3-(4-hydroxyphenyl)-7-(4-piperidin-1-ylbutoxy)-2,3-dihydrochromen-4-one;hydrobromide

C24H30BrNO4 — CID 175142288

IUPAC3-(4-hydroxyphenyl)-7-(4-piperidin-1-ylbutoxy)-2,3-dihydrochromen-4-one;hydrobromide
SMILESBr.O=C1c2ccc(OCCCCN3CCCCC3)cc2OCC1c1ccc(O)cc1
InChIInChI=1S/C24H29NO4.BrH/c26-19-8-6-18(7-9-19)22-17-29-23-16-20(10-11-21(23)24(22)27)28-15-5-4-14-25-12-2-1-3-13-25;/h6-11,16,22,26H,1-5,12-15,17H2;1H
InChIKeyOYKNGBOJUCIENQ-UHFFFAOYSA-N
MW476.41 g/mol
LogP4.97
Rot. Bonds7

About 3-(4-hydroxyphenyl)-7-(4-piperidin-1-ylbutoxy)-2,3-dihydrochromen-4-one;hydrobromide

3-(4-hydroxyphenyl)-7-(4-piperidin-1-ylbutoxy)-2,3-dihydrochromen-4-one;hydrobromide (PubChem CID 175142288) has the molecular formula C24H30BrNO4 and a molecular weight of 476.41 g/mol. Its IUPAC name is 3-(4-hydroxyphenyl)-7-(4-piperidin-1-ylbutoxy)-2,3-dihydrochromen-4-one;hydrobromide.

Molecular Properties

Compound Name3-(4-hydroxyphenyl)-7-(4-piperidin-1-ylbutoxy)-2,3-dihydrochromen-4-one;hydrobromide
PubChem CID175142288
Molecular FormulaC24H30BrNO4
Molecular Weight476.41 g/mol
Exact Mass475.14
IUPAC Name3-(4-hydroxyphenyl)-7-(4-piperidin-1-ylbutoxy)-2,3-dihydrochromen-4-one;hydrobromide
SMILESBr.O=C1c2ccc(OCCCCN3CCCCC3)cc2OCC1c1ccc(O)cc1
InChIInChI=1S/C24H29NO4.BrH/c26-19-8-6-18(7-9-19)22-17-29-23-16-20(10-11-21(23)24(22)27)28-15-5-4-14-25-12-2-1-3-13-25;/h6-11,16,22,26H,1-5,12-15,17H2;1H
InChIKeyOYKNGBOJUCIENQ-UHFFFAOYSA-N
XLogP4.97
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.41
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

7-[2-(4-methylpiperazin-1-yl)ethoxy]-3-[4-(trifluoromethoxy)phenyl]-2,3-dihydrochromen-4-one
CID 121328247
7-(3-pyrrolidin-1-ylpropoxy)-2,3-dihydrochromen-4-one
CID 141317761
7-[2-(1-methylpiperidin-2-yl)ethoxy]-3-phenyl-2,3-dihydrochromen-4-one
CID 21287367
3-phenyl-4-[[4-(2-piperidin-1-ylethoxy)phenyl]methylidene]-2,3-dihydrochromen-7-ol
CID 74047256
6-(3-pyrrolidin-1-ylpropoxy)-2,3-dihydrochromen-4-one
CID 141317763
bis[7-(4-piperidin-1-ylbutoxy)-3,4-dihydro-2H-chromen-4-yl]methanone
CID 174585250
(3R,4R)-3-phenyl-4-[4-(8-pyrrolidin-1-yloctoxy)phenyl]-3,4-dihydro-2H-chromen-6-ol
CID 67558949
7-hydroxy-3-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one;[4-(7-methyl-4-oxo-2,3-dihydrochromen-3-yl)phenyl] acetate
CID 162201532
(3S)-7-methoxy-3-(4-methoxyphenyl)-2,3-dihydrochromen-4-one;(3R)-7-methoxy-3-(4-methoxyphenyl)-2,3-dihydrochromen-4-one
CID 139082868
(3S)-3-phenyl-4-[4-(3-piperidin-1-ylpropoxy)phenyl]-3,4-dihydro-2H-chromen-6-ol
CID 67603491
3-(4-ethoxyphenyl)-7-methoxy-2,3-dihydrochromen-4-one
CID 25178059
5-[5-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]pentoxy]-2,3-dihydroinden-1-one
CID 69171676

Frequently Asked Questions

What is the IUPAC name of 3-(4-hydroxyphenyl)-7-(4-piperidin-1-ylbutoxy)-2,3-dihydrochromen-4-one;hydrobromide?
The IUPAC name of 3-(4-hydroxyphenyl)-7-(4-piperidin-1-ylbutoxy)-2,3-dihydrochromen-4-one;hydrobromide (CID 175142288) is 3-(4-hydroxyphenyl)-7-(4-piperidin-1-ylbutoxy)-2,3-dihydrochromen-4-one;hydrobromide.
What is the SMILES notation for 3-(4-hydroxyphenyl)-7-(4-piperidin-1-ylbutoxy)-2,3-dihydrochromen-4-one;hydrobromide?
The canonical SMILES for 3-(4-hydroxyphenyl)-7-(4-piperidin-1-ylbutoxy)-2,3-dihydrochromen-4-one;hydrobromide is Br.O=C1c2ccc(OCCCCN3CCCCC3)cc2OCC1c1ccc(O)cc1.
What is the InChIKey of 3-(4-hydroxyphenyl)-7-(4-piperidin-1-ylbutoxy)-2,3-dihydrochromen-4-one;hydrobromide?
The InChIKey is OYKNGBOJUCIENQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29NO4.BrH/c26-19-8-6-18(7-9-19)22-17-29-23-16-20(10-11-21(23)24(22)27)28-15-5-4-14-25-12-2-1-3-13-25;/h6-11,16,22,26H,1-5,12-15,17H2;1H.
What are the key properties of 3-(4-hydroxyphenyl)-7-(4-piperidin-1-ylbutoxy)-2,3-dihydrochromen-4-one;hydrobromide?
3-(4-hydroxyphenyl)-7-(4-piperidin-1-ylbutoxy)-2,3-dihydrochromen-4-one;hydrobromide has a molecular weight of 476.41 g/mol, XLogP of 4.97, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-hydroxyphenyl)-7-(4-piperidin-1-ylbutoxy)-2,3-dihydrochromen-4-one;hydrobromide is sourced from PubChem (CID 175142288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).