(E)-7-(1,3-benzodioxol-5-yl)-7-pyridin-3-ylhept-6-enoic acid

C19H19NO4 — CID 13285832

IUPAC(E)-7-(1,3-benzodioxol-5-yl)-7-pyridin-3-ylhept-6-enoic acid
SMILESO=C(O)CCCC/C=C(/c1cccnc1)c1ccc2c(c1)OCO2
InChIInChI=1S/C19H19NO4/c21-19(22)7-3-1-2-6-16(15-5-4-10-20-12-15)14-8-9-17-18(11-14)24-13-23-17/h4-6,8-12H,1-3,7,13H2,(H,21,22)/b16-6+
InChIKeyCYUMKTIXQHGAKU-OMCISZLKSA-N
MW325.36 g/mol
LogP3.89
Rot. Bonds7

About (E)-7-(1,3-benzodioxol-5-yl)-7-pyridin-3-ylhept-6-enoic acid

(E)-7-(1,3-benzodioxol-5-yl)-7-pyridin-3-ylhept-6-enoic acid (PubChem CID 13285832) has the molecular formula C19H19NO4 and a molecular weight of 325.36 g/mol. Its IUPAC name is (E)-7-(1,3-benzodioxol-5-yl)-7-pyridin-3-ylhept-6-enoic acid.

Molecular Properties

Compound Name(E)-7-(1,3-benzodioxol-5-yl)-7-pyridin-3-ylhept-6-enoic acid
PubChem CID13285832
Molecular FormulaC19H19NO4
Molecular Weight325.36 g/mol
Exact Mass325.13
IUPAC Name(E)-7-(1,3-benzodioxol-5-yl)-7-pyridin-3-ylhept-6-enoic acid
SMILESO=C(O)CCCC/C=C(/c1cccnc1)c1ccc2c(c1)OCO2
InChIInChI=1S/C19H19NO4/c21-19(22)7-3-1-2-6-16(15-5-4-10-20-12-15)14-8-9-17-18(11-14)24-13-23-17/h4-6,8-12H,1-3,7,13H2,(H,21,22)/b16-6+
InChIKeyCYUMKTIXQHGAKU-OMCISZLKSA-N
XLogP3.89
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.36
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-7-(1,3-benzodioxol-5-yl)-7-pyridin-3-ylhept-6-enoic acid?
The IUPAC name of (E)-7-(1,3-benzodioxol-5-yl)-7-pyridin-3-ylhept-6-enoic acid (CID 13285832) is (E)-7-(1,3-benzodioxol-5-yl)-7-pyridin-3-ylhept-6-enoic acid.
What is the SMILES notation for (E)-7-(1,3-benzodioxol-5-yl)-7-pyridin-3-ylhept-6-enoic acid?
The canonical SMILES for (E)-7-(1,3-benzodioxol-5-yl)-7-pyridin-3-ylhept-6-enoic acid is O=C(O)CCCC/C=C(/c1cccnc1)c1ccc2c(c1)OCO2.
What is the InChIKey of (E)-7-(1,3-benzodioxol-5-yl)-7-pyridin-3-ylhept-6-enoic acid?
The InChIKey is CYUMKTIXQHGAKU-OMCISZLKSA-N. The full InChI is InChI=1S/C19H19NO4/c21-19(22)7-3-1-2-6-16(15-5-4-10-20-12-15)14-8-9-17-18(11-14)24-13-23-17/h4-6,8-12H,1-3,7,13H2,(H,21,22)/b16-6+.
What are the key properties of (E)-7-(1,3-benzodioxol-5-yl)-7-pyridin-3-ylhept-6-enoic acid?
(E)-7-(1,3-benzodioxol-5-yl)-7-pyridin-3-ylhept-6-enoic acid has a molecular weight of 325.36 g/mol, XLogP of 3.89, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-7-(1,3-benzodioxol-5-yl)-7-pyridin-3-ylhept-6-enoic acid is sourced from PubChem (CID 13285832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).