methyl 2-(3-bromophenyl)-8-chloro-3,3-dimethyl-2,4-dihydro-1H-quinoline-6-carboxylate

C19H19BrClNO2 — CID 67441602

IUPACmethyl 2-(3-bromophenyl)-8-chloro-3,3-dimethyl-2,4-dihydro-1H-quinoline-6-carboxylate
SMILESCOC(=O)c1cc(Cl)c2c(c1)CC(C)(C)C(c1cccc(Br)c1)N2
InChIInChI=1S/C19H19BrClNO2/c1-19(2)10-13-7-12(18(23)24-3)9-15(21)16(13)22-17(19)11-5-4-6-14(20)8-11/h4-9,17,22H,10H2,1-3H3
InChIKeyZHLCQYYNXBYFDC-UHFFFAOYSA-N
MW408.72 g/mol
LogP5.62
Rot. Bonds2

About methyl 2-(3-bromophenyl)-8-chloro-3,3-dimethyl-2,4-dihydro-1H-quinoline-6-carboxylate

methyl 2-(3-bromophenyl)-8-chloro-3,3-dimethyl-2,4-dihydro-1H-quinoline-6-carboxylate (PubChem CID 67441602) has the molecular formula C19H19BrClNO2 and a molecular weight of 408.72 g/mol. Its IUPAC name is methyl 2-(3-bromophenyl)-8-chloro-3,3-dimethyl-2,4-dihydro-1H-quinoline-6-carboxylate.

Molecular Properties

Compound Namemethyl 2-(3-bromophenyl)-8-chloro-3,3-dimethyl-2,4-dihydro-1H-quinoline-6-carboxylate
PubChem CID67441602
Molecular FormulaC19H19BrClNO2
Molecular Weight408.72 g/mol
Exact Mass407.03
IUPAC Namemethyl 2-(3-bromophenyl)-8-chloro-3,3-dimethyl-2,4-dihydro-1H-quinoline-6-carboxylate
SMILESCOC(=O)c1cc(Cl)c2c(c1)CC(C)(C)C(c1cccc(Br)c1)N2
InChIInChI=1S/C19H19BrClNO2/c1-19(2)10-13-7-12(18(23)24-3)9-15(21)16(13)22-17(19)11-5-4-6-14(20)8-11/h4-9,17,22H,10H2,1-3H3
InChIKeyZHLCQYYNXBYFDC-UHFFFAOYSA-N
XLogP5.62
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.72
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(3-bromophenyl)-8-chloro-3,3-dimethyl-2,4-dihydro-1H-quinoline-6-carboxylate?
The IUPAC name of methyl 2-(3-bromophenyl)-8-chloro-3,3-dimethyl-2,4-dihydro-1H-quinoline-6-carboxylate (CID 67441602) is methyl 2-(3-bromophenyl)-8-chloro-3,3-dimethyl-2,4-dihydro-1H-quinoline-6-carboxylate.
What is the SMILES notation for methyl 2-(3-bromophenyl)-8-chloro-3,3-dimethyl-2,4-dihydro-1H-quinoline-6-carboxylate?
The canonical SMILES for methyl 2-(3-bromophenyl)-8-chloro-3,3-dimethyl-2,4-dihydro-1H-quinoline-6-carboxylate is COC(=O)c1cc(Cl)c2c(c1)CC(C)(C)C(c1cccc(Br)c1)N2.
What is the InChIKey of methyl 2-(3-bromophenyl)-8-chloro-3,3-dimethyl-2,4-dihydro-1H-quinoline-6-carboxylate?
The InChIKey is ZHLCQYYNXBYFDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19BrClNO2/c1-19(2)10-13-7-12(18(23)24-3)9-15(21)16(13)22-17(19)11-5-4-6-14(20)8-11/h4-9,17,22H,10H2,1-3H3.
What are the key properties of methyl 2-(3-bromophenyl)-8-chloro-3,3-dimethyl-2,4-dihydro-1H-quinoline-6-carboxylate?
methyl 2-(3-bromophenyl)-8-chloro-3,3-dimethyl-2,4-dihydro-1H-quinoline-6-carboxylate has a molecular weight of 408.72 g/mol, XLogP of 5.62, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3-bromophenyl)-8-chloro-3,3-dimethyl-2,4-dihydro-1H-quinoline-6-carboxylate is sourced from PubChem (CID 67441602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).