decyl (E)-2-methyl-3-[4-(pyridin-3-ylmethyl)phenyl]prop-2-enoate

C26H35NO2 — CID 70505759

IUPACdecyl (E)-2-methyl-3-[4-(pyridin-3-ylmethyl)phenyl]prop-2-enoate
SMILESCCCCCCCCCCOC(=O)/C(C)=C/c1ccc(Cc2cccnc2)cc1
InChIInChI=1S/C26H35NO2/c1-3-4-5-6-7-8-9-10-18-29-26(28)22(2)19-23-13-15-24(16-14-23)20-25-12-11-17-27-21-25/h11-17,19,21H,3-10,18,20H2,1-2H3/b22-19+
InChIKeyDZWMMZJLAZKPSY-ZBJSNUHESA-N
MW393.57 g/mol
LogP6.76
Rot. Bonds13

About decyl (E)-2-methyl-3-[4-(pyridin-3-ylmethyl)phenyl]prop-2-enoate

decyl (E)-2-methyl-3-[4-(pyridin-3-ylmethyl)phenyl]prop-2-enoate (PubChem CID 70505759) has the molecular formula C26H35NO2 and a molecular weight of 393.57 g/mol. Its IUPAC name is decyl (E)-2-methyl-3-[4-(pyridin-3-ylmethyl)phenyl]prop-2-enoate.

Molecular Properties

Compound Namedecyl (E)-2-methyl-3-[4-(pyridin-3-ylmethyl)phenyl]prop-2-enoate
PubChem CID70505759
Molecular FormulaC26H35NO2
Molecular Weight393.57 g/mol
Exact Mass393.27
IUPAC Namedecyl (E)-2-methyl-3-[4-(pyridin-3-ylmethyl)phenyl]prop-2-enoate
SMILESCCCCCCCCCCOC(=O)/C(C)=C/c1ccc(Cc2cccnc2)cc1
InChIInChI=1S/C26H35NO2/c1-3-4-5-6-7-8-9-10-18-29-26(28)22(2)19-23-13-15-24(16-14-23)20-25-12-11-17-27-21-25/h11-17,19,21H,3-10,18,20H2,1-2H3/b22-19+
InChIKeyDZWMMZJLAZKPSY-ZBJSNUHESA-N
XLogP6.76
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.57
LogP ≤ 56.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

hexyl 2-methyl-3-phenylprop-2-enoate
CID 174586254
(3,5-ditert-butylphenyl) (E)-2-methyl-3-[4-(pyridin-3-ylmethyl)phenyl]prop-2-enoate
CID 70505468
(Z)-2-chloro-3-[4-(pyridin-3-ylmethyl)phenyl]prop-2-enoic acid
CID 88717659
heptyl pyridine-3-carboxylate
CID 531638
dioctadecyl 2-(dipyridin-3-ylmethylidene)propanedioate
CID 102008253
ethyl (E)-3-[4-[(2-chloro-3-pyridinyl)methyl]phenyl]-2-methylprop-2-enoate
CID 88708255
pyridin-3-ylmethyl hexatetracontanoate
CID 102180878
ethyl 3-oxo-2-[4-(pyridin-3-ylmethyl)phenoxy]butanoate
CID 70479044
[(E)-hexadec-9-enyl] pyridine-3-carboxylate
CID 91712082
3-butylpyridine;ethyl dodecanoate;hydrobromide
CID 175058643
pentyl 2-hydroxy-3-phenylprop-2-enoate
CID 139668061
undecyl (E)-2-methylbut-2-enoate
CID 91701896

Frequently Asked Questions

What is the IUPAC name of decyl (E)-2-methyl-3-[4-(pyridin-3-ylmethyl)phenyl]prop-2-enoate?
The IUPAC name of decyl (E)-2-methyl-3-[4-(pyridin-3-ylmethyl)phenyl]prop-2-enoate (CID 70505759) is decyl (E)-2-methyl-3-[4-(pyridin-3-ylmethyl)phenyl]prop-2-enoate.
What is the SMILES notation for decyl (E)-2-methyl-3-[4-(pyridin-3-ylmethyl)phenyl]prop-2-enoate?
The canonical SMILES for decyl (E)-2-methyl-3-[4-(pyridin-3-ylmethyl)phenyl]prop-2-enoate is CCCCCCCCCCOC(=O)/C(C)=C/c1ccc(Cc2cccnc2)cc1.
What is the InChIKey of decyl (E)-2-methyl-3-[4-(pyridin-3-ylmethyl)phenyl]prop-2-enoate?
The InChIKey is DZWMMZJLAZKPSY-ZBJSNUHESA-N. The full InChI is InChI=1S/C26H35NO2/c1-3-4-5-6-7-8-9-10-18-29-26(28)22(2)19-23-13-15-24(16-14-23)20-25-12-11-17-27-21-25/h11-17,19,21H,3-10,18,20H2,1-2H3/b22-19+.
What are the key properties of decyl (E)-2-methyl-3-[4-(pyridin-3-ylmethyl)phenyl]prop-2-enoate?
decyl (E)-2-methyl-3-[4-(pyridin-3-ylmethyl)phenyl]prop-2-enoate has a molecular weight of 393.57 g/mol, XLogP of 6.76, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for decyl (E)-2-methyl-3-[4-(pyridin-3-ylmethyl)phenyl]prop-2-enoate is sourced from PubChem (CID 70505759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).