methyl 4-(2,3-dichlorophenyl)-2,7,7-trimethyl-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carboxylate

C20H21Cl2NO3 — CID 90744280

IUPACmethyl 4-(2,3-dichlorophenyl)-2,7,7-trimethyl-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carboxylate
SMILESCOC(=O)C1=C(C)N=C2CC(C)(C)CC(=O)C2C1c1cccc(Cl)c1Cl
InChIInChI=1S/C20H21Cl2NO3/c1-10-15(19(25)26-4)16(11-6-5-7-12(21)18(11)22)17-13(23-10)8-20(2,3)9-14(17)24/h5-7,16-17H,8-9H2,1-4H3
InChIKeyFRHPWHKRXFGZJP-UHFFFAOYSA-N
MW394.30 g/mol
LogP4.98
Rot. Bonds2

About methyl 4-(2,3-dichlorophenyl)-2,7,7-trimethyl-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carboxylate

methyl 4-(2,3-dichlorophenyl)-2,7,7-trimethyl-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carboxylate (PubChem CID 90744280) has the molecular formula C20H21Cl2NO3 and a molecular weight of 394.30 g/mol. Its IUPAC name is methyl 4-(2,3-dichlorophenyl)-2,7,7-trimethyl-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-(2,3-dichlorophenyl)-2,7,7-trimethyl-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carboxylate
PubChem CID90744280
Molecular FormulaC20H21Cl2NO3
Molecular Weight394.30 g/mol
Exact Mass393.09
IUPAC Namemethyl 4-(2,3-dichlorophenyl)-2,7,7-trimethyl-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carboxylate
SMILESCOC(=O)C1=C(C)N=C2CC(C)(C)CC(=O)C2C1c1cccc(Cl)c1Cl
InChIInChI=1S/C20H21Cl2NO3/c1-10-15(19(25)26-4)16(11-6-5-7-12(21)18(11)22)17-13(23-10)8-20(2,3)9-14(17)24/h5-7,16-17H,8-9H2,1-4H3
InChIKeyFRHPWHKRXFGZJP-UHFFFAOYSA-N
XLogP4.98
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.30
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 4-(2,3-dichlorophenyl)-2,7,7-trimethyl-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

cyclopentyl (4R,4aS)-4-(2-chlorophenyl)-2,7,7-trimethyl-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carboxylate
CID 6962759
methyl 2,7,7-trimethyl-5-oxo-4-pyridin-3-yl-4,4a,6,8-tetrahydroquinoline-3-carboxylate
CID 91320725
4-(2-chlorophenyl)-2,7,7-trimethyl-5-oxo-N-pyridin-2-yl-4,4a,6,8-tetrahydroquinoline-3-carboxamide
CID 91097255
2,7,7-trimethyl-5-oxo-4-(2,3,4-trimethoxyphenyl)-4,4a,6,8-tetrahydroquinoline-3-carboxylic acid
CID 91248248
methyl (4R)-2,7,7-trimethyl-4-[5-(4-methylphenyl)furan-2-yl]-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carboxylate
CID 7103338
(4S)-2,7,7-trimethyl-N,4-bis(2-methylphenyl)-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carboxamide
CID 6970655
methyl (4S)-4-(4-bromo-5-ethylthiophen-2-yl)-2,7,7-trimethyl-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carboxylate
CID 7910311
ethyl (4R)-4-(2-butoxyphenyl)-2,7,7-trimethyl-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carboxylate
CID 7168510
ethyl 2-(2-acetamidoethoxymethyl)-4-(2-chlorophenyl)-7,7-dimethyl-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carboxylate
CID 91431257
methyl (4S)-4-(2,3-dichlorophenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate
CID 7089245
methyl (4S)-4-(3-methoxy-4-propoxyphenyl)-2,7,7-trimethyl-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carboxylate
CID 7085940
methyl (4S)-4-[4-(cyclopropanecarbonyloxy)-3-ethoxyphenyl]-2,7,7-trimethyl-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carboxylate
CID 6959964

Frequently Asked Questions

What is the IUPAC name of methyl 4-(2,3-dichlorophenyl)-2,7,7-trimethyl-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carboxylate?
The IUPAC name of methyl 4-(2,3-dichlorophenyl)-2,7,7-trimethyl-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carboxylate (CID 90744280) is methyl 4-(2,3-dichlorophenyl)-2,7,7-trimethyl-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carboxylate.
What is the SMILES notation for methyl 4-(2,3-dichlorophenyl)-2,7,7-trimethyl-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carboxylate?
The canonical SMILES for methyl 4-(2,3-dichlorophenyl)-2,7,7-trimethyl-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carboxylate is COC(=O)C1=C(C)N=C2CC(C)(C)CC(=O)C2C1c1cccc(Cl)c1Cl.
What is the InChIKey of methyl 4-(2,3-dichlorophenyl)-2,7,7-trimethyl-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carboxylate?
The InChIKey is FRHPWHKRXFGZJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21Cl2NO3/c1-10-15(19(25)26-4)16(11-6-5-7-12(21)18(11)22)17-13(23-10)8-20(2,3)9-14(17)24/h5-7,16-17H,8-9H2,1-4H3.
What are the key properties of methyl 4-(2,3-dichlorophenyl)-2,7,7-trimethyl-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carboxylate?
methyl 4-(2,3-dichlorophenyl)-2,7,7-trimethyl-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carboxylate has a molecular weight of 394.30 g/mol, XLogP of 4.98, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2,3-dichlorophenyl)-2,7,7-trimethyl-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carboxylate is sourced from PubChem (CID 90744280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).