(E,4R)-4-(3-chlorophenoxy)-1-(dimethylamino)pent-1-en-3-one

C13H16ClNO2 — CID 1489413

IUPAC(E,4R)-4-(3-chlorophenoxy)-1-(dimethylamino)pent-1-en-3-one
SMILESC[C@@H](Oc1cccc(Cl)c1)C(=O)/C=C/N(C)C
InChIInChI=1S/C13H16ClNO2/c1-10(13(16)7-8-15(2)3)17-12-6-4-5-11(14)9-12/h4-10H,1-3H3/b8-7+/t10-/m1/s1
InChIKeyIUCFDMWFOHWDFV-QROSGCPLSA-N
MW253.73 g/mol
LogP2.75
Rot. Bonds5

About (E,4R)-4-(3-chlorophenoxy)-1-(dimethylamino)pent-1-en-3-one

(E,4R)-4-(3-chlorophenoxy)-1-(dimethylamino)pent-1-en-3-one (PubChem CID 1489413) has the molecular formula C13H16ClNO2 and a molecular weight of 253.73 g/mol. Its IUPAC name is (E,4R)-4-(3-chlorophenoxy)-1-(dimethylamino)pent-1-en-3-one.

Molecular Properties

Compound Name(E,4R)-4-(3-chlorophenoxy)-1-(dimethylamino)pent-1-en-3-one
PubChem CID1489413
Molecular FormulaC13H16ClNO2
Molecular Weight253.73 g/mol
Exact Mass253.09
IUPAC Name(E,4R)-4-(3-chlorophenoxy)-1-(dimethylamino)pent-1-en-3-one
SMILESC[C@@H](Oc1cccc(Cl)c1)C(=O)/C=C/N(C)C
InChIInChI=1S/C13H16ClNO2/c1-10(13(16)7-8-15(2)3)17-12-6-4-5-11(14)9-12/h4-10H,1-3H3/b8-7+/t10-/m1/s1
InChIKeyIUCFDMWFOHWDFV-QROSGCPLSA-N
XLogP2.75
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.73
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(dimethylamino)-4-(3-methoxyphenoxy)pent-1-en-3-one
CID 2769037
2-(3-chlorophenoxy)-N-methyl-N-(2-methylpropyl)propanamide
CID 134058549
(3R)-3-(3-chlorophenoxy)butan-2-one
CID 1489403
(2R)-2-(3-chlorophenoxy)-N,N-bis(2-methylpropyl)propanamide
CID 897565
(2R)-2-(3-chlorophenoxy)-N-[2-[[(2R)-2-(3-chlorophenoxy)propanoyl]amino]ethyl]propanamide
CID 2165550
(2S)-2-(3-chlorophenoxy)-N,N-diethylpropanamide
CID 40538344
N-(2-chloroethyl)-2-(3-chlorophenoxy)-N-methylpropanamide
CID 63391336
2-(3-chlorophenoxy)propanehydrazide
CID 2832641
4-(3-chlorophenoxy)-2-methylpent-1-en-3-one
CID 105113093
(2S)-2-(3-chlorophenoxy)-N-(2-methylpropyl)propanamide
CID 966270
2-[2-(3-chlorophenoxy)propanoyl-(2-methylpropyl)amino]acetic acid
CID 62034436
1-chloro-3-propan-2-yloxybenzene;hydrazine
CID 174829987

Frequently Asked Questions

What is the IUPAC name of (E,4R)-4-(3-chlorophenoxy)-1-(dimethylamino)pent-1-en-3-one?
The IUPAC name of (E,4R)-4-(3-chlorophenoxy)-1-(dimethylamino)pent-1-en-3-one (CID 1489413) is (E,4R)-4-(3-chlorophenoxy)-1-(dimethylamino)pent-1-en-3-one.
What is the SMILES notation for (E,4R)-4-(3-chlorophenoxy)-1-(dimethylamino)pent-1-en-3-one?
The canonical SMILES for (E,4R)-4-(3-chlorophenoxy)-1-(dimethylamino)pent-1-en-3-one is C[C@@H](Oc1cccc(Cl)c1)C(=O)/C=C/N(C)C.
What is the InChIKey of (E,4R)-4-(3-chlorophenoxy)-1-(dimethylamino)pent-1-en-3-one?
The InChIKey is IUCFDMWFOHWDFV-QROSGCPLSA-N. The full InChI is InChI=1S/C13H16ClNO2/c1-10(13(16)7-8-15(2)3)17-12-6-4-5-11(14)9-12/h4-10H,1-3H3/b8-7+/t10-/m1/s1.
What are the key properties of (E,4R)-4-(3-chlorophenoxy)-1-(dimethylamino)pent-1-en-3-one?
(E,4R)-4-(3-chlorophenoxy)-1-(dimethylamino)pent-1-en-3-one has a molecular weight of 253.73 g/mol, XLogP of 2.75, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E,4R)-4-(3-chlorophenoxy)-1-(dimethylamino)pent-1-en-3-one is sourced from PubChem (CID 1489413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).