[4-butoxy-6-[(4-methoxyphenyl)methylamino]-2,2-dimethyl-3,4-dihydrochromen-3-yl] 3-methylbut-2-enoate

C28H37NO5 — CID 20804168

IUPAC[4-butoxy-6-[(4-methoxyphenyl)methylamino]-2,2-dimethyl-3,4-dihydrochromen-3-yl] 3-methylbut-2-enoate
SMILESCCCCOC1c2cc(NCc3ccc(OC)cc3)ccc2OC(C)(C)C1OC(=O)C=C(C)C
InChIInChI=1S/C28H37NO5/c1-7-8-15-32-26-23-17-21(29-18-20-9-12-22(31-6)13-10-20)11-14-24(23)34-28(4,5)27(26)33-25(30)16-19(2)3/h9-14,16-17,26-27,29H,7-8,15,18H2,1-6H3
InChIKeyRDLYQSDBWPBTEQ-UHFFFAOYSA-N
MW467.61 g/mol
LogP6.21
Rot. Bonds10

About [4-butoxy-6-[(4-methoxyphenyl)methylamino]-2,2-dimethyl-3,4-dihydrochromen-3-yl] 3-methylbut-2-enoate

[4-butoxy-6-[(4-methoxyphenyl)methylamino]-2,2-dimethyl-3,4-dihydrochromen-3-yl] 3-methylbut-2-enoate (PubChem CID 20804168) has the molecular formula C28H37NO5 and a molecular weight of 467.61 g/mol. Its IUPAC name is [4-butoxy-6-[(4-methoxyphenyl)methylamino]-2,2-dimethyl-3,4-dihydrochromen-3-yl] 3-methylbut-2-enoate.

Molecular Properties

Compound Name[4-butoxy-6-[(4-methoxyphenyl)methylamino]-2,2-dimethyl-3,4-dihydrochromen-3-yl] 3-methylbut-2-enoate
PubChem CID20804168
Molecular FormulaC28H37NO5
Molecular Weight467.61 g/mol
Exact Mass467.27
IUPAC Name[4-butoxy-6-[(4-methoxyphenyl)methylamino]-2,2-dimethyl-3,4-dihydrochromen-3-yl] 3-methylbut-2-enoate
SMILESCCCCOC1c2cc(NCc3ccc(OC)cc3)ccc2OC(C)(C)C1OC(=O)C=C(C)C
InChIInChI=1S/C28H37NO5/c1-7-8-15-32-26-23-17-21(29-18-20-9-12-22(31-6)13-10-20)11-14-24(23)34-28(4,5)27(26)33-25(30)16-19(2)3/h9-14,16-17,26-27,29H,7-8,15,18H2,1-6H3
InChIKeyRDLYQSDBWPBTEQ-UHFFFAOYSA-N
XLogP6.21
TPSA66.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.61
LogP ≤ 56.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[4-(2-cyclohexylethoxy)-6-[(4-methoxyphenyl)methylamino]-2,2-dimethyl-3,4-dihydrochromen-3-yl] 3-methylbut-2-enoate
CID 20803854
4-butoxy-N-[(4-methoxyphenyl)methyl]-2,2-dimethyl-3-pentoxy-3,4-dihydrochromen-6-amine
CID 20804215
[4-ethoxy-6-[(4-methoxyphenyl)methylamino]-2,2-dimethyl-3,4-dihydrochromen-3-yl] acetate
CID 20804299
4-butoxy-N-[(4-methoxyphenyl)methyl]-2,2-dimethyl-3-phenylmethoxy-3,4-dihydrochromen-6-amine
CID 20803698
4-butoxy-N-[(4-methoxyphenyl)methyl]-2,2-dimethyl-3-(naphthalen-2-ylmethoxy)-3,4-dihydrochromen-6-amine
CID 20804212
[4-ethoxy-6-[(4-methoxyphenyl)methylamino]-2,2-dimethyl-3,4-dihydrochromen-3-yl] 3,3-dimethylbutanoate
CID 20804294
[4-butoxy-2,2-dimethyl-6-[(4-methylphenyl)methylamino]-3,4-dihydrochromen-3-yl] benzoate
CID 20804111
4-ethoxy-3-methoxy-N-[(4-methoxyphenyl)methyl]-2,2-dimethyl-3,4-dihydrochromen-6-amine
CID 20804283
[4-ethoxy-2,2-dimethyl-6-(methylamino)-3,4-dihydrochromen-3-yl] 3-methylbut-2-enoate
CID 20804242
3-[(E)-but-2-enoxy]-4-butoxy-N-[(4-fluorophenyl)methyl]-2,2-dimethyl-3,4-dihydrochromen-6-amine
CID 20803748
N-benzyl-4-butoxy-3-[(4-fluorophenyl)methoxy]-2,2-dimethyl-3,4-dihydrochromen-6-amine
CID 20804802
4-butoxy-N-[(4-tert-butylphenyl)methyl]-3-[(4-fluorophenyl)methoxy]-2,2-dimethyl-3,4-dihydrochromen-6-amine
CID 20804145

Frequently Asked Questions

What is the IUPAC name of [4-butoxy-6-[(4-methoxyphenyl)methylamino]-2,2-dimethyl-3,4-dihydrochromen-3-yl] 3-methylbut-2-enoate?
The IUPAC name of [4-butoxy-6-[(4-methoxyphenyl)methylamino]-2,2-dimethyl-3,4-dihydrochromen-3-yl] 3-methylbut-2-enoate (CID 20804168) is [4-butoxy-6-[(4-methoxyphenyl)methylamino]-2,2-dimethyl-3,4-dihydrochromen-3-yl] 3-methylbut-2-enoate.
What is the SMILES notation for [4-butoxy-6-[(4-methoxyphenyl)methylamino]-2,2-dimethyl-3,4-dihydrochromen-3-yl] 3-methylbut-2-enoate?
The canonical SMILES for [4-butoxy-6-[(4-methoxyphenyl)methylamino]-2,2-dimethyl-3,4-dihydrochromen-3-yl] 3-methylbut-2-enoate is CCCCOC1c2cc(NCc3ccc(OC)cc3)ccc2OC(C)(C)C1OC(=O)C=C(C)C.
What is the InChIKey of [4-butoxy-6-[(4-methoxyphenyl)methylamino]-2,2-dimethyl-3,4-dihydrochromen-3-yl] 3-methylbut-2-enoate?
The InChIKey is RDLYQSDBWPBTEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37NO5/c1-7-8-15-32-26-23-17-21(29-18-20-9-12-22(31-6)13-10-20)11-14-24(23)34-28(4,5)27(26)33-25(30)16-19(2)3/h9-14,16-17,26-27,29H,7-8,15,18H2,1-6H3.
What are the key properties of [4-butoxy-6-[(4-methoxyphenyl)methylamino]-2,2-dimethyl-3,4-dihydrochromen-3-yl] 3-methylbut-2-enoate?
[4-butoxy-6-[(4-methoxyphenyl)methylamino]-2,2-dimethyl-3,4-dihydrochromen-3-yl] 3-methylbut-2-enoate has a molecular weight of 467.61 g/mol, XLogP of 6.21, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-butoxy-6-[(4-methoxyphenyl)methylamino]-2,2-dimethyl-3,4-dihydrochromen-3-yl] 3-methylbut-2-enoate is sourced from PubChem (CID 20804168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).