[4-methoxy-2,2-dimethyl-6-[(4-methylphenyl)methylamino]-3,4-dihydrochromen-3-yl] 4-methylbenzoate

C28H31NO4 — CID 20804451

IUPAC[4-methoxy-2,2-dimethyl-6-[(4-methylphenyl)methylamino]-3,4-dihydrochromen-3-yl] 4-methylbenzoate
SMILESCOC1c2cc(NCc3ccc(C)cc3)ccc2OC(C)(C)C1OC(=O)c1ccc(C)cc1
InChIInChI=1S/C28H31NO4/c1-18-6-10-20(11-7-18)17-29-22-14-15-24-23(16-22)25(31-5)26(28(3,4)33-24)32-27(30)21-12-8-19(2)9-13-21/h6-16,25-26,29H,17H2,1-5H3
InChIKeyMZOOEOLMKSQUAL-UHFFFAOYSA-N
MW445.56 g/mol
LogP6.00
Rot. Bonds6

About [4-methoxy-2,2-dimethyl-6-[(4-methylphenyl)methylamino]-3,4-dihydrochromen-3-yl] 4-methylbenzoate

[4-methoxy-2,2-dimethyl-6-[(4-methylphenyl)methylamino]-3,4-dihydrochromen-3-yl] 4-methylbenzoate (PubChem CID 20804451) has the molecular formula C28H31NO4 and a molecular weight of 445.56 g/mol. Its IUPAC name is [4-methoxy-2,2-dimethyl-6-[(4-methylphenyl)methylamino]-3,4-dihydrochromen-3-yl] 4-methylbenzoate.

Molecular Properties

Compound Name[4-methoxy-2,2-dimethyl-6-[(4-methylphenyl)methylamino]-3,4-dihydrochromen-3-yl] 4-methylbenzoate
PubChem CID20804451
Molecular FormulaC28H31NO4
Molecular Weight445.56 g/mol
Exact Mass445.23
IUPAC Name[4-methoxy-2,2-dimethyl-6-[(4-methylphenyl)methylamino]-3,4-dihydrochromen-3-yl] 4-methylbenzoate
SMILESCOC1c2cc(NCc3ccc(C)cc3)ccc2OC(C)(C)C1OC(=O)c1ccc(C)cc1
InChIInChI=1S/C28H31NO4/c1-18-6-10-20(11-7-18)17-29-22-14-15-24-23(16-22)25(31-5)26(28(3,4)33-24)32-27(30)21-12-8-19(2)9-13-21/h6-16,25-26,29H,17H2,1-5H3
InChIKeyMZOOEOLMKSQUAL-UHFFFAOYSA-N
XLogP6.00
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.56
LogP ≤ 56.00
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

[4-(2-cyclohexylethoxy)-2,2-dimethyl-6-[(4-methylphenyl)methylamino]-3,4-dihydrochromen-3-yl] 4-methylbenzoate
CID 20803814
[4-butoxy-2,2-dimethyl-6-[(4-methylphenyl)methylamino]-3,4-dihydrochromen-3-yl] benzoate
CID 20804111
4-ethoxy-3-methoxy-2,2-dimethyl-N-[(4-methylphenyl)methyl]-3,4-dihydrochromen-6-amine
CID 20804281
[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
[4-ethoxy-2,2-dimethyl-6-[(4-methylphenyl)methylamino]-3,4-dihydrochromen-3-yl] thiophene-2-carboxylate
CID 20804259
3-[(3-chlorophenyl)methoxy]-4-methoxy-2,2-dimethyl-N-[(4-methylphenyl)methyl]-3,4-dihydrochromen-6-amine
CID 20803493
N-[(3-fluorophenyl)methyl]-4-methoxy-2,2-dimethyl-3-[(4-methylphenyl)methoxy]-3,4-dihydrochromen-6-amine
CID 20804693
[4-ethoxy-6-[(4-methoxyphenyl)methylamino]-2,2-dimethyl-3,4-dihydrochromen-3-yl] acetate
CID 20804299
2,2-dimethyl-3-[(4-methylphenyl)methoxy]-N-[(4-methylphenyl)methyl]-4-propan-2-yloxy-3,4-dihydrochromen-6-amine
CID 20804372
N-benzyl-2,2-dimethyl-3-[(4-methylphenyl)methoxy]-4-(2-phenylethoxy)-3,4-dihydrochromen-6-amine
CID 20804725
[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 [4-methoxy-2,2-dimethyl-6-[(4-methylphenyl)methylamino]-3,4-dihydrochromen-3-yl] 4-methylbenzoate?
The IUPAC name of [4-methoxy-2,2-dimethyl-6-[(4-methylphenyl)methylamino]-3,4-dihydrochromen-3-yl] 4-methylbenzoate (CID 20804451) is [4-methoxy-2,2-dimethyl-6-[(4-methylphenyl)methylamino]-3,4-dihydrochromen-3-yl] 4-methylbenzoate.
What is the SMILES notation for [4-methoxy-2,2-dimethyl-6-[(4-methylphenyl)methylamino]-3,4-dihydrochromen-3-yl] 4-methylbenzoate?
The canonical SMILES for [4-methoxy-2,2-dimethyl-6-[(4-methylphenyl)methylamino]-3,4-dihydrochromen-3-yl] 4-methylbenzoate is COC1c2cc(NCc3ccc(C)cc3)ccc2OC(C)(C)C1OC(=O)c1ccc(C)cc1.
What is the InChIKey of [4-methoxy-2,2-dimethyl-6-[(4-methylphenyl)methylamino]-3,4-dihydrochromen-3-yl] 4-methylbenzoate?
The InChIKey is MZOOEOLMKSQUAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31NO4/c1-18-6-10-20(11-7-18)17-29-22-14-15-24-23(16-22)25(31-5)26(28(3,4)33-24)32-27(30)21-12-8-19(2)9-13-21/h6-16,25-26,29H,17H2,1-5H3.
What are the key properties of [4-methoxy-2,2-dimethyl-6-[(4-methylphenyl)methylamino]-3,4-dihydrochromen-3-yl] 4-methylbenzoate?
[4-methoxy-2,2-dimethyl-6-[(4-methylphenyl)methylamino]-3,4-dihydrochromen-3-yl] 4-methylbenzoate has a molecular weight of 445.56 g/mol, XLogP of 6.00, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-methoxy-2,2-dimethyl-6-[(4-methylphenyl)methylamino]-3,4-dihydrochromen-3-yl] 4-methylbenzoate is sourced from PubChem (CID 20804451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).