(E)-3-[4-(5-pentyl-2-pyridinyl)phenyl]prop-2-enoic acid

C19H21NO2 — CID 2058137

IUPAC(E)-3-[4-(5-pentyl-2-pyridinyl)phenyl]prop-2-enoic acid
SMILESCCCCCc1ccc(-c2ccc(/C=C/C(=O)O)cc2)nc1
InChIInChI=1S/C19H21NO2/c1-2-3-4-5-16-8-12-18(20-14-16)17-10-6-15(7-11-17)9-13-19(21)22/h6-14H,2-5H2,1H3,(H,21,22)/b13-9+
InChIKeyYKTWXCMHHNUDNN-UKTHLTGXSA-N
MW295.38 g/mol
LogP4.58
Rot. Bonds7

About (E)-3-[4-(5-pentyl-2-pyridinyl)phenyl]prop-2-enoic acid

(E)-3-[4-(5-pentyl-2-pyridinyl)phenyl]prop-2-enoic acid (PubChem CID 2058137) has the molecular formula C19H21NO2 and a molecular weight of 295.38 g/mol. Its IUPAC name is (E)-3-[4-(5-pentyl-2-pyridinyl)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-(5-pentyl-2-pyridinyl)phenyl]prop-2-enoic acid
PubChem CID2058137
Molecular FormulaC19H21NO2
Molecular Weight295.38 g/mol
Exact Mass295.16
IUPAC Name(E)-3-[4-(5-pentyl-2-pyridinyl)phenyl]prop-2-enoic acid
SMILESCCCCCc1ccc(-c2ccc(/C=C/C(=O)O)cc2)nc1
InChIInChI=1S/C19H21NO2/c1-2-3-4-5-16-8-12-18(20-14-16)17-10-6-15(7-11-17)9-13-19(21)22/h6-14H,2-5H2,1H3,(H,21,22)/b13-9+
InChIKeyYKTWXCMHHNUDNN-UKTHLTGXSA-N
XLogP4.58
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.38
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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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Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-(5-pentyl-2-pyridinyl)phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-(5-pentyl-2-pyridinyl)phenyl]prop-2-enoic acid (CID 2058137) is (E)-3-[4-(5-pentyl-2-pyridinyl)phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-(5-pentyl-2-pyridinyl)phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-(5-pentyl-2-pyridinyl)phenyl]prop-2-enoic acid is CCCCCc1ccc(-c2ccc(/C=C/C(=O)O)cc2)nc1.
What is the InChIKey of (E)-3-[4-(5-pentyl-2-pyridinyl)phenyl]prop-2-enoic acid?
The InChIKey is YKTWXCMHHNUDNN-UKTHLTGXSA-N. The full InChI is InChI=1S/C19H21NO2/c1-2-3-4-5-16-8-12-18(20-14-16)17-10-6-15(7-11-17)9-13-19(21)22/h6-14H,2-5H2,1H3,(H,21,22)/b13-9+.
What are the key properties of (E)-3-[4-(5-pentyl-2-pyridinyl)phenyl]prop-2-enoic acid?
(E)-3-[4-(5-pentyl-2-pyridinyl)phenyl]prop-2-enoic acid has a molecular weight of 295.38 g/mol, XLogP of 4.58, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-(5-pentyl-2-pyridinyl)phenyl]prop-2-enoic acid is sourced from PubChem (CID 2058137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).