(E,4R)-6-[6-[(6-chloro-2,2-dimethyl-3H-1-benzofuran-5-yl)oxy]-3-pyridinyl]-4-methylhex-5-en-2-one

C22H24ClNO3 — CID 159217723

IUPAC(E,4R)-6-[6-[(6-chloro-2,2-dimethyl-3H-1-benzofuran-5-yl)oxy]-3-pyridinyl]-4-methylhex-5-en-2-one
SMILESCC(=O)C[C@@H](C)/C=C/c1ccc(Oc2cc3c(cc2Cl)OC(C)(C)C3)nc1
InChIInChI=1S/C22H24ClNO3/c1-14(9-15(2)25)5-6-16-7-8-21(24-13-16)26-20-10-17-12-22(3,4)27-19(17)11-18(20)23/h5-8,10-11,13-14H,9,12H2,1-4H3/b6-5+/t14-/m0/s1
InChIKeyWKLPIRVGVWDZSQ-GJBLVYBDSA-N
MW385.89 g/mol
LogP5.87
Rot. Bonds6

About (E,4R)-6-[6-[(6-chloro-2,2-dimethyl-3H-1-benzofuran-5-yl)oxy]-3-pyridinyl]-4-methylhex-5-en-2-one

(E,4R)-6-[6-[(6-chloro-2,2-dimethyl-3H-1-benzofuran-5-yl)oxy]-3-pyridinyl]-4-methylhex-5-en-2-one (PubChem CID 159217723) has the molecular formula C22H24ClNO3 and a molecular weight of 385.89 g/mol. Its IUPAC name is (E,4R)-6-[6-[(6-chloro-2,2-dimethyl-3H-1-benzofuran-5-yl)oxy]-3-pyridinyl]-4-methylhex-5-en-2-one.

Molecular Properties

Compound Name(E,4R)-6-[6-[(6-chloro-2,2-dimethyl-3H-1-benzofuran-5-yl)oxy]-3-pyridinyl]-4-methylhex-5-en-2-one
PubChem CID159217723
Molecular FormulaC22H24ClNO3
Molecular Weight385.89 g/mol
Exact Mass385.14
IUPAC Name(E,4R)-6-[6-[(6-chloro-2,2-dimethyl-3H-1-benzofuran-5-yl)oxy]-3-pyridinyl]-4-methylhex-5-en-2-one
SMILESCC(=O)C[C@@H](C)/C=C/c1ccc(Oc2cc3c(cc2Cl)OC(C)(C)C3)nc1
InChIInChI=1S/C22H24ClNO3/c1-14(9-15(2)25)5-6-16-7-8-21(24-13-16)26-20-10-17-12-22(3,4)27-19(17)11-18(20)23/h5-8,10-11,13-14H,9,12H2,1-4H3/b6-5+/t14-/m0/s1
InChIKeyWKLPIRVGVWDZSQ-GJBLVYBDSA-N
XLogP5.87
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.89
LogP ≤ 55.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (E,4R)-6-[6-[(6-chloro-2,2-dimethyl-3H-1-benzofuran-5-yl)oxy]-3-pyridinyl]-4-methylhex-5-en-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E,4R)-6-[6-[(6-chloro-2,2-dimethyl-3H-1-benzofuran-5-yl)oxy]-3-pyridinyl]-4-methylhex-5-en-2-one?
The IUPAC name of (E,4R)-6-[6-[(6-chloro-2,2-dimethyl-3H-1-benzofuran-5-yl)oxy]-3-pyridinyl]-4-methylhex-5-en-2-one (CID 159217723) is (E,4R)-6-[6-[(6-chloro-2,2-dimethyl-3H-1-benzofuran-5-yl)oxy]-3-pyridinyl]-4-methylhex-5-en-2-one.
What is the SMILES notation for (E,4R)-6-[6-[(6-chloro-2,2-dimethyl-3H-1-benzofuran-5-yl)oxy]-3-pyridinyl]-4-methylhex-5-en-2-one?
The canonical SMILES for (E,4R)-6-[6-[(6-chloro-2,2-dimethyl-3H-1-benzofuran-5-yl)oxy]-3-pyridinyl]-4-methylhex-5-en-2-one is CC(=O)C[C@@H](C)/C=C/c1ccc(Oc2cc3c(cc2Cl)OC(C)(C)C3)nc1.
What is the InChIKey of (E,4R)-6-[6-[(6-chloro-2,2-dimethyl-3H-1-benzofuran-5-yl)oxy]-3-pyridinyl]-4-methylhex-5-en-2-one?
The InChIKey is WKLPIRVGVWDZSQ-GJBLVYBDSA-N. The full InChI is InChI=1S/C22H24ClNO3/c1-14(9-15(2)25)5-6-16-7-8-21(24-13-16)26-20-10-17-12-22(3,4)27-19(17)11-18(20)23/h5-8,10-11,13-14H,9,12H2,1-4H3/b6-5+/t14-/m0/s1.
What are the key properties of (E,4R)-6-[6-[(6-chloro-2,2-dimethyl-3H-1-benzofuran-5-yl)oxy]-3-pyridinyl]-4-methylhex-5-en-2-one?
(E,4R)-6-[6-[(6-chloro-2,2-dimethyl-3H-1-benzofuran-5-yl)oxy]-3-pyridinyl]-4-methylhex-5-en-2-one has a molecular weight of 385.89 g/mol, XLogP of 5.87, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E,4R)-6-[6-[(6-chloro-2,2-dimethyl-3H-1-benzofuran-5-yl)oxy]-3-pyridinyl]-4-methylhex-5-en-2-one is sourced from PubChem (CID 159217723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).