic acid
PubChem CID123253497
Molecular FormulaC22H18ClNO4
Molecular Weight395.84 g/mol
Exact Mass395.09
IUPAC Name3-[4-[[5-[(2-chlorophenyl)methoxy]-2-pyridinyl]oxy]-3-methylphenyl]prop-2-enoic acid
SMILESCc1cc(C=CC(=O)O)ccc1Oc1ccc(OCc2ccccc2Cl)cn1
InChIInChI=1S/C22H18ClNO4/c1-15-12-16(7-11-22(25)26)6-9-20(15)28-21-10-8-18(13-24-21)27-14-17-4-2-3-5-19(17)23/h2-13H,14H2,1H3,(H,25,26)
InChIKeyYULSGFLZRWURRT-UHFFFAOYSA-N
XLogP5.51
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.84
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-[4-[[5-[(2-chlorophenyl)methoxy]-2-pyridinyl]oxy]-3-methylphenyl]-1-[4-[[4-[2-(4-fluorophenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one;hydrochloride
CID 173484082
3-[4-[[5-[(2-chlorophenyl)methoxy]-2-pyridinyl]oxy]-3-methylphenyl]-1-[4-[[4-[2-(3-methylphenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one
CID 77267646
3-[3-chloro-4-[[5-[(2,3-difluorophenyl)methoxy]-2-pyridinyl]oxy]-5-methylphenyl]prop-2-enoic acid
CID 67328208
3-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]prop-2-enoic acid
CID 4028497
2-(2-chlorophenoxy)-5-[(2-chlorophenyl)methoxy]pyridine
CID 141305144
2-[[4-[[5-[(2-chlorophenyl)methoxy]-2-pyridinyl]oxy]phenyl]methylidene]butanoic acid
CID 67327637
(E)-3-[3-chloro-4-[[5-[(2-chlorophenyl)methoxy]-2-pyridinyl]oxy]phenyl]-1-[4-[[4-[2-(4-methylphenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one;hydrochloride
CID 89123122
3-[3-chloro-4-[[5-[(2-chlorophenyl)methoxy]-2-pyridinyl]oxy]phenyl]-1-[4-[[4-[2-(4-methylphenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one;hydrochloride
CID 173483945
3-[4-[[5-[(2-chlorophenyl)methoxy]-2-pyridinyl]oxy]-3-fluorophenyl]-1-[4-[[4-[2-(4-methylphenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one
CID 77267735
(E)-3-[4-[[5-[(2-chlorophenyl)methoxy]-2-pyridinyl]oxy]-3-methoxyphenyl]-1-[4-[[4-[2-(4-methylphenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one
CID 53361313
(E)-3-[4-[[5-[(2,3-dichlorophenyl)methoxy]-2-pyridinyl]oxy]-3-methylphenyl]-1-[4-[[4-[2-(4-propan-2-ylphenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one;hydrochloride
CID 89123201
1-[4-[[4-[2-(4-chlorophenoxy)ethyl]phenyl]methyl]piperazin-1-yl]-3-[4-[[5-[(2-chlorophenyl)methoxy]-2-pyridinyl]oxy]-3-methoxyphenyl]prop-2-en-1-one
CID 77267557

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[5-[(2-chlorophenyl)methoxy]-2-pyridinyl]oxy]-3-methylphenyl]prop-2-enoic acid?
The IUPAC name of 3-[4-[[5-[(2-chlorophenyl)methoxy]-2-pyridinyl]oxy]-3-methylphenyl]prop-2-enoic acid (CID 123253497) is 3-[4-[[5-[(2-chlorophenyl)methoxy]-2-pyridinyl]oxy]-3-methylphenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[4-[[5-[(2-chlorophenyl)methoxy]-2-pyridinyl]oxy]-3-methylphenyl]prop-2-enoic acid?
The canonical SMILES for 3-[4-[[5-[(2-chlorophenyl)methoxy]-2-pyridinyl]oxy]-3-methylphenyl]prop-2-enoic acid is Cc1cc(C=CC(=O)O)ccc1Oc1ccc(OCc2ccccc2Cl)cn1.
What is the InChIKey of 3-[4-[[5-[(2-chlorophenyl)methoxy]-2-pyridinyl]oxy]-3-methylphenyl]prop-2-enoic acid?
The InChIKey is YULSGFLZRWURRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClNO4/c1-15-12-16(7-11-22(25)26)6-9-20(15)28-21-10-8-18(13-24-21)27-14-17-4-2-3-5-19(17)23/h2-13H,14H2,1H3,(H,25,26).
What are the key properties of 3-[4-[[5-[(2-chlorophenyl)methoxy]-2-pyridinyl]oxy]-3-methylphenyl]prop-2-enoic acid?
3-[4-[[5-[(2-chlorophenyl)methoxy]-2-pyridinyl]oxy]-3-methylphenyl]prop-2-enoic acid has a molecular weight of 395.84 g/mol, XLogP of 5.51, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[5-[(2-chlorophenyl)methoxy]-2-pyridinyl]oxy]-3-methylphenyl]prop-2-enoic acid is sourced from PubChem (CID 123253497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).