(E)-3-[3-methyl-2-(pyridin-4-ylmethoxy)phenyl]prop-2-enoic acid

C16H15NO3 — CID 115957332

IUPAC(E)-3-[3-methyl-2-(pyridin-4-ylmethoxy)phenyl]prop-2-enoic acid
SMILESCc1cccc(/C=C/C(=O)O)c1OCc1ccncc1
InChIInChI=1S/C16H15NO3/c1-12-3-2-4-14(5-6-15(18)19)16(12)20-11-13-7-9-17-10-8-13/h2-10H,11H2,1H3,(H,18,19)/b6-5+
InChIKeySYYNYGGENQKPIF-AATRIKPKSA-N
MW269.30 g/mol
LogP3.07
Rot. Bonds5

About (E)-3-[3-methyl-2-(pyridin-4-ylmethoxy)phenyl]prop-2-enoic acid

(E)-3-[3-methyl-2-(pyridin-4-ylmethoxy)phenyl]prop-2-enoic acid (PubChem CID 115957332) has the molecular formula C16H15NO3 and a molecular weight of 269.30 g/mol. Its IUPAC name is (E)-3-[3-methyl-2-(pyridin-4-ylmethoxy)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-methyl-2-(pyridin-4-ylmethoxy)phenyl]prop-2-enoic acid
PubChem CID115957332
Molecular FormulaC16H15NO3
Molecular Weight269.30 g/mol
Exact Mass269.11
IUPAC Name(E)-3-[3-methyl-2-(pyridin-4-ylmethoxy)phenyl]prop-2-enoic acid
SMILESCc1cccc(/C=C/C(=O)O)c1OCc1ccncc1
InChIInChI=1S/C16H15NO3/c1-12-3-2-4-14(5-6-15(18)19)16(12)20-11-13-7-9-17-10-8-13/h2-10H,11H2,1H3,(H,18,19)/b6-5+
InChIKeySYYNYGGENQKPIF-AATRIKPKSA-N
XLogP3.07
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.30
LogP ≤ 53.07
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-bromo-2-(pyridin-4-ylmethoxy)phenyl]prop-2-enoic acid
CID 76899316
(E)-3-[2-[(3-chlorophenyl)methoxy]-3-methylphenyl]prop-2-enoic acid
CID 115957240
(Z)-3-[2-[(E)-3-(3-methyl-2-phenylmethoxyphenyl)prop-2-enyl]phenyl]prop-2-enoic acid
CID 177394231
3-[2-(pyridin-4-ylmethoxy)phenyl]prop-2-enoic acid
CID 53405811
(E)-3-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methylphenyl]prop-2-enoic acid
CID 115957207
(E)-3-[3-methyl-2-[(2-methyl-1,3-thiazol-5-yl)methoxy]phenyl]prop-2-enoic acid
CID 115957279
(E)-3-[2-(2-fluoroethoxy)-3-methylphenyl]prop-2-enoic acid
CID 112614415
3-(3-bromo-2-phenylmethoxyphenyl)prop-2-enoic acid
CID 76899319
(E)-3-[2-[3-(dimethylamino)-3-oxopropoxy]-3-methylphenyl]prop-2-enoic acid
CID 115957323
(E)-3-[2-[2-(diethylamino)-2-oxoethoxy]-3-methylphenyl]prop-2-enoic acid
CID 115957315
3-[3-bromo-2-[(3-methylphenyl)methoxy]phenyl]prop-2-enoic acid
CID 76997960
(E)-3-[3-methyl-2-(2-oxo-2-propan-2-yloxyethoxy)phenyl]prop-2-enoic acid
CID 115957239

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-methyl-2-(pyridin-4-ylmethoxy)phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3-methyl-2-(pyridin-4-ylmethoxy)phenyl]prop-2-enoic acid (CID 115957332) is (E)-3-[3-methyl-2-(pyridin-4-ylmethoxy)phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-methyl-2-(pyridin-4-ylmethoxy)phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3-methyl-2-(pyridin-4-ylmethoxy)phenyl]prop-2-enoic acid is Cc1cccc(/C=C/C(=O)O)c1OCc1ccncc1.
What is the InChIKey of (E)-3-[3-methyl-2-(pyridin-4-ylmethoxy)phenyl]prop-2-enoic acid?
The InChIKey is SYYNYGGENQKPIF-AATRIKPKSA-N. The full InChI is InChI=1S/C16H15NO3/c1-12-3-2-4-14(5-6-15(18)19)16(12)20-11-13-7-9-17-10-8-13/h2-10H,11H2,1H3,(H,18,19)/b6-5+.
What are the key properties of (E)-3-[3-methyl-2-(pyridin-4-ylmethoxy)phenyl]prop-2-enoic acid?
(E)-3-[3-methyl-2-(pyridin-4-ylmethoxy)phenyl]prop-2-enoic acid has a molecular weight of 269.30 g/mol, XLogP of 3.07, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-methyl-2-(pyridin-4-ylmethoxy)phenyl]prop-2-enoic acid is sourced from PubChem (CID 115957332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).