[(4S)-2,2,4-trimethyl-3,4-dihydro-1H-quinolin-6-yl] 2-methoxybenzoate

C20H23NO3 — CID 940871

IUPAC[(4S)-2,2,4-trimethyl-3,4-dihydro-1H-quinolin-6-yl] 2-methoxybenzoate
SMILESCOc1ccccc1C(=O)Oc1ccc2c(c1)[C@@H](C)CC(C)(C)N2
InChIInChI=1S/C20H23NO3/c1-13-12-20(2,3)21-17-10-9-14(11-16(13)17)24-19(22)15-7-5-6-8-18(15)23-4/h5-11,13,21H,12H2,1-4H3/t13-/m0/s1
InChIKeyNSUHOGVXTFHISN-ZDUSSCGKSA-N
MW325.41 g/mol
LogP4.61
Rot. Bonds3

About [(4S)-2,2,4-trimethyl-3,4-dihydro-1H-quinolin-6-yl] 2-methoxybenzoate

[(4S)-2,2,4-trimethyl-3,4-dihydro-1H-quinolin-6-yl] 2-methoxybenzoate (PubChem CID 940871) has the molecular formula C20H23NO3 and a molecular weight of 325.41 g/mol. Its IUPAC name is [(4S)-2,2,4-trimethyl-3,4-dihydro-1H-quinolin-6-yl] 2-methoxybenzoate.

Molecular Properties

Compound Name[(4S)-2,2,4-trimethyl-3,4-dihydro-1H-quinolin-6-yl] 2-methoxybenzoate
PubChem CID940871
Molecular FormulaC20H23NO3
Molecular Weight325.41 g/mol
Exact Mass325.17
IUPAC Name[(4S)-2,2,4-trimethyl-3,4-dihydro-1H-quinolin-6-yl] 2-methoxybenzoate
SMILESCOc1ccccc1C(=O)Oc1ccc2c(c1)[C@@H](C)CC(C)(C)N2
InChIInChI=1S/C20H23NO3/c1-13-12-20(2,3)21-17-10-9-14(11-16(13)17)24-19(22)15-7-5-6-8-18(15)23-4/h5-11,13,21H,12H2,1-4H3/t13-/m0/s1
InChIKeyNSUHOGVXTFHISN-ZDUSSCGKSA-N
XLogP4.61
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.41
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(4S)-2,2,4-trimethyl-3,4-dihydro-1H-quinolin-6-yl] 2-methoxybenzoate 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

2,2,4-trimethyl-6-(naphthalen-1-ylmethoxy)-3,4-dihydro-1H-quinoline
CID 4596738
(4-naphthalen-2-ylphenyl) 2-methoxybenzoate
CID 158131394
methyl 2,2,4-trimethyl-3,4-dihydro-1H-quinoline-8-carboxylate
CID 127243793
2,2,4,7,7,9-hexamethyl-1,3,4,6,8,9-hexahydropyrido[2,3-g]quinoline
CID 171819555
(4-benzoylphenyl) 2-methoxybenzoate
CID 1234638
[3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl] 2-methoxybenzoate
CID 4641927
(2,2-dimethylcyclopropyl)-(2-methoxyphenyl)methanone
CID 107003800
[4-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]phenyl] 2-methoxybenzoate
CID 27788494
(2-methyl-1,3-benzoxazol-6-yl) 2-methoxybenzoate
CID 110494411
[3-(nitrooxymethyl)phenyl] 2-methoxybenzoate
CID 144902850
[5-(2-methoxybenzoyl)oxynaphthalen-1-yl] 2-methoxybenzoate
CID 11841339
(4-butan-2-ylphenyl) 2-methoxybenzoate
CID 23011207

Frequently Asked Questions

What is the IUPAC name of [(4S)-2,2,4-trimethyl-3,4-dihydro-1H-quinolin-6-yl] 2-methoxybenzoate?
The IUPAC name of [(4S)-2,2,4-trimethyl-3,4-dihydro-1H-quinolin-6-yl] 2-methoxybenzoate (CID 940871) is [(4S)-2,2,4-trimethyl-3,4-dihydro-1H-quinolin-6-yl] 2-methoxybenzoate.
What is the SMILES notation for [(4S)-2,2,4-trimethyl-3,4-dihydro-1H-quinolin-6-yl] 2-methoxybenzoate?
The canonical SMILES for [(4S)-2,2,4-trimethyl-3,4-dihydro-1H-quinolin-6-yl] 2-methoxybenzoate is COc1ccccc1C(=O)Oc1ccc2c(c1)[C@@H](C)CC(C)(C)N2.
What is the InChIKey of [(4S)-2,2,4-trimethyl-3,4-dihydro-1H-quinolin-6-yl] 2-methoxybenzoate?
The InChIKey is NSUHOGVXTFHISN-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H23NO3/c1-13-12-20(2,3)21-17-10-9-14(11-16(13)17)24-19(22)15-7-5-6-8-18(15)23-4/h5-11,13,21H,12H2,1-4H3/t13-/m0/s1.
What are the key properties of [(4S)-2,2,4-trimethyl-3,4-dihydro-1H-quinolin-6-yl] 2-methoxybenzoate?
[(4S)-2,2,4-trimethyl-3,4-dihydro-1H-quinolin-6-yl] 2-methoxybenzoate has a molecular weight of 325.41 g/mol, XLogP of 4.61, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S)-2,2,4-trimethyl-3,4-dihydro-1H-quinolin-6-yl] 2-methoxybenzoate is sourced from PubChem (CID 940871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).