(1R)-1-(2-amino-4-chlorophenyl)-6-(3,5-dichlorophenyl)-4-oxocyclohex-2-ene-1-carbaldehyde

C19H14Cl3NO2 — CID 163751294

IUPAC(1R)-1-(2-amino-4-chlorophenyl)-6-(3,5-dichlorophenyl)-4-oxocyclohex-2-ene-1-carbaldehyde
SMILESNc1cc(Cl)ccc1[C@@]1(C=O)C=CC(=O)CC1c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C19H14Cl3NO2/c20-12-1-2-16(18(23)8-12)19(10-24)4-3-15(25)9-17(19)11-5-13(21)7-14(22)6-11/h1-8,10,17H,9,23H2/t17?,19-/m0/s1
InChIKeyLQENYYVJUKTGDL-NNBQYGFHSA-N
MW394.69 g/mol
LogP4.98
Rot. Bonds3

About (1R)-1-(2-amino-4-chlorophenyl)-6-(3,5-dichlorophenyl)-4-oxocyclohex-2-ene-1-carbaldehyde

(1R)-1-(2-amino-4-chlorophenyl)-6-(3,5-dichlorophenyl)-4-oxocyclohex-2-ene-1-carbaldehyde (PubChem CID 163751294) has the molecular formula C19H14Cl3NO2 and a molecular weight of 394.69 g/mol. Its IUPAC name is (1R)-1-(2-amino-4-chlorophenyl)-6-(3,5-dichlorophenyl)-4-oxocyclohex-2-ene-1-carbaldehyde.

Molecular Properties

Compound Name(1R)-1-(2-amino-4-chlorophenyl)-6-(3,5-dichlorophenyl)-4-oxocyclohex-2-ene-1-carbaldehyde
PubChem CID163751294
Molecular FormulaC19H14Cl3NO2
Molecular Weight394.69 g/mol
Exact Mass393.01
IUPAC Name(1R)-1-(2-amino-4-chlorophenyl)-6-(3,5-dichlorophenyl)-4-oxocyclohex-2-ene-1-carbaldehyde
SMILESNc1cc(Cl)ccc1[C@@]1(C=O)C=CC(=O)CC1c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C19H14Cl3NO2/c20-12-1-2-16(18(23)8-12)19(10-24)4-3-15(25)9-17(19)11-5-13(21)7-14(22)6-11/h1-8,10,17H,9,23H2/t17?,19-/m0/s1
InChIKeyLQENYYVJUKTGDL-NNBQYGFHSA-N
XLogP4.98
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.69
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1R,6S)-1-(2-amino-4-chlorophenyl)-6-(3-chlorophenyl)-3-(5-fluoro-2-methylphenyl)cyclohex-2-ene-1-carbaldehyde
CID 143864159
(3S,4R)-4-(2-amino-4-chlorophenyl)-3-(3-chlorophenyl)-1-methyl-7-oxoazepane-4-carbaldehyde
CID 88870506
(3R,5'R)-6-chloro-5'-(3-methoxyphenyl)spiro[1H-indole-3,4'-cyclohex-2-ene]-1',2-dione;(3R,5'S)-6-chloro-5'-(3-methoxyphenyl)spiro[1H-indole-3,4'-cyclohex-2-ene]-1',2-dione
CID 159962006
(3R,4S,5S)-4-(2-amino-4-chlorophenyl)-5-(3-chlorophenyl)-3-(5-fluoro-2-methylcyclohexa-2,4-dien-1-yl)-7-oxoazepane-4-carbaldehyde
CID 88870538
(3R,4S,5S)-4-(2-amino-4-bromophenyl)-5-(3-chlorophenyl)-7-oxo-3-prop-1-en-2-ylazepane-4-carbaldehyde
CID 88870533
(3S,5'R)-6-chloro-5'-(2,3-dihydropyridin-3-yl)spiro[1H-indole-3,4'-cyclohex-2-ene]-1',2-dione
CID 163524358
2-(2-amino-4-chlorophenyl)acetaldehyde
CID 87129897
3-(4-chloro-2-methylphenyl)azetidin-3-amine
CID 166608774
1,3-dichloro-5-(2,2-dichlorocyclopropyl)benzene
CID 145170378
5-(2-amino-5-chlorophenyl)-5-methyl-4-oxooxolane-2-carboxylic acid
CID 89155089
2-(2-amino-4-chlorophenyl)sulfinyl-5-chloroaniline
CID 21272515
3-chlorobicyclo[4.2.0]octa-1(6),2,4-triene-7-carbaldehyde
CID 105433250

Frequently Asked Questions

What is the IUPAC name of (1R)-1-(2-amino-4-chlorophenyl)-6-(3,5-dichlorophenyl)-4-oxocyclohex-2-ene-1-carbaldehyde?
The IUPAC name of (1R)-1-(2-amino-4-chlorophenyl)-6-(3,5-dichlorophenyl)-4-oxocyclohex-2-ene-1-carbaldehyde (CID 163751294) is (1R)-1-(2-amino-4-chlorophenyl)-6-(3,5-dichlorophenyl)-4-oxocyclohex-2-ene-1-carbaldehyde.
What is the SMILES notation for (1R)-1-(2-amino-4-chlorophenyl)-6-(3,5-dichlorophenyl)-4-oxocyclohex-2-ene-1-carbaldehyde?
The canonical SMILES for (1R)-1-(2-amino-4-chlorophenyl)-6-(3,5-dichlorophenyl)-4-oxocyclohex-2-ene-1-carbaldehyde is Nc1cc(Cl)ccc1[C@@]1(C=O)C=CC(=O)CC1c1cc(Cl)cc(Cl)c1.
What is the InChIKey of (1R)-1-(2-amino-4-chlorophenyl)-6-(3,5-dichlorophenyl)-4-oxocyclohex-2-ene-1-carbaldehyde?
The InChIKey is LQENYYVJUKTGDL-NNBQYGFHSA-N. The full InChI is InChI=1S/C19H14Cl3NO2/c20-12-1-2-16(18(23)8-12)19(10-24)4-3-15(25)9-17(19)11-5-13(21)7-14(22)6-11/h1-8,10,17H,9,23H2/t17?,19-/m0/s1.
What are the key properties of (1R)-1-(2-amino-4-chlorophenyl)-6-(3,5-dichlorophenyl)-4-oxocyclohex-2-ene-1-carbaldehyde?
(1R)-1-(2-amino-4-chlorophenyl)-6-(3,5-dichlorophenyl)-4-oxocyclohex-2-ene-1-carbaldehyde has a molecular weight of 394.69 g/mol, XLogP of 4.98, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-(2-amino-4-chlorophenyl)-6-(3,5-dichlorophenyl)-4-oxocyclohex-2-ene-1-carbaldehyde is sourced from PubChem (CID 163751294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).