(E)-3-[4-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-2-methylphenyl]prop-2-enoic acid

C17H21NO3 — CID 114411497

IUPAC(E)-3-[4-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-2-methylphenyl]prop-2-enoic acid
SMILESCOCC1=CCN(c2ccc(/C=C/C(=O)O)c(C)c2)CC1
InChIInChI=1S/C17H21NO3/c1-13-11-16(5-3-15(13)4-6-17(19)20)18-9-7-14(8-10-18)12-21-2/h3-7,11H,8-10,12H2,1-2H3,(H,19,20)/b6-4+
InChIKeyRFNMJFPHHUPWIK-GQCTYLIASA-N
MW287.36 g/mol
LogP2.88
Rot. Bonds5

About (E)-3-[4-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-2-methylphenyl]prop-2-enoic acid

(E)-3-[4-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-2-methylphenyl]prop-2-enoic acid (PubChem CID 114411497) has the molecular formula C17H21NO3 and a molecular weight of 287.36 g/mol. Its IUPAC name is (E)-3-[4-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-2-methylphenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-2-methylphenyl]prop-2-enoic acid
PubChem CID114411497
Molecular FormulaC17H21NO3
Molecular Weight287.36 g/mol
Exact Mass287.15
IUPAC Name(E)-3-[4-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-2-methylphenyl]prop-2-enoic acid
SMILESCOCC1=CCN(c2ccc(/C=C/C(=O)O)c(C)c2)CC1
InChIInChI=1S/C17H21NO3/c1-13-11-16(5-3-15(13)4-6-17(19)20)18-9-7-14(8-10-18)12-21-2/h3-7,11H,8-10,12H2,1-2H3,(H,19,20)/b6-4+
InChIKeyRFNMJFPHHUPWIK-GQCTYLIASA-N
XLogP2.88
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-[4-[4-(methoxymethyl)piperidin-1-yl]-2-methylphenyl]prop-2-enoic acid
CID 76997447
3-[4-(1,3-dihydroisoindol-2-yl)-2-methylphenyl]prop-2-enoic acid
CID 76937352
3-[2-methyl-4-(2-methylpiperidin-1-yl)phenyl]prop-2-enoic acid
CID 76936659
(E)-3-[2-methyl-4-(2-propylpiperidin-1-yl)phenyl]prop-2-enoic acid
CID 83044280
2-[1-(ethylamino)ethyl]-5-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]phenol
CID 114410444
4-[(E)-2-carboxyethenyl]-3-methylphenolate
CID 54694662
(E)-3-[5-(2,5-dioxopyrrolidin-1-yl)-2-methylphenyl]prop-2-enoic acid
CID 55200779
3-[2-methyl-4-(4-methylpyrazol-1-yl)phenyl]prop-2-enoic acid
CID 76936574
(E)-3-(4-iodo-2-methylphenyl)prop-2-enoic acid
CID 69072745
3-[4-(4-bromopyrazol-1-yl)-2-methylphenyl]prop-2-enoic acid
CID 76936594
3-[4-(ethoxycarbonylamino)-2-methylphenyl]prop-2-enoic acid
CID 54971431
3-(4-formyl-2-methylphenyl)prop-2-enoic acid
CID 169460435

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-2-methylphenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-2-methylphenyl]prop-2-enoic acid (CID 114411497) is (E)-3-[4-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-2-methylphenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-2-methylphenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-2-methylphenyl]prop-2-enoic acid is COCC1=CCN(c2ccc(/C=C/C(=O)O)c(C)c2)CC1.
What is the InChIKey of (E)-3-[4-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-2-methylphenyl]prop-2-enoic acid?
The InChIKey is RFNMJFPHHUPWIK-GQCTYLIASA-N. The full InChI is InChI=1S/C17H21NO3/c1-13-11-16(5-3-15(13)4-6-17(19)20)18-9-7-14(8-10-18)12-21-2/h3-7,11H,8-10,12H2,1-2H3,(H,19,20)/b6-4+.
What are the key properties of (E)-3-[4-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-2-methylphenyl]prop-2-enoic acid?
(E)-3-[4-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-2-methylphenyl]prop-2-enoic acid has a molecular weight of 287.36 g/mol, XLogP of 2.88, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-2-methylphenyl]prop-2-enoic acid is sourced from PubChem (CID 114411497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).