(E)-5-[7-chloro-5-[4-(morpholine-4-carbonyl)phenyl]-1-benzofuran-2-yl]-1-pyridin-2-ylpent-1-en-3-one

C29H25ClN2O4 — CID 147093811

IUPAC(E)-5-[7-chloro-5-[4-(morpholine-4-carbonyl)phenyl]-1-benzofuran-2-yl]-1-pyridin-2-ylpent-1-en-3-one
SMILESO=C(/C=C/c1ccccn1)CCc1cc2cc(-c3ccc(C(=O)N4CCOCC4)cc3)cc(Cl)c2o1
InChIInChI=1S/C29H25ClN2O4/c30-27-19-22(20-4-6-21(7-5-20)29(34)32-13-15-35-16-14-32)17-23-18-26(36-28(23)27)11-10-25(33)9-8-24-3-1-2-12-31-24/h1-9,12,17-19H,10-11,13-16H2/b9-8+
InChIKeyBJICJHKKFGDBAO-CMDGGOBGSA-N
MW500.98 g/mol
LogP5.84
Rot. Bonds7

About (E)-5-[7-chloro-5-[4-(morpholine-4-carbonyl)phenyl]-1-benzofuran-2-yl]-1-pyridin-2-ylpent-1-en-3-one

(E)-5-[7-chloro-5-[4-(morpholine-4-carbonyl)phenyl]-1-benzofuran-2-yl]-1-pyridin-2-ylpent-1-en-3-one (PubChem CID 147093811) has the molecular formula C29H25ClN2O4 and a molecular weight of 500.98 g/mol. Its IUPAC name is (E)-5-[7-chloro-5-[4-(morpholine-4-carbonyl)phenyl]-1-benzofuran-2-yl]-1-pyridin-2-ylpent-1-en-3-one.

Molecular Properties

Compound Name(E)-5-[7-chloro-5-[4-(morpholine-4-carbonyl)phenyl]-1-benzofuran-2-yl]-1-pyridin-2-ylpent-1-en-3-one
PubChem CID147093811
Molecular FormulaC29H25ClN2O4
Molecular Weight500.98 g/mol
Exact Mass500.15
IUPAC Name(E)-5-[7-chloro-5-[4-(morpholine-4-carbonyl)phenyl]-1-benzofuran-2-yl]-1-pyridin-2-ylpent-1-en-3-one
SMILESO=C(/C=C/c1ccccn1)CCc1cc2cc(-c3ccc(C(=O)N4CCOCC4)cc3)cc(Cl)c2o1
InChIInChI=1S/C29H25ClN2O4/c30-27-19-22(20-4-6-21(7-5-20)29(34)32-13-15-35-16-14-32)17-23-18-26(36-28(23)27)11-10-25(33)9-8-24-3-1-2-12-31-24/h1-9,12,17-19H,10-11,13-16H2/b9-8+
InChIKeyBJICJHKKFGDBAO-CMDGGOBGSA-N
XLogP5.84
TPSA72.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.98
LogP ≤ 55.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-5-[7-chloro-5-[4-(morpholine-4-carbonyl)phenyl]-1-benzofuran-2-yl]-1-pyridin-2-ylpent-1-en-3-one?
The IUPAC name of (E)-5-[7-chloro-5-[4-(morpholine-4-carbonyl)phenyl]-1-benzofuran-2-yl]-1-pyridin-2-ylpent-1-en-3-one (CID 147093811) is (E)-5-[7-chloro-5-[4-(morpholine-4-carbonyl)phenyl]-1-benzofuran-2-yl]-1-pyridin-2-ylpent-1-en-3-one.
What is the SMILES notation for (E)-5-[7-chloro-5-[4-(morpholine-4-carbonyl)phenyl]-1-benzofuran-2-yl]-1-pyridin-2-ylpent-1-en-3-one?
The canonical SMILES for (E)-5-[7-chloro-5-[4-(morpholine-4-carbonyl)phenyl]-1-benzofuran-2-yl]-1-pyridin-2-ylpent-1-en-3-one is O=C(/C=C/c1ccccn1)CCc1cc2cc(-c3ccc(C(=O)N4CCOCC4)cc3)cc(Cl)c2o1.
What is the InChIKey of (E)-5-[7-chloro-5-[4-(morpholine-4-carbonyl)phenyl]-1-benzofuran-2-yl]-1-pyridin-2-ylpent-1-en-3-one?
The InChIKey is BJICJHKKFGDBAO-CMDGGOBGSA-N. The full InChI is InChI=1S/C29H25ClN2O4/c30-27-19-22(20-4-6-21(7-5-20)29(34)32-13-15-35-16-14-32)17-23-18-26(36-28(23)27)11-10-25(33)9-8-24-3-1-2-12-31-24/h1-9,12,17-19H,10-11,13-16H2/b9-8+.
What are the key properties of (E)-5-[7-chloro-5-[4-(morpholine-4-carbonyl)phenyl]-1-benzofuran-2-yl]-1-pyridin-2-ylpent-1-en-3-one?
(E)-5-[7-chloro-5-[4-(morpholine-4-carbonyl)phenyl]-1-benzofuran-2-yl]-1-pyridin-2-ylpent-1-en-3-one has a molecular weight of 500.98 g/mol, XLogP of 5.84, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-5-[7-chloro-5-[4-(morpholine-4-carbonyl)phenyl]-1-benzofuran-2-yl]-1-pyridin-2-ylpent-1-en-3-one is sourced from PubChem (CID 147093811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).