(6-chloro-3,3-dimethyl-2,4-dihydro-1H-quinolin-2-yl) benzoate

C18H18ClNO2 — CID 174722341

IUPAC(6-chloro-3,3-dimethyl-2,4-dihydro-1H-quinolin-2-yl) benzoate
SMILESCC1(C)Cc2cc(Cl)ccc2NC1OC(=O)c1ccccc1
InChIInChI=1S/C18H18ClNO2/c1-18(2)11-13-10-14(19)8-9-15(13)20-17(18)22-16(21)12-6-4-3-5-7-12/h3-10,17,20H,11H2,1-2H3
InChIKeyHNNLHICXQOZJCV-UHFFFAOYSA-N
MW315.80 g/mol
LogP4.52
Rot. Bonds2

About (6-chloro-3,3-dimethyl-2,4-dihydro-1H-quinolin-2-yl) benzoate

(6-chloro-3,3-dimethyl-2,4-dihydro-1H-quinolin-2-yl) benzoate (PubChem CID 174722341) has the molecular formula C18H18ClNO2 and a molecular weight of 315.80 g/mol. Its IUPAC name is (6-chloro-3,3-dimethyl-2,4-dihydro-1H-quinolin-2-yl) benzoate.

Molecular Properties

Compound Name(6-chloro-3,3-dimethyl-2,4-dihydro-1H-quinolin-2-yl) benzoate
PubChem CID174722341
Molecular FormulaC18H18ClNO2
Molecular Weight315.80 g/mol
Exact Mass315.10
IUPAC Name(6-chloro-3,3-dimethyl-2,4-dihydro-1H-quinolin-2-yl) benzoate
SMILESCC1(C)Cc2cc(Cl)ccc2NC1OC(=O)c1ccccc1
InChIInChI=1S/C18H18ClNO2/c1-18(2)11-13-10-14(19)8-9-15(13)20-17(18)22-16(21)12-6-4-3-5-7-12/h3-10,17,20H,11H2,1-2H3
InChIKeyHNNLHICXQOZJCV-UHFFFAOYSA-N
XLogP4.52
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.80
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (6-chloro-3,3-dimethyl-2,4-dihydro-1H-quinolin-2-yl) benzoate?
The IUPAC name of (6-chloro-3,3-dimethyl-2,4-dihydro-1H-quinolin-2-yl) benzoate (CID 174722341) is (6-chloro-3,3-dimethyl-2,4-dihydro-1H-quinolin-2-yl) benzoate.
What is the SMILES notation for (6-chloro-3,3-dimethyl-2,4-dihydro-1H-quinolin-2-yl) benzoate?
The canonical SMILES for (6-chloro-3,3-dimethyl-2,4-dihydro-1H-quinolin-2-yl) benzoate is CC1(C)Cc2cc(Cl)ccc2NC1OC(=O)c1ccccc1.
What is the InChIKey of (6-chloro-3,3-dimethyl-2,4-dihydro-1H-quinolin-2-yl) benzoate?
The InChIKey is HNNLHICXQOZJCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClNO2/c1-18(2)11-13-10-14(19)8-9-15(13)20-17(18)22-16(21)12-6-4-3-5-7-12/h3-10,17,20H,11H2,1-2H3.
What are the key properties of (6-chloro-3,3-dimethyl-2,4-dihydro-1H-quinolin-2-yl) benzoate?
(6-chloro-3,3-dimethyl-2,4-dihydro-1H-quinolin-2-yl) benzoate has a molecular weight of 315.80 g/mol, XLogP of 4.52, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6-chloro-3,3-dimethyl-2,4-dihydro-1H-quinolin-2-yl) benzoate is sourced from PubChem (CID 174722341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).