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

C21H25NO5 — CID 20804440

IUPAC[4-methoxy-2,2-dimethyl-6-(methylamino)-3,4-dihydrochromen-3-yl] 4-methoxybenzoate
SMILESCNc1ccc2c(c1)C(OC)C(OC(=O)c1ccc(OC)cc1)C(C)(C)O2
InChIInChI=1S/C21H25NO5/c1-21(2)19(26-20(23)13-6-9-15(24-4)10-7-13)18(25-5)16-12-14(22-3)8-11-17(16)27-21/h6-12,18-19,22H,1-5H3
InChIKeyDOTCNBMGXYPQDH-UHFFFAOYSA-N
MW371.43 g/mol
LogP3.82
Rot. Bonds5

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

[4-methoxy-2,2-dimethyl-6-(methylamino)-3,4-dihydrochromen-3-yl] 4-methoxybenzoate (PubChem CID 20804440) has the molecular formula C21H25NO5 and a molecular weight of 371.43 g/mol. Its IUPAC name is [4-methoxy-2,2-dimethyl-6-(methylamino)-3,4-dihydrochromen-3-yl] 4-methoxybenzoate.

Molecular Properties

Compound Name[4-methoxy-2,2-dimethyl-6-(methylamino)-3,4-dihydrochromen-3-yl] 4-methoxybenzoate
PubChem CID20804440
Molecular FormulaC21H25NO5
Molecular Weight371.43 g/mol
Exact Mass371.17
IUPAC Name[4-methoxy-2,2-dimethyl-6-(methylamino)-3,4-dihydrochromen-3-yl] 4-methoxybenzoate
SMILESCNc1ccc2c(c1)C(OC)C(OC(=O)c1ccc(OC)cc1)C(C)(C)O2
InChIInChI=1S/C21H25NO5/c1-21(2)19(26-20(23)13-6-9-15(24-4)10-7-13)18(25-5)16-12-14(22-3)8-11-17(16)27-21/h6-12,18-19,22H,1-5H3
InChIKeyDOTCNBMGXYPQDH-UHFFFAOYSA-N
XLogP3.82
TPSA66.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.43
LogP ≤ 53.82
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-methoxy-2,2-dimethyl-6-[(4-methylphenyl)methylamino]-3,4-dihydrochromen-3-yl] 4-methylbenzoate
CID 20804451
[2,2-dimethyl-6-(methylamino)-4-propan-2-yloxy-3,4-dihydrochromen-3-yl] 4-fluorobenzoate
CID 20804375
[4-methoxy-2,2-dimethyl-6-(methylamino)-3,4-dihydrochromen-3-yl] cyclohexanecarboxylate
CID 20804444
[4-ethoxy-6-[(4-methoxyphenyl)methylamino]-2,2-dimethyl-3,4-dihydrochromen-3-yl] acetate
CID 20804299
3-[(4-fluorophenyl)methoxy]-4-methoxy-N,2,2-trimethyl-3,4-dihydrochromen-6-amine
CID 20803605
[6-(ethylamino)-4-methoxy-2,2-dimethyl-3,4-dihydrochromen-3-yl] 3,3-dimethylbutanoate
CID 20804613
[6-(ethylamino)-2,2-dimethyl-4-(2-phenylethoxy)-3,4-dihydrochromen-3-yl] benzoate
CID 20804599
[6-(benzylamino)-2,2-dimethyl-4-propan-2-yloxy-3,4-dihydrochromen-3-yl] benzoate
CID 20804579
[4-ethoxy-2,2-dimethyl-6-(methylamino)-3,4-dihydrochromen-3-yl] 3-methylbut-2-enoate
CID 20804242
[4-butoxy-2,2-dimethyl-6-[(4-methylphenyl)methylamino]-3,4-dihydrochromen-3-yl] benzoate
CID 20804111
[4-ethoxy-6-[(4-methoxyphenyl)methylamino]-2,2-dimethyl-3,4-dihydrochromen-3-yl] 3,3-dimethylbutanoate
CID 20804294
4-ethoxy-3-methoxy-N-[(4-methoxyphenyl)methyl]-2,2-dimethyl-3,4-dihydrochromen-6-amine
CID 20804283

Frequently Asked Questions

What is the IUPAC name of [4-methoxy-2,2-dimethyl-6-(methylamino)-3,4-dihydrochromen-3-yl] 4-methoxybenzoate?
The IUPAC name of [4-methoxy-2,2-dimethyl-6-(methylamino)-3,4-dihydrochromen-3-yl] 4-methoxybenzoate (CID 20804440) is [4-methoxy-2,2-dimethyl-6-(methylamino)-3,4-dihydrochromen-3-yl] 4-methoxybenzoate.
What is the SMILES notation for [4-methoxy-2,2-dimethyl-6-(methylamino)-3,4-dihydrochromen-3-yl] 4-methoxybenzoate?
The canonical SMILES for [4-methoxy-2,2-dimethyl-6-(methylamino)-3,4-dihydrochromen-3-yl] 4-methoxybenzoate is CNc1ccc2c(c1)C(OC)C(OC(=O)c1ccc(OC)cc1)C(C)(C)O2.
What is the InChIKey of [4-methoxy-2,2-dimethyl-6-(methylamino)-3,4-dihydrochromen-3-yl] 4-methoxybenzoate?
The InChIKey is DOTCNBMGXYPQDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO5/c1-21(2)19(26-20(23)13-6-9-15(24-4)10-7-13)18(25-5)16-12-14(22-3)8-11-17(16)27-21/h6-12,18-19,22H,1-5H3.
What are the key properties of [4-methoxy-2,2-dimethyl-6-(methylamino)-3,4-dihydrochromen-3-yl] 4-methoxybenzoate?
[4-methoxy-2,2-dimethyl-6-(methylamino)-3,4-dihydrochromen-3-yl] 4-methoxybenzoate has a molecular weight of 371.43 g/mol, XLogP of 3.82, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-methoxy-2,2-dimethyl-6-(methylamino)-3,4-dihydrochromen-3-yl] 4-methoxybenzoate is sourced from PubChem (CID 20804440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).