[6-(ethylamino)-2,2-dimethyl-4-(2-phenylethoxy)-3,4-dihydrochromen-3-yl] benzoate

C28H31NO4 — CID 20804599

IUPAC[6-(ethylamino)-2,2-dimethyl-4-(2-phenylethoxy)-3,4-dihydrochromen-3-yl] benzoate
SMILESCCNc1ccc2c(c1)C(OCCc1ccccc1)C(OC(=O)c1ccccc1)C(C)(C)O2
InChIInChI=1S/C28H31NO4/c1-4-29-22-15-16-24-23(19-22)25(31-18-17-20-11-7-5-8-12-20)26(28(2,3)33-24)32-27(30)21-13-9-6-10-14-21/h5-16,19,25-26,29H,4,17-18H2,1-3H3
InChIKeyIUIOLOSBMHJGOO-UHFFFAOYSA-N
MW445.56 g/mol
LogP5.82
Rot. Bonds8

About [6-(ethylamino)-2,2-dimethyl-4-(2-phenylethoxy)-3,4-dihydrochromen-3-yl] benzoate

[6-(ethylamino)-2,2-dimethyl-4-(2-phenylethoxy)-3,4-dihydrochromen-3-yl] benzoate (PubChem CID 20804599) has the molecular formula C28H31NO4 and a molecular weight of 445.56 g/mol. Its IUPAC name is [6-(ethylamino)-2,2-dimethyl-4-(2-phenylethoxy)-3,4-dihydrochromen-3-yl] benzoate.

Molecular Properties

Compound Name[6-(ethylamino)-2,2-dimethyl-4-(2-phenylethoxy)-3,4-dihydrochromen-3-yl] benzoate
PubChem CID20804599
Molecular FormulaC28H31NO4
Molecular Weight445.56 g/mol
Exact Mass445.23
IUPAC Name[6-(ethylamino)-2,2-dimethyl-4-(2-phenylethoxy)-3,4-dihydrochromen-3-yl] benzoate
SMILESCCNc1ccc2c(c1)C(OCCc1ccccc1)C(OC(=O)c1ccccc1)C(C)(C)O2
InChIInChI=1S/C28H31NO4/c1-4-29-22-15-16-24-23(19-22)25(31-18-17-20-11-7-5-8-12-20)26(28(2,3)33-24)32-27(30)21-13-9-6-10-14-21/h5-16,19,25-26,29H,4,17-18H2,1-3H3
InChIKeyIUIOLOSBMHJGOO-UHFFFAOYSA-N
XLogP5.82
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.56
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[6-(ethylamino)-2,2-dimethyl-4-(2-phenylethoxy)-3,4-dihydrochromen-3-yl] 3,3-dimethylbutanoate
CID 20804593
N-ethyl-2,2-dimethyl-3-[(4-methylphenyl)methoxy]-4-(2-phenylethoxy)-3,4-dihydrochromen-6-amine
CID 20804831
N-ethyl-2,2-dimethyl-3-[(2-methylphenyl)methoxy]-4-(2-phenylethoxy)-3,4-dihydrochromen-6-amine
CID 20804827
[4-butoxy-2,2-dimethyl-6-[(4-methylphenyl)methylamino]-3,4-dihydrochromen-3-yl] benzoate
CID 20804111
N-benzyl-3-methoxy-2,2-dimethyl-4-(2-phenylethoxy)-3,4-dihydrochromen-6-amine
CID 20804768
[6-(benzylamino)-2,2-dimethyl-4-propan-2-yloxy-3,4-dihydrochromen-3-yl] benzoate
CID 20804579
[6-(benzylamino)-2,2-dimethyl-4-(2-phenylethoxy)-3,4-dihydrochromen-3-yl] cyclohexanecarboxylate
CID 20804530
[4-(2-cyclohexylethoxy)-6-(ethylamino)-2,2-dimethyl-3,4-dihydrochromen-3-yl] furan-2-carboxylate
CID 20803871
N-benzyl-2,2-dimethyl-3-[(4-methylphenyl)methoxy]-4-(2-phenylethoxy)-3,4-dihydrochromen-6-amine
CID 20804725
N-ethyl-2,2-dimethyl-3-phenylmethoxy-4-propan-2-yloxy-3,4-dihydrochromen-6-amine
CID 20803731
[4-ethoxy-6-(ethylamino)-2,2-dimethyl-3,4-dihydrochromen-3-yl] 3,3-dimethylbutanoate
CID 20804304
N-[(4-fluorophenyl)methyl]-2,2-dimethyl-3-pentoxy-4-(2-phenylethoxy)-3,4-dihydrochromen-6-amine
CID 20804696

Frequently Asked Questions

What is the IUPAC name of [6-(ethylamino)-2,2-dimethyl-4-(2-phenylethoxy)-3,4-dihydrochromen-3-yl] benzoate?
The IUPAC name of [6-(ethylamino)-2,2-dimethyl-4-(2-phenylethoxy)-3,4-dihydrochromen-3-yl] benzoate (CID 20804599) is [6-(ethylamino)-2,2-dimethyl-4-(2-phenylethoxy)-3,4-dihydrochromen-3-yl] benzoate.
What is the SMILES notation for [6-(ethylamino)-2,2-dimethyl-4-(2-phenylethoxy)-3,4-dihydrochromen-3-yl] benzoate?
The canonical SMILES for [6-(ethylamino)-2,2-dimethyl-4-(2-phenylethoxy)-3,4-dihydrochromen-3-yl] benzoate is CCNc1ccc2c(c1)C(OCCc1ccccc1)C(OC(=O)c1ccccc1)C(C)(C)O2.
What is the InChIKey of [6-(ethylamino)-2,2-dimethyl-4-(2-phenylethoxy)-3,4-dihydrochromen-3-yl] benzoate?
The InChIKey is IUIOLOSBMHJGOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31NO4/c1-4-29-22-15-16-24-23(19-22)25(31-18-17-20-11-7-5-8-12-20)26(28(2,3)33-24)32-27(30)21-13-9-6-10-14-21/h5-16,19,25-26,29H,4,17-18H2,1-3H3.
What are the key properties of [6-(ethylamino)-2,2-dimethyl-4-(2-phenylethoxy)-3,4-dihydrochromen-3-yl] benzoate?
[6-(ethylamino)-2,2-dimethyl-4-(2-phenylethoxy)-3,4-dihydrochromen-3-yl] benzoate has a molecular weight of 445.56 g/mol, XLogP of 5.82, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(ethylamino)-2,2-dimethyl-4-(2-phenylethoxy)-3,4-dihydrochromen-3-yl] benzoate is sourced from PubChem (CID 20804599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).