7-[2-(4-acetylpiperazin-1-yl)-2-oxoethoxy]-3-(4-tert-butylphenyl)chromen-4-one

C27H30N2O5 — CID 121309110

IUPAC7-[2-(4-acetylpiperazin-1-yl)-2-oxoethoxy]-3-(4-tert-butylphenyl)chromen-4-one
SMILESCC(=O)N1CCN(C(=O)COc2ccc3c(=O)c(-c4ccc(C(C)(C)C)cc4)coc3c2)CC1
InChIInChI=1S/C27H30N2O5/c1-18(30)28-11-13-29(14-12-28)25(31)17-33-21-9-10-22-24(15-21)34-16-23(26(22)32)19-5-7-20(8-6-19)27(2,3)4/h5-10,15-16H,11-14,17H2,1-4H3
InChIKeyNTVULYBQTQTQCT-UHFFFAOYSA-N
MW462.55 g/mol
LogP3.83
Rot. Bonds4

About 7-[2-(4-acetylpiperazin-1-yl)-2-oxoethoxy]-3-(4-tert-butylphenyl)chromen-4-one

7-[2-(4-acetylpiperazin-1-yl)-2-oxoethoxy]-3-(4-tert-butylphenyl)chromen-4-one (PubChem CID 121309110) has the molecular formula C27H30N2O5 and a molecular weight of 462.55 g/mol. Its IUPAC name is 7-[2-(4-acetylpiperazin-1-yl)-2-oxoethoxy]-3-(4-tert-butylphenyl)chromen-4-one.

Molecular Properties

Compound Name7-[2-(4-acetylpiperazin-1-yl)-2-oxoethoxy]-3-(4-tert-butylphenyl)chromen-4-one
PubChem CID121309110
Molecular FormulaC27H30N2O5
Molecular Weight462.55 g/mol
Exact Mass462.22
IUPAC Name7-[2-(4-acetylpiperazin-1-yl)-2-oxoethoxy]-3-(4-tert-butylphenyl)chromen-4-one
SMILESCC(=O)N1CCN(C(=O)COc2ccc3c(=O)c(-c4ccc(C(C)(C)C)cc4)coc3c2)CC1
InChIInChI=1S/C27H30N2O5/c1-18(30)28-11-13-29(14-12-28)25(31)17-33-21-9-10-22-24(15-21)34-16-23(26(22)32)19-5-7-20(8-6-19)27(2,3)4/h5-10,15-16H,11-14,17H2,1-4H3
InChIKeyNTVULYBQTQTQCT-UHFFFAOYSA-N
XLogP3.83
TPSA80.06 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.55
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

7-(2-morpholin-4-yl-2-oxoethoxy)-3-[4-(trifluoromethoxy)phenyl]chromen-4-one
CID 121309102
1-(4-acetylpiperazin-1-yl)-2-(4-tert-butylphenoxy)ethanone
CID 78767794
7-[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethoxy]-3-(4-methoxyphenyl)chromen-4-one
CID 40899939
7-[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethoxy]-3-phenylchromen-4-one
CID 41091483
7-[4-(4-acetylpiperazin-1-yl)butoxy]-3-phenylchromen-4-one
CID 10971851
7-[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethoxy]-3-phenylchromen-4-one
CID 40919216
3-(3,4-dimethoxyphenyl)-7-[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethoxy]chromen-4-one
CID 41118369
7-[2-(3-cyclopropylmorpholin-4-yl)-2-oxoethoxy]-3-(4-methoxyphenyl)chromen-4-one
CID 166201379
7-[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethoxy]-3-phenylchromen-4-one
CID 7641848
2-(4-oxo-3-phenylchromen-7-yl)oxyacetic acid
CID 15122627
7-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethoxy]-3-phenylchromen-4-one
CID 7641888
5-hydroxy-3-(4-methoxyphenyl)-7-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]chromen-4-one
CID 163355414

Frequently Asked Questions

What is the IUPAC name of 7-[2-(4-acetylpiperazin-1-yl)-2-oxoethoxy]-3-(4-tert-butylphenyl)chromen-4-one?
The IUPAC name of 7-[2-(4-acetylpiperazin-1-yl)-2-oxoethoxy]-3-(4-tert-butylphenyl)chromen-4-one (CID 121309110) is 7-[2-(4-acetylpiperazin-1-yl)-2-oxoethoxy]-3-(4-tert-butylphenyl)chromen-4-one.
What is the SMILES notation for 7-[2-(4-acetylpiperazin-1-yl)-2-oxoethoxy]-3-(4-tert-butylphenyl)chromen-4-one?
The canonical SMILES for 7-[2-(4-acetylpiperazin-1-yl)-2-oxoethoxy]-3-(4-tert-butylphenyl)chromen-4-one is CC(=O)N1CCN(C(=O)COc2ccc3c(=O)c(-c4ccc(C(C)(C)C)cc4)coc3c2)CC1.
What is the InChIKey of 7-[2-(4-acetylpiperazin-1-yl)-2-oxoethoxy]-3-(4-tert-butylphenyl)chromen-4-one?
The InChIKey is NTVULYBQTQTQCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N2O5/c1-18(30)28-11-13-29(14-12-28)25(31)17-33-21-9-10-22-24(15-21)34-16-23(26(22)32)19-5-7-20(8-6-19)27(2,3)4/h5-10,15-16H,11-14,17H2,1-4H3.
What are the key properties of 7-[2-(4-acetylpiperazin-1-yl)-2-oxoethoxy]-3-(4-tert-butylphenyl)chromen-4-one?
7-[2-(4-acetylpiperazin-1-yl)-2-oxoethoxy]-3-(4-tert-butylphenyl)chromen-4-one has a molecular weight of 462.55 g/mol, XLogP of 3.83, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-(4-acetylpiperazin-1-yl)-2-oxoethoxy]-3-(4-tert-butylphenyl)chromen-4-one is sourced from PubChem (CID 121309110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).