3-[3,5-dimethyl-4-(pyridin-3-ylmethoxy)phenyl]prop-2-enoic acid

C17H17NO3 — CID 53405816

IUPAC3-[3,5-dimethyl-4-(pyridin-3-ylmethoxy)phenyl]prop-2-enoic acid
SMILESCc1cc(C=CC(=O)O)cc(C)c1OCc1cccnc1
InChIInChI=1S/C17H17NO3/c1-12-8-14(5-6-16(19)20)9-13(2)17(12)21-11-15-4-3-7-18-10-15/h3-10H,11H2,1-2H3,(H,19,20)
InChIKeyDDPLTOVOCMJWAA-UHFFFAOYSA-N
MW283.33 g/mol
LogP3.38
Rot. Bonds5

About 3-[3,5-dimethyl-4-(pyridin-3-ylmethoxy)phenyl]prop-2-enoic acid

3-[3,5-dimethyl-4-(pyridin-3-ylmethoxy)phenyl]prop-2-enoic acid (PubChem CID 53405816) has the molecular formula C17H17NO3 and a molecular weight of 283.33 g/mol. Its IUPAC name is 3-[3,5-dimethyl-4-(pyridin-3-ylmethoxy)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[3,5-dimethyl-4-(pyridin-3-ylmethoxy)phenyl]prop-2-enoic acid
PubChem CID53405816
Molecular FormulaC17H17NO3
Molecular Weight283.33 g/mol
Exact Mass283.12
IUPAC Name3-[3,5-dimethyl-4-(pyridin-3-ylmethoxy)phenyl]prop-2-enoic acid
SMILESCc1cc(C=CC(=O)O)cc(C)c1OCc1cccnc1
InChIInChI=1S/C17H17NO3/c1-12-8-14(5-6-16(19)20)9-13(2)17(12)21-11-15-4-3-7-18-10-15/h3-10H,11H2,1-2H3,(H,19,20)
InChIKeyDDPLTOVOCMJWAA-UHFFFAOYSA-N
XLogP3.38
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[3,5-difluoro-4-(pyridin-3-ylmethoxy)phenyl]prop-2-enoic acid
CID 79881578
3,5-dimethyl-4-(pyridin-3-ylmethoxy)benzaldehyde
CID 16770145
(E)-3-[3-fluoro-4-(pyridin-3-ylmethoxy)phenyl]prop-2-enoic acid
CID 107692327
(Z)-3-(3,5-dimethyl-4-phenylmethoxyphenyl)prop-2-enamide
CID 170876730
N,3,5-trimethyl-4-(pyridin-3-ylmethoxy)benzamide
CID 166187994
3,5-dimethyl-4-(pyridin-3-ylmethoxy)aniline
CID 63690803
3-[3-ethoxy-2-(pyridin-3-ylmethoxy)phenyl]prop-2-enoic acid
CID 57361426
N'-[3,5-dimethyl-4-(pyridin-3-ylmethoxy)benzoyl]pyridine-3-carbohydrazide
CID 39716937
methyl (E)-3-[3-bromo-5-chloro-4-(pyridin-3-ylmethoxy)phenyl]prop-2-enoate
CID 91686164
3,5-dimethyl-N-[2-(methylamino)ethyl]-4-(pyridin-3-ylmethoxy)benzamide
CID 119503562
3-[4-methyl-3-(pyridin-3-ylmethylsulfamoyl)phenyl]prop-2-enoic acid
CID 940353
3-[[3,5-dimethyl-4-(pyridin-3-ylmethoxy)benzoyl]-methylamino]-2-methylpropanoic acid
CID 120524284

Frequently Asked Questions

What is the IUPAC name of 3-[3,5-dimethyl-4-(pyridin-3-ylmethoxy)phenyl]prop-2-enoic acid?
The IUPAC name of 3-[3,5-dimethyl-4-(pyridin-3-ylmethoxy)phenyl]prop-2-enoic acid (CID 53405816) is 3-[3,5-dimethyl-4-(pyridin-3-ylmethoxy)phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[3,5-dimethyl-4-(pyridin-3-ylmethoxy)phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[3,5-dimethyl-4-(pyridin-3-ylmethoxy)phenyl]prop-2-enoic acid is Cc1cc(C=CC(=O)O)cc(C)c1OCc1cccnc1.
What is the InChIKey of 3-[3,5-dimethyl-4-(pyridin-3-ylmethoxy)phenyl]prop-2-enoic acid?
The InChIKey is DDPLTOVOCMJWAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO3/c1-12-8-14(5-6-16(19)20)9-13(2)17(12)21-11-15-4-3-7-18-10-15/h3-10H,11H2,1-2H3,(H,19,20).
What are the key properties of 3-[3,5-dimethyl-4-(pyridin-3-ylmethoxy)phenyl]prop-2-enoic acid?
3-[3,5-dimethyl-4-(pyridin-3-ylmethoxy)phenyl]prop-2-enoic acid has a molecular weight of 283.33 g/mol, XLogP of 3.38, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,5-dimethyl-4-(pyridin-3-ylmethoxy)phenyl]prop-2-enoic acid is sourced from PubChem (CID 53405816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).