(E)-7-(2-bromophenyl)-7-pyridin-3-ylhept-6-enoic acid

C18H18BrNO2 — CID 13417273

IUPAC(E)-7-(2-bromophenyl)-7-pyridin-3-ylhept-6-enoic acid
SMILESO=C(O)CCCC/C=C(\c1cccnc1)c1ccccc1Br
InChIInChI=1S/C18H18BrNO2/c19-17-10-5-4-9-16(17)15(14-7-6-12-20-13-14)8-2-1-3-11-18(21)22/h4-10,12-13H,1-3,11H2,(H,21,22)/b15-8+
InChIKeyGQLNUJZEZUHJCP-OVCLIPMQSA-N
MW360.25 g/mol
LogP4.92
Rot. Bonds7

About (E)-7-(2-bromophenyl)-7-pyridin-3-ylhept-6-enoic acid

(E)-7-(2-bromophenyl)-7-pyridin-3-ylhept-6-enoic acid (PubChem CID 13417273) has the molecular formula C18H18BrNO2 and a molecular weight of 360.25 g/mol. Its IUPAC name is (E)-7-(2-bromophenyl)-7-pyridin-3-ylhept-6-enoic acid.

Molecular Properties

Compound Name(E)-7-(2-bromophenyl)-7-pyridin-3-ylhept-6-enoic acid
PubChem CID13417273
Molecular FormulaC18H18BrNO2
Molecular Weight360.25 g/mol
Exact Mass359.05
IUPAC Name(E)-7-(2-bromophenyl)-7-pyridin-3-ylhept-6-enoic acid
SMILESO=C(O)CCCC/C=C(\c1cccnc1)c1ccccc1Br
InChIInChI=1S/C18H18BrNO2/c19-17-10-5-4-9-16(17)15(14-7-6-12-20-13-14)8-2-1-3-11-18(21)22/h4-10,12-13H,1-3,11H2,(H,21,22)/b15-8+
InChIKeyGQLNUJZEZUHJCP-OVCLIPMQSA-N
XLogP4.92
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.25
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-10-phenyl-10-pyridin-3-yldec-9-enoic acid
CID 13417263
(E)-12-phenyl-12-pyridin-3-yldodec-11-enoic acid
CID 13417267
(E)-7-phenyl-7-pyridin-3-ylhept-6-enamide
CID 13417329
(E)-7-pyridin-3-yl-7-thiophen-2-ylhept-6-enoic acid
CID 13285833
6-[4-(naphthalene-1-carbonylamino)phenyl]-6-pyridin-3-ylhex-5-enoic acid
CID 54065609
(Z)-6-[4-[(2-phenylbenzoyl)amino]phenyl]-6-pyridin-3-ylhex-5-enoic acid
CID 19099626
(Z)-7-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-7-pyridin-3-ylhept-6-enoic acid
CID 10320222
3-[(E)-1-phenylhex-1-enyl]pyridine
CID 67869388
6-[3-[methyl(3-phenylprop-2-ynoyl)amino]phenyl]-6-pyridin-3-ylhex-5-enoic acid
CID 54468032
(Z)-2,2-dimethyl-7-phenyl-7-pyridin-3-ylhept-6-enoic acid
CID 13417291
8-[4-[(4-chlorophenyl)sulfonylamino]phenyl]-8-pyridin-3-yloct-7-enoic acid
CID 57268349
6-[3-(naphthalen-1-ylsulfonylamino)phenyl]-6-pyridin-3-ylhex-5-enoic acid
CID 54239564

Frequently Asked Questions

What is the IUPAC name of (E)-7-(2-bromophenyl)-7-pyridin-3-ylhept-6-enoic acid?
The IUPAC name of (E)-7-(2-bromophenyl)-7-pyridin-3-ylhept-6-enoic acid (CID 13417273) is (E)-7-(2-bromophenyl)-7-pyridin-3-ylhept-6-enoic acid.
What is the SMILES notation for (E)-7-(2-bromophenyl)-7-pyridin-3-ylhept-6-enoic acid?
The canonical SMILES for (E)-7-(2-bromophenyl)-7-pyridin-3-ylhept-6-enoic acid is O=C(O)CCCC/C=C(\c1cccnc1)c1ccccc1Br.
What is the InChIKey of (E)-7-(2-bromophenyl)-7-pyridin-3-ylhept-6-enoic acid?
The InChIKey is GQLNUJZEZUHJCP-OVCLIPMQSA-N. The full InChI is InChI=1S/C18H18BrNO2/c19-17-10-5-4-9-16(17)15(14-7-6-12-20-13-14)8-2-1-3-11-18(21)22/h4-10,12-13H,1-3,11H2,(H,21,22)/b15-8+.
What are the key properties of (E)-7-(2-bromophenyl)-7-pyridin-3-ylhept-6-enoic acid?
(E)-7-(2-bromophenyl)-7-pyridin-3-ylhept-6-enoic acid has a molecular weight of 360.25 g/mol, XLogP of 4.92, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-7-(2-bromophenyl)-7-pyridin-3-ylhept-6-enoic acid is sourced from PubChem (CID 13417273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).