(E)-1-(3-chlorophenyl)-3-(5-chlorothiophen-3-yl)-2-[hydroxy(pyridin-3-yl)methyl]-4-methylhex-2-en-1-one

C23H21Cl2NO2S — CID 91329622

IUPAC(E)-1-(3-chlorophenyl)-3-(5-chlorothiophen-3-yl)-2-[hydroxy(pyridin-3-yl)methyl]-4-methylhex-2-en-1-one
SMILESCCC(C)/C(=C(\C(=O)c1cccc(Cl)c1)C(O)c1cccnc1)c1csc(Cl)c1
InChIInChI=1S/C23H21Cl2NO2S/c1-3-14(2)20(17-11-19(25)29-13-17)21(23(28)16-7-5-9-26-12-16)22(27)15-6-4-8-18(24)10-15/h4-14,23,28H,3H2,1-2H3/b21-20-
InChIKeyBMODJYJDAPIKHE-MRCUWXFGSA-N
MW446.40 g/mol
LogP6.87
Rot. Bonds7

About (E)-1-(3-chlorophenyl)-3-(5-chlorothiophen-3-yl)-2-[hydroxy(pyridin-3-yl)methyl]-4-methylhex-2-en-1-one

(E)-1-(3-chlorophenyl)-3-(5-chlorothiophen-3-yl)-2-[hydroxy(pyridin-3-yl)methyl]-4-methylhex-2-en-1-one (PubChem CID 91329622) has the molecular formula C23H21Cl2NO2S and a molecular weight of 446.40 g/mol. Its IUPAC name is (E)-1-(3-chlorophenyl)-3-(5-chlorothiophen-3-yl)-2-[hydroxy(pyridin-3-yl)methyl]-4-methylhex-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(3-chlorophenyl)-3-(5-chlorothiophen-3-yl)-2-[hydroxy(pyridin-3-yl)methyl]-4-methylhex-2-en-1-one
PubChem CID91329622
Molecular FormulaC23H21Cl2NO2S
Molecular Weight446.40 g/mol
Exact Mass445.07
IUPAC Name(E)-1-(3-chlorophenyl)-3-(5-chlorothiophen-3-yl)-2-[hydroxy(pyridin-3-yl)methyl]-4-methylhex-2-en-1-one
SMILESCCC(C)/C(=C(\C(=O)c1cccc(Cl)c1)C(O)c1cccnc1)c1csc(Cl)c1
InChIInChI=1S/C23H21Cl2NO2S/c1-3-14(2)20(17-11-19(25)29-13-17)21(23(28)16-7-5-9-26-12-16)22(27)15-6-4-8-18(24)10-15/h4-14,23,28H,3H2,1-2H3/b21-20-
InChIKeyBMODJYJDAPIKHE-MRCUWXFGSA-N
XLogP6.87
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.40
LogP ≤ 56.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[1-(4-chloro-2-fluorophenyl)prop-1-enyl]-3-(3-fluorophenyl)-4-methyl-1-pyridin-3-ylhex-2-en-1-ol
CID 91519784
2-bromo-1-(3-chlorophenyl)-2-pyridin-3-ylethanone;hydrobromide
CID 22282365
1-(3-chlorophenyl)-N-[(1R)-1-pyridin-3-ylethyl]propan-1-amine
CID 79139531
4-amino-1-(3-chlorophenoxy)-4-(4-chlorophenyl)-3-[hydroxy(pyridin-3-yl)methyl]but-3-en-2-one
CID 173481088
3-amino-1-(4-butylphenyl)-3-(4-chlorophenyl)-2-[hydroxy(pyridin-3-yl)methyl]prop-2-en-1-one
CID 153035256
N-[1-(3-chlorophenyl)ethyl]-2-(2-pyridin-3-yl-1,3-thiazol-4-yl)acetamide
CID 51205987
methyl (2S)-2-hydroxy-2-pyridin-3-ylacetate;hydrochloride
CID 146049161
3-(3-chlorophenyl)-2-[hydroxy(pyridin-3-yl)methyl]prop-2-enoic acid
CID 150700300
N-[(Z)-1-(3-chlorophenyl)propylideneamino]pyridine-3-carboxamide
CID 6241485
(E)-1-(4-chlorophenyl)-2-[(3-chlorophenyl)methyl]-3-pyridin-3-ylprop-1-ene-1,3-diol
CID 143201409
1-hydroxy-1-pyridin-3-ylpropan-2-one
CID 12549519
3-amino-1-(4-chlorophenyl)-3-(2-fluorophenyl)-2-[hydroxy(pyridin-3-yl)methyl]prop-2-en-1-one
CID 152809521

Frequently Asked Questions

What is the IUPAC name of (E)-1-(3-chlorophenyl)-3-(5-chlorothiophen-3-yl)-2-[hydroxy(pyridin-3-yl)methyl]-4-methylhex-2-en-1-one?
The IUPAC name of (E)-1-(3-chlorophenyl)-3-(5-chlorothiophen-3-yl)-2-[hydroxy(pyridin-3-yl)methyl]-4-methylhex-2-en-1-one (CID 91329622) is (E)-1-(3-chlorophenyl)-3-(5-chlorothiophen-3-yl)-2-[hydroxy(pyridin-3-yl)methyl]-4-methylhex-2-en-1-one.
What is the SMILES notation for (E)-1-(3-chlorophenyl)-3-(5-chlorothiophen-3-yl)-2-[hydroxy(pyridin-3-yl)methyl]-4-methylhex-2-en-1-one?
The canonical SMILES for (E)-1-(3-chlorophenyl)-3-(5-chlorothiophen-3-yl)-2-[hydroxy(pyridin-3-yl)methyl]-4-methylhex-2-en-1-one is CCC(C)/C(=C(\C(=O)c1cccc(Cl)c1)C(O)c1cccnc1)c1csc(Cl)c1.
What is the InChIKey of (E)-1-(3-chlorophenyl)-3-(5-chlorothiophen-3-yl)-2-[hydroxy(pyridin-3-yl)methyl]-4-methylhex-2-en-1-one?
The InChIKey is BMODJYJDAPIKHE-MRCUWXFGSA-N. The full InChI is InChI=1S/C23H21Cl2NO2S/c1-3-14(2)20(17-11-19(25)29-13-17)21(23(28)16-7-5-9-26-12-16)22(27)15-6-4-8-18(24)10-15/h4-14,23,28H,3H2,1-2H3/b21-20-.
What are the key properties of (E)-1-(3-chlorophenyl)-3-(5-chlorothiophen-3-yl)-2-[hydroxy(pyridin-3-yl)methyl]-4-methylhex-2-en-1-one?
(E)-1-(3-chlorophenyl)-3-(5-chlorothiophen-3-yl)-2-[hydroxy(pyridin-3-yl)methyl]-4-methylhex-2-en-1-one has a molecular weight of 446.40 g/mol, XLogP of 6.87, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(3-chlorophenyl)-3-(5-chlorothiophen-3-yl)-2-[hydroxy(pyridin-3-yl)methyl]-4-methylhex-2-en-1-one is sourced from PubChem (CID 91329622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).