[2-[(N-butylanilino)methyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] acetate

C26H35NO3 — CID 19024037

IUPAC[2-[(N-butylanilino)methyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] acetate
SMILESCCCCN(CC1(C)CCc2c(C)c(OC(C)=O)c(C)c(C)c2O1)c1ccccc1
InChIInChI=1S/C26H35NO3/c1-7-8-16-27(22-12-10-9-11-13-22)17-26(6)15-14-23-20(4)24(29-21(5)28)18(2)19(3)25(23)30-26/h9-13H,7-8,14-17H2,1-6H3
InChIKeyJUBKGCOCXHCMAU-UHFFFAOYSA-N
MW409.57 g/mol
LogP5.93
Rot. Bonds7

About [2-[(N-butylanilino)methyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] acetate

[2-[(N-butylanilino)methyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] acetate (PubChem CID 19024037) has the molecular formula C26H35NO3 and a molecular weight of 409.57 g/mol. Its IUPAC name is [2-[(N-butylanilino)methyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] acetate.

Molecular Properties

Compound Name[2-[(N-butylanilino)methyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] acetate
PubChem CID19024037
Molecular FormulaC26H35NO3
Molecular Weight409.57 g/mol
Exact Mass409.26
IUPAC Name[2-[(N-butylanilino)methyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] acetate
SMILESCCCCN(CC1(C)CCc2c(C)c(OC(C)=O)c(C)c(C)c2O1)c1ccccc1
InChIInChI=1S/C26H35NO3/c1-7-8-16-27(22-12-10-9-11-13-22)17-26(6)15-14-23-20(4)24(29-21(5)28)18(2)19(3)25(23)30-26/h9-13H,7-8,14-17H2,1-6H3
InChIKeyJUBKGCOCXHCMAU-UHFFFAOYSA-N
XLogP5.93
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.57
LogP ≤ 55.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[(N-butylanilino)methyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] acetate?
The IUPAC name of [2-[(N-butylanilino)methyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] acetate (CID 19024037) is [2-[(N-butylanilino)methyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] acetate.
What is the SMILES notation for [2-[(N-butylanilino)methyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] acetate?
The canonical SMILES for [2-[(N-butylanilino)methyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] acetate is CCCCN(CC1(C)CCc2c(C)c(OC(C)=O)c(C)c(C)c2O1)c1ccccc1.
What is the InChIKey of [2-[(N-butylanilino)methyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] acetate?
The InChIKey is JUBKGCOCXHCMAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35NO3/c1-7-8-16-27(22-12-10-9-11-13-22)17-26(6)15-14-23-20(4)24(29-21(5)28)18(2)19(3)25(23)30-26/h9-13H,7-8,14-17H2,1-6H3.
What are the key properties of [2-[(N-butylanilino)methyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] acetate?
[2-[(N-butylanilino)methyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] acetate has a molecular weight of 409.57 g/mol, XLogP of 5.93, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(N-butylanilino)methyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] acetate is sourced from PubChem (CID 19024037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).