[2,2-dimethyl-6-(methylamino)-4-propan-2-yloxy-3,4-dihydrochromen-3-yl] 4-fluorobenzoate

C22H26FNO4 — CID 20804375

IUPAC[2,2-dimethyl-6-(methylamino)-4-propan-2-yloxy-3,4-dihydrochromen-3-yl] 4-fluorobenzoate
SMILESCNc1ccc2c(c1)C(OC(C)C)C(OC(=O)c1ccc(F)cc1)C(C)(C)O2
InChIInChI=1S/C22H26FNO4/c1-13(2)26-19-17-12-16(24-5)10-11-18(17)28-22(3,4)20(19)27-21(25)14-6-8-15(23)9-7-14/h6-13,19-20,24H,1-5H3
InChIKeyJJDQUSJWMLAVGA-UHFFFAOYSA-N
MW387.45 g/mol
LogP4.73
Rot. Bonds5

About [2,2-dimethyl-6-(methylamino)-4-propan-2-yloxy-3,4-dihydrochromen-3-yl] 4-fluorobenzoate

[2,2-dimethyl-6-(methylamino)-4-propan-2-yloxy-3,4-dihydrochromen-3-yl] 4-fluorobenzoate (PubChem CID 20804375) has the molecular formula C22H26FNO4 and a molecular weight of 387.45 g/mol. Its IUPAC name is [2,2-dimethyl-6-(methylamino)-4-propan-2-yloxy-3,4-dihydrochromen-3-yl] 4-fluorobenzoate.

Molecular Properties

Compound Name[2,2-dimethyl-6-(methylamino)-4-propan-2-yloxy-3,4-dihydrochromen-3-yl] 4-fluorobenzoate
PubChem CID20804375
Molecular FormulaC22H26FNO4
Molecular Weight387.45 g/mol
Exact Mass387.18
IUPAC Name[2,2-dimethyl-6-(methylamino)-4-propan-2-yloxy-3,4-dihydrochromen-3-yl] 4-fluorobenzoate
SMILESCNc1ccc2c(c1)C(OC(C)C)C(OC(=O)c1ccc(F)cc1)C(C)(C)O2
InChIInChI=1S/C22H26FNO4/c1-13(2)26-19-17-12-16(24-5)10-11-18(17)28-22(3,4)20(19)27-21(25)14-6-8-15(23)9-7-14/h6-13,19-20,24H,1-5H3
InChIKeyJJDQUSJWMLAVGA-UHFFFAOYSA-N
XLogP4.73
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.45
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Analyze [2,2-dimethyl-6-(methylamino)-4-propan-2-yloxy-3,4-dihydrochromen-3-yl] 4-fluorobenzoate with MolForge

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Related Compounds

[6-(benzylamino)-2,2-dimethyl-4-propan-2-yloxy-3,4-dihydrochromen-3-yl] benzoate
CID 20804579
[4-methoxy-2,2-dimethyl-6-(methylamino)-3,4-dihydrochromen-3-yl] 4-methoxybenzoate
CID 20804440
(3S,4R)-6-[(4-fluorophenyl)methylamino]-2,2-dimethyl-4-propan-2-yloxy-3,4-dihydrochromen-3-ol
CID 102270302
N-[(4-fluorophenyl)methyl]-2,2-dimethyl-4-propan-2-yloxy-3-prop-2-ynoxy-3,4-dihydrochromen-6-amine
CID 20804706
3-[(4-fluorophenyl)methoxy]-4-methoxy-N,2,2-trimethyl-3,4-dihydrochromen-6-amine
CID 20803605
3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-N-[(4-fluorophenyl)methyl]-2,2-dimethyl-4-propan-2-yloxy-3,4-dihydrochromen-6-amine
CID 20803464
4-ethoxy-3-[(4-fluorophenyl)methoxy]-N,2,2-trimethyl-3,4-dihydrochromen-6-amine
CID 20804275
[4-methoxy-2,2-dimethyl-6-[(4-methylphenyl)methylamino]-3,4-dihydrochromen-3-yl] 4-methylbenzoate
CID 20804451
N-[(4-fluorophenyl)methyl]-2,2-dimethyl-3-(naphthalen-2-ylmethoxy)-4-propan-2-yloxy-3,4-dihydrochromen-6-amine
CID 20804702
[4-methoxy-2,2-dimethyl-6-(methylamino)-3,4-dihydrochromen-3-yl] cyclohexanecarboxylate
CID 20804444
[4-ethoxy-2,2-dimethyl-6-(methylamino)-3,4-dihydrochromen-3-yl] 3-methylbut-2-enoate
CID 20804242
[6-(ethylamino)-2,2-dimethyl-4-(2-phenylethoxy)-3,4-dihydrochromen-3-yl] benzoate
CID 20804599

Frequently Asked Questions

What is the IUPAC name of [2,2-dimethyl-6-(methylamino)-4-propan-2-yloxy-3,4-dihydrochromen-3-yl] 4-fluorobenzoate?
The IUPAC name of [2,2-dimethyl-6-(methylamino)-4-propan-2-yloxy-3,4-dihydrochromen-3-yl] 4-fluorobenzoate (CID 20804375) is [2,2-dimethyl-6-(methylamino)-4-propan-2-yloxy-3,4-dihydrochromen-3-yl] 4-fluorobenzoate.
What is the SMILES notation for [2,2-dimethyl-6-(methylamino)-4-propan-2-yloxy-3,4-dihydrochromen-3-yl] 4-fluorobenzoate?
The canonical SMILES for [2,2-dimethyl-6-(methylamino)-4-propan-2-yloxy-3,4-dihydrochromen-3-yl] 4-fluorobenzoate is CNc1ccc2c(c1)C(OC(C)C)C(OC(=O)c1ccc(F)cc1)C(C)(C)O2.
What is the InChIKey of [2,2-dimethyl-6-(methylamino)-4-propan-2-yloxy-3,4-dihydrochromen-3-yl] 4-fluorobenzoate?
The InChIKey is JJDQUSJWMLAVGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FNO4/c1-13(2)26-19-17-12-16(24-5)10-11-18(17)28-22(3,4)20(19)27-21(25)14-6-8-15(23)9-7-14/h6-13,19-20,24H,1-5H3.
What are the key properties of [2,2-dimethyl-6-(methylamino)-4-propan-2-yloxy-3,4-dihydrochromen-3-yl] 4-fluorobenzoate?
[2,2-dimethyl-6-(methylamino)-4-propan-2-yloxy-3,4-dihydrochromen-3-yl] 4-fluorobenzoate has a molecular weight of 387.45 g/mol, XLogP of 4.73, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2,2-dimethyl-6-(methylamino)-4-propan-2-yloxy-3,4-dihydrochromen-3-yl] 4-fluorobenzoate is sourced from PubChem (CID 20804375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).