[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl 3-methyl-2-phenylquinoline-4-carboxylate

C26H21NO4 — CID 8008533

IUPAC[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl 3-methyl-2-phenylquinoline-4-carboxylate
SMILESCc1c(-c2ccccc2)nc2ccccc2c1C(=O)OC[C@@H]1COc2ccccc2O1
InChIInChI=1S/C26H21NO4/c1-17-24(26(28)30-16-19-15-29-22-13-7-8-14-23(22)31-19)20-11-5-6-12-21(20)27-25(17)18-9-3-2-4-10-18/h2-14,19H,15-16H2,1H3/t19-/m0/s1
InChIKeyZVIXMPSGZKLATB-IBGZPJMESA-N
MW411.46 g/mol
LogP5.21
Rot. Bonds4

About [(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl 3-methyl-2-phenylquinoline-4-carboxylate

[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl 3-methyl-2-phenylquinoline-4-carboxylate (PubChem CID 8008533) has the molecular formula C26H21NO4 and a molecular weight of 411.46 g/mol. Its IUPAC name is [(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl 3-methyl-2-phenylquinoline-4-carboxylate.

Molecular Properties

Compound Name[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl 3-methyl-2-phenylquinoline-4-carboxylate
PubChem CID8008533
Molecular FormulaC26H21NO4
Molecular Weight411.46 g/mol
Exact Mass411.15
IUPAC Name[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl 3-methyl-2-phenylquinoline-4-carboxylate
SMILESCc1c(-c2ccccc2)nc2ccccc2c1C(=O)OC[C@@H]1COc2ccccc2O1
InChIInChI=1S/C26H21NO4/c1-17-24(26(28)30-16-19-15-29-22-13-7-8-14-23(22)31-19)20-11-5-6-12-21(20)27-25(17)18-9-3-2-4-10-18/h2-14,19H,15-16H2,1H3/t19-/m0/s1
InChIKeyZVIXMPSGZKLATB-IBGZPJMESA-N
XLogP5.21
TPSA57.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.46
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2,3-dihydro-1,4-benzodioxin-3-ylmethyl 2-methyl-4-phenyl-1,3-thiazole-5-carboxylate
CID 43015733
[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl 2,6-difluorobenzoate
CID 2315526
[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl 4-methylbenzoate
CID 2318276
2,3-dihydro-1,4-benzodioxin-3-ylmethyl acetate
CID 3744758
[2-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-2-oxoethyl] 2-ethyl-4-methylquinoline-3-carboxylate
CID 8536626
(3,5-dimethyl-1,2-oxazol-4-yl)methyl 3-methyl-2-phenylquinoline-4-carboxylate
CID 4533117
[2-(2,6-dimethylanilino)-2-oxoethyl] 3-methyl-2-phenylquinoline-4-carboxylate
CID 16532315
2,3-dihydro-1,4-benzodioxin-3-ylmethyl 2-methylsulfanyl-3-phenylimidazole-4-carboxylate
CID 43026675
[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl] 3-methyl-2-phenylquinoline-4-carboxylate
CID 5005775
(7,8-dimethyl-2-oxochromen-4-yl)methyl 3-methyl-2-phenylquinoline-4-carboxylate
CID 4644639
(2-benzamido-2-oxoethyl) 3-methyl-2-phenylquinoline-4-carboxylate
CID 41499799
3-methyl-2-phenylquinoline-4-carboxylic acid;hydrochloride
CID 140991456

Frequently Asked Questions

What is the IUPAC name of [(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl 3-methyl-2-phenylquinoline-4-carboxylate?
The IUPAC name of [(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl 3-methyl-2-phenylquinoline-4-carboxylate (CID 8008533) is [(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl 3-methyl-2-phenylquinoline-4-carboxylate.
What is the SMILES notation for [(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl 3-methyl-2-phenylquinoline-4-carboxylate?
The canonical SMILES for [(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl 3-methyl-2-phenylquinoline-4-carboxylate is Cc1c(-c2ccccc2)nc2ccccc2c1C(=O)OC[C@@H]1COc2ccccc2O1.
What is the InChIKey of [(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl 3-methyl-2-phenylquinoline-4-carboxylate?
The InChIKey is ZVIXMPSGZKLATB-IBGZPJMESA-N. The full InChI is InChI=1S/C26H21NO4/c1-17-24(26(28)30-16-19-15-29-22-13-7-8-14-23(22)31-19)20-11-5-6-12-21(20)27-25(17)18-9-3-2-4-10-18/h2-14,19H,15-16H2,1H3/t19-/m0/s1.
What are the key properties of [(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl 3-methyl-2-phenylquinoline-4-carboxylate?
[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl 3-methyl-2-phenylquinoline-4-carboxylate has a molecular weight of 411.46 g/mol, XLogP of 5.21, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl 3-methyl-2-phenylquinoline-4-carboxylate is sourced from PubChem (CID 8008533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).