[4-ethoxy-6-[(4-fluorophenyl)methylamino]-2,2-dimethyl-3,4-dihydrochromen-3-yl] thiophene-2-carboxylate

C25H26FNO4S — CID 20804293

IUPAC[4-ethoxy-6-[(4-fluorophenyl)methylamino]-2,2-dimethyl-3,4-dihydrochromen-3-yl] thiophene-2-carboxylate
SMILESCCOC1c2cc(NCc3ccc(F)cc3)ccc2OC(C)(C)C1OC(=O)c1cccs1
InChIInChI=1S/C25H26FNO4S/c1-4-29-22-19-14-18(27-15-16-7-9-17(26)10-8-16)11-12-20(19)31-25(2,3)23(22)30-24(28)21-6-5-13-32-21/h5-14,22-23,27H,4,15H2,1-3H3
InChIKeyJYKDBPAIJPMKBO-UHFFFAOYSA-N
MW455.55 g/mol
LogP5.97
Rot. Bonds7

About [4-ethoxy-6-[(4-fluorophenyl)methylamino]-2,2-dimethyl-3,4-dihydrochromen-3-yl] thiophene-2-carboxylate

[4-ethoxy-6-[(4-fluorophenyl)methylamino]-2,2-dimethyl-3,4-dihydrochromen-3-yl] thiophene-2-carboxylate (PubChem CID 20804293) has the molecular formula C25H26FNO4S and a molecular weight of 455.55 g/mol. Its IUPAC name is [4-ethoxy-6-[(4-fluorophenyl)methylamino]-2,2-dimethyl-3,4-dihydrochromen-3-yl] thiophene-2-carboxylate.

Molecular Properties

Compound Name[4-ethoxy-6-[(4-fluorophenyl)methylamino]-2,2-dimethyl-3,4-dihydrochromen-3-yl] thiophene-2-carboxylate
PubChem CID20804293
Molecular FormulaC25H26FNO4S
Molecular Weight455.55 g/mol
Exact Mass455.16
IUPAC Name[4-ethoxy-6-[(4-fluorophenyl)methylamino]-2,2-dimethyl-3,4-dihydrochromen-3-yl] thiophene-2-carboxylate
SMILESCCOC1c2cc(NCc3ccc(F)cc3)ccc2OC(C)(C)C1OC(=O)c1cccs1
InChIInChI=1S/C25H26FNO4S/c1-4-29-22-19-14-18(27-15-16-7-9-17(26)10-8-16)11-12-20(19)31-25(2,3)23(22)30-24(28)21-6-5-13-32-21/h5-14,22-23,27H,4,15H2,1-3H3
InChIKeyJYKDBPAIJPMKBO-UHFFFAOYSA-N
XLogP5.97
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.55
LogP ≤ 55.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[4-ethoxy-2,2-dimethyl-6-[(4-methylphenyl)methylamino]-3,4-dihydrochromen-3-yl] thiophene-2-carboxylate
CID 20804259
4-ethoxy-3-[(3-fluorophenyl)methoxy]-N-[(4-fluorophenyl)methyl]-2,2-dimethyl-3,4-dihydrochromen-6-amine
CID 20804270
4-ethoxy-N-[(4-fluorophenyl)methyl]-2,2-dimethyl-3-prop-2-enoxy-3,4-dihydrochromen-6-amine
CID 20803646
[4-ethoxy-6-[(4-methoxyphenyl)methylamino]-2,2-dimethyl-3,4-dihydrochromen-3-yl] acetate
CID 20804299
4-ethoxy-N-[(3-fluorophenyl)methyl]-3-methoxy-2,2-dimethyl-3,4-dihydrochromen-6-amine
CID 20804326
[4-ethoxy-6-[(4-methoxyphenyl)methylamino]-2,2-dimethyl-3,4-dihydrochromen-3-yl] 3,3-dimethylbutanoate
CID 20804294
[6-(benzylamino)-4-ethoxy-2,2-dimethyl-3,4-dihydrochromen-3-yl] cyclohexanecarboxylate
CID 20804570
4-ethoxy-3-methoxy-2,2-dimethyl-N-[(4-methylphenyl)methyl]-3,4-dihydrochromen-6-amine
CID 20804281
4-ethoxy-3-[(4-fluorophenyl)methoxy]-N,2,2-trimethyl-3,4-dihydrochromen-6-amine
CID 20804275
4-ethoxy-3-methoxy-N-[(4-methoxyphenyl)methyl]-2,2-dimethyl-3,4-dihydrochromen-6-amine
CID 20804283
N-benzyl-4-butoxy-3-[(4-fluorophenyl)methoxy]-2,2-dimethyl-3,4-dihydrochromen-6-amine
CID 20804802
[4-butoxy-2,2-dimethyl-6-[(4-methylphenyl)methylamino]-3,4-dihydrochromen-3-yl] benzoate
CID 20804111

Frequently Asked Questions

What is the IUPAC name of [4-ethoxy-6-[(4-fluorophenyl)methylamino]-2,2-dimethyl-3,4-dihydrochromen-3-yl] thiophene-2-carboxylate?
The IUPAC name of [4-ethoxy-6-[(4-fluorophenyl)methylamino]-2,2-dimethyl-3,4-dihydrochromen-3-yl] thiophene-2-carboxylate (CID 20804293) is [4-ethoxy-6-[(4-fluorophenyl)methylamino]-2,2-dimethyl-3,4-dihydrochromen-3-yl] thiophene-2-carboxylate.
What is the SMILES notation for [4-ethoxy-6-[(4-fluorophenyl)methylamino]-2,2-dimethyl-3,4-dihydrochromen-3-yl] thiophene-2-carboxylate?
The canonical SMILES for [4-ethoxy-6-[(4-fluorophenyl)methylamino]-2,2-dimethyl-3,4-dihydrochromen-3-yl] thiophene-2-carboxylate is CCOC1c2cc(NCc3ccc(F)cc3)ccc2OC(C)(C)C1OC(=O)c1cccs1.
What is the InChIKey of [4-ethoxy-6-[(4-fluorophenyl)methylamino]-2,2-dimethyl-3,4-dihydrochromen-3-yl] thiophene-2-carboxylate?
The InChIKey is JYKDBPAIJPMKBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FNO4S/c1-4-29-22-19-14-18(27-15-16-7-9-17(26)10-8-16)11-12-20(19)31-25(2,3)23(22)30-24(28)21-6-5-13-32-21/h5-14,22-23,27H,4,15H2,1-3H3.
What are the key properties of [4-ethoxy-6-[(4-fluorophenyl)methylamino]-2,2-dimethyl-3,4-dihydrochromen-3-yl] thiophene-2-carboxylate?
[4-ethoxy-6-[(4-fluorophenyl)methylamino]-2,2-dimethyl-3,4-dihydrochromen-3-yl] thiophene-2-carboxylate has a molecular weight of 455.55 g/mol, XLogP of 5.97, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-ethoxy-6-[(4-fluorophenyl)methylamino]-2,2-dimethyl-3,4-dihydrochromen-3-yl] thiophene-2-carboxylate is sourced from PubChem (CID 20804293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).