4-amino-1-(3-chlorophenoxy)-4-(4-chlorophenyl)-3-[hydroxy(pyridin-3-yl)methyl]but-3-en-2-one

C22H18Cl2N2O3 — CID 173481088

IUPAC4-amino-1-(3-chlorophenoxy)-4-(4-chlorophenyl)-3-[hydroxy(pyridin-3-yl)methyl]but-3-en-2-one
SMILESNC(=C(C(=O)COc1cccc(Cl)c1)C(O)c1cccnc1)c1ccc(Cl)cc1
InChIInChI=1S/C22H18Cl2N2O3/c23-16-8-6-14(7-9-16)21(25)20(22(28)15-3-2-10-26-12-15)19(27)13-29-18-5-1-4-17(24)11-18/h1-12,22,28H,13,25H2
InChIKeyDAUXLNSVTWMLCV-UHFFFAOYSA-N
MW429.30 g/mol
LogP4.44
Rot. Bonds7

About 4-amino-1-(3-chlorophenoxy)-4-(4-chlorophenyl)-3-[hydroxy(pyridin-3-yl)methyl]but-3-en-2-one

4-amino-1-(3-chlorophenoxy)-4-(4-chlorophenyl)-3-[hydroxy(pyridin-3-yl)methyl]but-3-en-2-one (PubChem CID 173481088) has the molecular formula C22H18Cl2N2O3 and a molecular weight of 429.30 g/mol. Its IUPAC name is 4-amino-1-(3-chlorophenoxy)-4-(4-chlorophenyl)-3-[hydroxy(pyridin-3-yl)methyl]but-3-en-2-one.

Molecular Properties

Compound Name4-amino-1-(3-chlorophenoxy)-4-(4-chlorophenyl)-3-[hydroxy(pyridin-3-yl)methyl]but-3-en-2-one
PubChem CID173481088
Molecular FormulaC22H18Cl2N2O3
Molecular Weight429.30 g/mol
Exact Mass428.07
IUPAC Name4-amino-1-(3-chlorophenoxy)-4-(4-chlorophenyl)-3-[hydroxy(pyridin-3-yl)methyl]but-3-en-2-one
SMILESNC(=C(C(=O)COc1cccc(Cl)c1)C(O)c1cccnc1)c1ccc(Cl)cc1
InChIInChI=1S/C22H18Cl2N2O3/c23-16-8-6-14(7-9-16)21(25)20(22(28)15-3-2-10-26-12-15)19(27)13-29-18-5-1-4-17(24)11-18/h1-12,22,28H,13,25H2
InChIKeyDAUXLNSVTWMLCV-UHFFFAOYSA-N
XLogP4.44
TPSA85.44 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.30
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-amino-1-(4-butylphenyl)-3-(4-chlorophenyl)-2-[hydroxy(pyridin-3-yl)methyl]prop-2-en-1-one
CID 153035256
3-amino-1-(4-chlorophenyl)-3-(2-fluorophenyl)-2-[hydroxy(pyridin-3-yl)methyl]prop-2-en-1-one
CID 152809521
(E)-1-(4-chlorophenyl)-2-[(3-chlorophenyl)methyl]-3-pyridin-3-ylprop-1-ene-1,3-diol
CID 143201409
2-(4-chlorophenoxy)-1-pyridin-3-ylethanone
CID 86157573
lithium 2-(3-chlorophenoxy)acetate
CID 19205694
2-bromo-1-(3-chlorophenyl)-2-pyridin-3-ylethanone;hydrobromide
CID 22282365
1-(4-chlorophenyl)-2-(3-propan-2-ylphenoxy)ethanone
CID 43412075
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-[2-(3-chlorophenoxy)ethyl]pyridine-3-carboxamide
CID 113099430
2-[3-(1-pyridin-3-ylpropyl)phenoxy]acetic acid
CID 173328549
[[amino(pyridin-3-yl)methylidene]amino] 2-(4-chlorophenoxy)acetate
CID 3821505

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-(3-chlorophenoxy)-4-(4-chlorophenyl)-3-[hydroxy(pyridin-3-yl)methyl]but-3-en-2-one?
The IUPAC name of 4-amino-1-(3-chlorophenoxy)-4-(4-chlorophenyl)-3-[hydroxy(pyridin-3-yl)methyl]but-3-en-2-one (CID 173481088) is 4-amino-1-(3-chlorophenoxy)-4-(4-chlorophenyl)-3-[hydroxy(pyridin-3-yl)methyl]but-3-en-2-one.
What is the SMILES notation for 4-amino-1-(3-chlorophenoxy)-4-(4-chlorophenyl)-3-[hydroxy(pyridin-3-yl)methyl]but-3-en-2-one?
The canonical SMILES for 4-amino-1-(3-chlorophenoxy)-4-(4-chlorophenyl)-3-[hydroxy(pyridin-3-yl)methyl]but-3-en-2-one is NC(=C(C(=O)COc1cccc(Cl)c1)C(O)c1cccnc1)c1ccc(Cl)cc1.
What is the InChIKey of 4-amino-1-(3-chlorophenoxy)-4-(4-chlorophenyl)-3-[hydroxy(pyridin-3-yl)methyl]but-3-en-2-one?
The InChIKey is DAUXLNSVTWMLCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18Cl2N2O3/c23-16-8-6-14(7-9-16)21(25)20(22(28)15-3-2-10-26-12-15)19(27)13-29-18-5-1-4-17(24)11-18/h1-12,22,28H,13,25H2.
What are the key properties of 4-amino-1-(3-chlorophenoxy)-4-(4-chlorophenyl)-3-[hydroxy(pyridin-3-yl)methyl]but-3-en-2-one?
4-amino-1-(3-chlorophenoxy)-4-(4-chlorophenyl)-3-[hydroxy(pyridin-3-yl)methyl]but-3-en-2-one has a molecular weight of 429.30 g/mol, XLogP of 4.44, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-(3-chlorophenoxy)-4-(4-chlorophenyl)-3-[hydroxy(pyridin-3-yl)methyl]but-3-en-2-one is sourced from PubChem (CID 173481088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).