[4-ethoxy-6-[(4-methoxyphenyl)methylamino]-2,2-dimethyl-3,4-dihydrochromen-3-yl] acetate

C23H29NO5 — CID 20804299

IUPAC[4-ethoxy-6-[(4-methoxyphenyl)methylamino]-2,2-dimethyl-3,4-dihydrochromen-3-yl] acetate
SMILESCCOC1c2cc(NCc3ccc(OC)cc3)ccc2OC(C)(C)C1OC(C)=O
InChIInChI=1S/C23H29NO5/c1-6-27-21-19-13-17(24-14-16-7-10-18(26-5)11-8-16)9-12-20(19)29-23(3,4)22(21)28-15(2)25/h7-13,21-22,24H,6,14H2,1-5H3
InChIKeyHCFGCFXLWMDOJG-UHFFFAOYSA-N
MW399.49 g/mol
LogP4.49
Rot. Bonds7

About [4-ethoxy-6-[(4-methoxyphenyl)methylamino]-2,2-dimethyl-3,4-dihydrochromen-3-yl] acetate

[4-ethoxy-6-[(4-methoxyphenyl)methylamino]-2,2-dimethyl-3,4-dihydrochromen-3-yl] acetate (PubChem CID 20804299) has the molecular formula C23H29NO5 and a molecular weight of 399.49 g/mol. Its IUPAC name is [4-ethoxy-6-[(4-methoxyphenyl)methylamino]-2,2-dimethyl-3,4-dihydrochromen-3-yl] acetate.

Molecular Properties

Compound Name[4-ethoxy-6-[(4-methoxyphenyl)methylamino]-2,2-dimethyl-3,4-dihydrochromen-3-yl] acetate
PubChem CID20804299
Molecular FormulaC23H29NO5
Molecular Weight399.49 g/mol
Exact Mass399.20
IUPAC Name[4-ethoxy-6-[(4-methoxyphenyl)methylamino]-2,2-dimethyl-3,4-dihydrochromen-3-yl] acetate
SMILESCCOC1c2cc(NCc3ccc(OC)cc3)ccc2OC(C)(C)C1OC(C)=O
InChIInChI=1S/C23H29NO5/c1-6-27-21-19-13-17(24-14-16-7-10-18(26-5)11-8-16)9-12-20(19)29-23(3,4)22(21)28-15(2)25/h7-13,21-22,24H,6,14H2,1-5H3
InChIKeyHCFGCFXLWMDOJG-UHFFFAOYSA-N
XLogP4.49
TPSA66.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.49
LogP ≤ 54.49
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-3-methoxy-N-[(4-methoxyphenyl)methyl]-2,2-dimethyl-3,4-dihydrochromen-6-amine
CID 20804283
[4-ethoxy-6-[(4-methoxyphenyl)methylamino]-2,2-dimethyl-3,4-dihydrochromen-3-yl] 3,3-dimethylbutanoate
CID 20804294
[4-butoxy-6-[(4-methoxyphenyl)methylamino]-2,2-dimethyl-3,4-dihydrochromen-3-yl] 3-methylbut-2-enoate
CID 20804168
4-butoxy-N-[(4-methoxyphenyl)methyl]-2,2-dimethyl-3-pentoxy-3,4-dihydrochromen-6-amine
CID 20804215
4-ethoxy-3-methoxy-2,2-dimethyl-N-[(4-methylphenyl)methyl]-3,4-dihydrochromen-6-amine
CID 20804281
4-butoxy-N-[(4-methoxyphenyl)methyl]-2,2-dimethyl-3-phenylmethoxy-3,4-dihydrochromen-6-amine
CID 20803698
[4-(2-cyclohexylethoxy)-6-[(4-methoxyphenyl)methylamino]-2,2-dimethyl-3,4-dihydrochromen-3-yl] 3-methylbut-2-enoate
CID 20803854
3-[(4-tert-butylphenyl)methoxy]-N-[(4-methoxyphenyl)methyl]-2,2-dimethyl-4-phenylmethoxy-3,4-dihydrochromen-6-amine
CID 20804067
4-butoxy-N-[(4-methoxyphenyl)methyl]-2,2-dimethyl-3-(naphthalen-2-ylmethoxy)-3,4-dihydrochromen-6-amine
CID 20804212
[6-(benzylamino)-4-ethoxy-2,2-dimethyl-3,4-dihydrochromen-3-yl] cyclohexanecarboxylate
CID 20804570
[4-ethoxy-2,2-dimethyl-6-[(4-methylphenyl)methylamino]-3,4-dihydrochromen-3-yl] thiophene-2-carboxylate
CID 20804259
[4-ethoxy-6-[(4-fluorophenyl)methylamino]-2,2-dimethyl-3,4-dihydrochromen-3-yl] thiophene-2-carboxylate
CID 20804293

Frequently Asked Questions

What is the IUPAC name of [4-ethoxy-6-[(4-methoxyphenyl)methylamino]-2,2-dimethyl-3,4-dihydrochromen-3-yl] acetate?
The IUPAC name of [4-ethoxy-6-[(4-methoxyphenyl)methylamino]-2,2-dimethyl-3,4-dihydrochromen-3-yl] acetate (CID 20804299) is [4-ethoxy-6-[(4-methoxyphenyl)methylamino]-2,2-dimethyl-3,4-dihydrochromen-3-yl] acetate.
What is the SMILES notation for [4-ethoxy-6-[(4-methoxyphenyl)methylamino]-2,2-dimethyl-3,4-dihydrochromen-3-yl] acetate?
The canonical SMILES for [4-ethoxy-6-[(4-methoxyphenyl)methylamino]-2,2-dimethyl-3,4-dihydrochromen-3-yl] acetate is CCOC1c2cc(NCc3ccc(OC)cc3)ccc2OC(C)(C)C1OC(C)=O.
What is the InChIKey of [4-ethoxy-6-[(4-methoxyphenyl)methylamino]-2,2-dimethyl-3,4-dihydrochromen-3-yl] acetate?
The InChIKey is HCFGCFXLWMDOJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29NO5/c1-6-27-21-19-13-17(24-14-16-7-10-18(26-5)11-8-16)9-12-20(19)29-23(3,4)22(21)28-15(2)25/h7-13,21-22,24H,6,14H2,1-5H3.
What are the key properties of [4-ethoxy-6-[(4-methoxyphenyl)methylamino]-2,2-dimethyl-3,4-dihydrochromen-3-yl] acetate?
[4-ethoxy-6-[(4-methoxyphenyl)methylamino]-2,2-dimethyl-3,4-dihydrochromen-3-yl] acetate has a molecular weight of 399.49 g/mol, XLogP of 4.49, 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-methoxyphenyl)methylamino]-2,2-dimethyl-3,4-dihydrochromen-3-yl] acetate is sourced from PubChem (CID 20804299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).