1-(2-butyl-2-methyl-3,4-dihydrochromen-6-yl)-2-(3,4,5-trimethoxyphenyl)ethanone

C25H32O5 — CID 163438094

IUPAC1-(2-butyl-2-methyl-3,4-dihydrochromen-6-yl)-2-(3,4,5-trimethoxyphenyl)ethanone
SMILESCCCCC1(C)CCc2cc(C(=O)Cc3cc(OC)c(OC)c(OC)c3)ccc2O1
InChIInChI=1S/C25H32O5/c1-6-7-11-25(2)12-10-19-16-18(8-9-21(19)30-25)20(26)13-17-14-22(27-3)24(29-5)23(15-17)28-4/h8-9,14-16H,6-7,10-13H2,1-5H3
InChIKeyAWFLNANRFZQWRK-UHFFFAOYSA-N
MW412.53 g/mol
LogP5.41
Rot. Bonds9

About 1-(2-butyl-2-methyl-3,4-dihydrochromen-6-yl)-2-(3,4,5-trimethoxyphenyl)ethanone

1-(2-butyl-2-methyl-3,4-dihydrochromen-6-yl)-2-(3,4,5-trimethoxyphenyl)ethanone (PubChem CID 163438094) has the molecular formula C25H32O5 and a molecular weight of 412.53 g/mol. Its IUPAC name is 1-(2-butyl-2-methyl-3,4-dihydrochromen-6-yl)-2-(3,4,5-trimethoxyphenyl)ethanone.

Molecular Properties

Compound Name1-(2-butyl-2-methyl-3,4-dihydrochromen-6-yl)-2-(3,4,5-trimethoxyphenyl)ethanone
PubChem CID163438094
Molecular FormulaC25H32O5
Molecular Weight412.53 g/mol
Exact Mass412.22
IUPAC Name1-(2-butyl-2-methyl-3,4-dihydrochromen-6-yl)-2-(3,4,5-trimethoxyphenyl)ethanone
SMILESCCCCC1(C)CCc2cc(C(=O)Cc3cc(OC)c(OC)c(OC)c3)ccc2O1
InChIInChI=1S/C25H32O5/c1-6-7-11-25(2)12-10-19-16-18(8-9-21(19)30-25)20(26)13-17-14-22(27-3)24(29-5)23(15-17)28-4/h8-9,14-16H,6-7,10-13H2,1-5H3
InChIKeyAWFLNANRFZQWRK-UHFFFAOYSA-N
XLogP5.41
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.53
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(2-butyl-2-methyl-3,4-dihydrochromen-6-yl)-2-(3,4,5-trimethoxyphenyl)ethanone?
The IUPAC name of 1-(2-butyl-2-methyl-3,4-dihydrochromen-6-yl)-2-(3,4,5-trimethoxyphenyl)ethanone (CID 163438094) is 1-(2-butyl-2-methyl-3,4-dihydrochromen-6-yl)-2-(3,4,5-trimethoxyphenyl)ethanone.
What is the SMILES notation for 1-(2-butyl-2-methyl-3,4-dihydrochromen-6-yl)-2-(3,4,5-trimethoxyphenyl)ethanone?
The canonical SMILES for 1-(2-butyl-2-methyl-3,4-dihydrochromen-6-yl)-2-(3,4,5-trimethoxyphenyl)ethanone is CCCCC1(C)CCc2cc(C(=O)Cc3cc(OC)c(OC)c(OC)c3)ccc2O1.
What is the InChIKey of 1-(2-butyl-2-methyl-3,4-dihydrochromen-6-yl)-2-(3,4,5-trimethoxyphenyl)ethanone?
The InChIKey is AWFLNANRFZQWRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32O5/c1-6-7-11-25(2)12-10-19-16-18(8-9-21(19)30-25)20(26)13-17-14-22(27-3)24(29-5)23(15-17)28-4/h8-9,14-16H,6-7,10-13H2,1-5H3.
What are the key properties of 1-(2-butyl-2-methyl-3,4-dihydrochromen-6-yl)-2-(3,4,5-trimethoxyphenyl)ethanone?
1-(2-butyl-2-methyl-3,4-dihydrochromen-6-yl)-2-(3,4,5-trimethoxyphenyl)ethanone has a molecular weight of 412.53 g/mol, XLogP of 5.41, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-butyl-2-methyl-3,4-dihydrochromen-6-yl)-2-(3,4,5-trimethoxyphenyl)ethanone is sourced from PubChem (CID 163438094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).