CID 122209642

C18H22Cl2NO3 — CID 122209642

IUPAC—
SMILESCC1(C)CC(OC(=O)/C=C/c2ccc(Cl)c(Cl)c2)CC(C)(C)N1[O]
InChIInChI=1S/C18H22Cl2NO3/c1-17(2)10-13(11-18(3,4)21(17)23)24-16(22)8-6-12-5-7-14(19)15(20)9-12/h5-9,13H,10-11H2,1-4H3/b8-6+
InChIKeyKRNUCUYRHPYTEZ-SOFGYWHQSA-N
MW371.28 g/mol
LogP4.92
Rot. Bonds3

About CID 122209642

CID 122209642 (PubChem CID 122209642) has the molecular formula C18H22Cl2NO3 and a molecular weight of 371.28 g/mol.

Molecular Properties

Compound NameCID 122209642
PubChem CID122209642
Molecular FormulaC18H22Cl2NO3
Molecular Weight371.28 g/mol
Exact Mass370.10
IUPAC Name—
SMILESCC1(C)CC(OC(=O)/C=C/c2ccc(Cl)c(Cl)c2)CC(C)(C)N1[O]
InChIInChI=1S/C18H22Cl2NO3/c1-17(2)10-13(11-18(3,4)21(17)23)24-16(22)8-6-12-5-7-14(19)15(20)9-12/h5-9,13H,10-11H2,1-4H3/b8-6+
InChIKeyKRNUCUYRHPYTEZ-SOFGYWHQSA-N
XLogP4.92
TPSA49.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.28
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze CID 122209642 with MolForge

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

Launch Full Analysis

Related Compounds

CID 132548194
CID 132548194
propyl (E)-3-(3,4-dichlorophenyl)prop-2-enoate
CID 19177097
(E)-1-(3,4-dichlorophenyl)-4-methylpent-1-en-3-one
CID 6284815
3-(3,4-dichlorophenyl)-N-(4-methylpiperazin-1-yl)prop-2-enamide
CID 3403410
3-(3,4-dichlorophenyl)-1-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]prop-2-en-1-one
CID 79410291
bis(1-acetyl-2,2,6,6-tetramethylpiperidin-4-yl) but-2-enedioate
CID 154095957
(E)-3-(3,4-dichlorophenyl)-1-(2,6-dimethylpiperidin-1-yl)prop-2-en-1-one
CID 6016233
(E)-1-(3,4-dichlorophenyl)-4,4-dimethylpent-1-en-3-one
CID 5364987
sodium 3-(3,4-dichlorophenyl)prop-2-enoate
CID 69303958
[1-(cyclohexylamino)-1-oxopropan-2-yl] (E)-3-(3,4-dichlorophenyl)prop-2-enoate
CID 42974248
(E)-3-(3,4-dichlorophenyl)-1-(4-methylpiperazin-4-ium-1-yl)prop-2-en-1-one
CID 7893084
[(1R)-2-(dimethylamino)-2-oxo-1-phenylethyl] (E)-3-(3,4-dichlorophenyl)prop-2-enoate
CID 7705908

Frequently Asked Questions

What is the IUPAC name of CID 122209642?
The IUPAC name of CID 122209642 (CID 122209642) is not available.
What is the SMILES notation for CID 122209642?
The canonical SMILES for CID 122209642 is CC1(C)CC(OC(=O)/C=C/c2ccc(Cl)c(Cl)c2)CC(C)(C)N1[O].
What is the InChIKey of CID 122209642?
The InChIKey is KRNUCUYRHPYTEZ-SOFGYWHQSA-N. The full InChI is InChI=1S/C18H22Cl2NO3/c1-17(2)10-13(11-18(3,4)21(17)23)24-16(22)8-6-12-5-7-14(19)15(20)9-12/h5-9,13H,10-11H2,1-4H3/b8-6+.
What are the key properties of CID 122209642?
CID 122209642 has a molecular weight of 371.28 g/mol, XLogP of 4.92, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 122209642 is sourced from PubChem (CID 122209642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).