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

C26H29NO4S — CID 20804259

IUPAC[4-ethoxy-2,2-dimethyl-6-[(4-methylphenyl)methylamino]-3,4-dihydrochromen-3-yl] thiophene-2-carboxylate
SMILESCCOC1c2cc(NCc3ccc(C)cc3)ccc2OC(C)(C)C1OC(=O)c1cccs1
InChIInChI=1S/C26H29NO4S/c1-5-29-23-20-15-19(27-16-18-10-8-17(2)9-11-18)12-13-21(20)31-26(3,4)24(23)30-25(28)22-7-6-14-32-22/h6-15,23-24,27H,5,16H2,1-4H3
InChIKeyHBTMJINAMIPAIC-UHFFFAOYSA-N
MW451.59 g/mol
LogP6.14
Rot. Bonds7

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

[4-ethoxy-2,2-dimethyl-6-[(4-methylphenyl)methylamino]-3,4-dihydrochromen-3-yl] thiophene-2-carboxylate (PubChem CID 20804259) has the molecular formula C26H29NO4S and a molecular weight of 451.59 g/mol. Its IUPAC name is [4-ethoxy-2,2-dimethyl-6-[(4-methylphenyl)methylamino]-3,4-dihydrochromen-3-yl] thiophene-2-carboxylate.

Molecular Properties

Compound Name[4-ethoxy-2,2-dimethyl-6-[(4-methylphenyl)methylamino]-3,4-dihydrochromen-3-yl] thiophene-2-carboxylate
PubChem CID20804259
Molecular FormulaC26H29NO4S
Molecular Weight451.59 g/mol
Exact Mass451.18
IUPAC Name[4-ethoxy-2,2-dimethyl-6-[(4-methylphenyl)methylamino]-3,4-dihydrochromen-3-yl] thiophene-2-carboxylate
SMILESCCOC1c2cc(NCc3ccc(C)cc3)ccc2OC(C)(C)C1OC(=O)c1cccs1
InChIInChI=1S/C26H29NO4S/c1-5-29-23-20-15-19(27-16-18-10-8-17(2)9-11-18)12-13-21(20)31-26(3,4)24(23)30-25(28)22-7-6-14-32-22/h6-15,23-24,27H,5,16H2,1-4H3
InChIKeyHBTMJINAMIPAIC-UHFFFAOYSA-N
XLogP6.14
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.59
LogP ≤ 56.14
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-6-[(4-fluorophenyl)methylamino]-2,2-dimethyl-3,4-dihydrochromen-3-yl] thiophene-2-carboxylate
CID 20804293
[4-butoxy-2,2-dimethyl-6-[(4-methylphenyl)methylamino]-3,4-dihydrochromen-3-yl] benzoate
CID 20804111
[4-methoxy-2,2-dimethyl-6-[(4-methylphenyl)methylamino]-3,4-dihydrochromen-3-yl] 4-methylbenzoate
CID 20804451
[4-ethoxy-6-[(4-methoxyphenyl)methylamino]-2,2-dimethyl-3,4-dihydrochromen-3-yl] acetate
CID 20804299
3-[(3-chlorophenyl)methoxy]-4-ethoxy-2,2-dimethyl-N-[(4-methylphenyl)methyl]-3,4-dihydrochromen-6-amine
CID 20803480
[4-(2-cyclohexylethoxy)-2,2-dimethyl-6-[(4-methylphenyl)methylamino]-3,4-dihydrochromen-3-yl] 4-methylbenzoate
CID 20803814
[6-(benzylamino)-4-ethoxy-2,2-dimethyl-3,4-dihydrochromen-3-yl] cyclohexanecarboxylate
CID 20804570
[4-ethoxy-6-[(4-methoxyphenyl)methylamino]-2,2-dimethyl-3,4-dihydrochromen-3-yl] 3,3-dimethylbutanoate
CID 20804294
3-[(4-tert-butylphenyl)methoxy]-2,2-dimethyl-N-[(4-methylphenyl)methyl]-4-phenylmethoxy-3,4-dihydrochromen-6-amine
CID 20803945
N-benzyl-2,2-dimethyl-3-[(4-methylphenyl)methoxy]-4-(2-phenylethoxy)-3,4-dihydrochromen-6-amine
CID 20804725
N-benzyl-4-ethoxy-2,2-dimethyl-3-pentoxy-3,4-dihydrochromen-6-amine
CID 20804807
4-ethoxy-3-[(3-fluorophenyl)methoxy]-N-[(4-fluorophenyl)methyl]-2,2-dimethyl-3,4-dihydrochromen-6-amine
CID 20804270

Frequently Asked Questions

What is the IUPAC name of [4-ethoxy-2,2-dimethyl-6-[(4-methylphenyl)methylamino]-3,4-dihydrochromen-3-yl] thiophene-2-carboxylate?
The IUPAC name of [4-ethoxy-2,2-dimethyl-6-[(4-methylphenyl)methylamino]-3,4-dihydrochromen-3-yl] thiophene-2-carboxylate (CID 20804259) is [4-ethoxy-2,2-dimethyl-6-[(4-methylphenyl)methylamino]-3,4-dihydrochromen-3-yl] thiophene-2-carboxylate.
What is the SMILES notation for [4-ethoxy-2,2-dimethyl-6-[(4-methylphenyl)methylamino]-3,4-dihydrochromen-3-yl] thiophene-2-carboxylate?
The canonical SMILES for [4-ethoxy-2,2-dimethyl-6-[(4-methylphenyl)methylamino]-3,4-dihydrochromen-3-yl] thiophene-2-carboxylate is CCOC1c2cc(NCc3ccc(C)cc3)ccc2OC(C)(C)C1OC(=O)c1cccs1.
What is the InChIKey of [4-ethoxy-2,2-dimethyl-6-[(4-methylphenyl)methylamino]-3,4-dihydrochromen-3-yl] thiophene-2-carboxylate?
The InChIKey is HBTMJINAMIPAIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29NO4S/c1-5-29-23-20-15-19(27-16-18-10-8-17(2)9-11-18)12-13-21(20)31-26(3,4)24(23)30-25(28)22-7-6-14-32-22/h6-15,23-24,27H,5,16H2,1-4H3.
What are the key properties of [4-ethoxy-2,2-dimethyl-6-[(4-methylphenyl)methylamino]-3,4-dihydrochromen-3-yl] thiophene-2-carboxylate?
[4-ethoxy-2,2-dimethyl-6-[(4-methylphenyl)methylamino]-3,4-dihydrochromen-3-yl] thiophene-2-carboxylate has a molecular weight of 451.59 g/mol, XLogP of 6.14, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-ethoxy-2,2-dimethyl-6-[(4-methylphenyl)methylamino]-3,4-dihydrochromen-3-yl] thiophene-2-carboxylate is sourced from PubChem (CID 20804259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).