2-[2-bromo-5-[[1-[2-(4-oxochromen-6-yl)ethyl]piperidin-4-yl]methyl]phenoxy]acetic acid;6-[2-[4-[[4-bromo-3-(2-oxopropoxy)phenyl]methyl]piperidin-1-yl]ethyl]chromen-4-one;1-[2-bromo-5-(piperidin-4-ylmethyl)phenoxy]propan-2-one;6-propylchromen-4-one;hydrochloride

C78H87Br3ClN3O13 — CID 161279267

IUPAC2-[2-bromo-5-[[1-[2-(4-oxochromen-6-yl)ethyl]piperidin-4-yl]methyl]phenoxy]acetic acid;6-[2-[4-[[4-bromo-3-(2-oxopropoxy)phenyl]methyl]piperidin-1-yl]ethyl]chromen-4-one;1-[2-bromo-5-(piperidin-4-ylmethyl)phenoxy]propan-2-one;6-propylchromen-4-one;hydrochloride
SMILESCC(=O)COc1cc(CC2CCN(CCc3ccc4occc(=O)c4c3)CC2)ccc1Br.CC(=O)COc1cc(CC2CCNCC2)ccc1Br.CCCc1ccc2occc(=O)c2c1.Cl.O=C(O)COc1cc(CC2CCN(CCc3ccc4occc(=O)c4c3)CC2)ccc1Br
InChIInChI=1S/C26H28BrNO4.C25H26BrNO5.C15H20BrNO2.C12H12O2.ClH/c1-18(29)17-32-26-16-21(2-4-23(26)27)14-20-7-11-28(12-8-20)10-6-19-3-5-25-22(15-19)24(30)9-13-31-25;26-21-3-1-19(15-24(21)32-16-25(29)30)13-18-6-10-27(11-7-18)9-5-17-2-4-23-20(14-17)22(28)8-12-31-23;1-11(18)10-19-15-9-13(2-3-14(15)16)8-12-4-6-17-7-5-12;1-2-3-9-4-5-12-10(8-9)11(13)6-7-14-12;/h2-5,9,13,15-16,20H,6-8,10-12,14,17H2,1H3;1-4,8,12,14-15,18H,5-7,9-11,13,16H2,(H,29,30);2-3,9,12,17H,4-8,10H2,1H3;4-8H,2-3H2,1H3;1H
InChIKeyBTONXMSFUHFSAY-UHFFFAOYSA-N
MW1549.73 g/mol
LogP15.66
Rot. Bonds23

About 2-[2-bromo-5-[[1-[2-(4-oxochromen-6-yl)ethyl]piperidin-4-yl]methyl]phenoxy]acetic acid;6-[2-[4-[[4-bromo-3-(2-oxopropoxy)phenyl]methyl]piperidin-1-yl]ethyl]chromen-4-one;1-[2-bromo-5-(piperidin-4-ylmethyl)phenoxy]propan-2-one;6-propylchromen-4-one;hydrochloride

2-[2-bromo-5-[[1-[2-(4-oxochromen-6-yl)ethyl]piperidin-4-yl]methyl]phenoxy]acetic acid;6-[2-[4-[[4-bromo-3-(2-oxopropoxy)phenyl]methyl]piperidin-1-yl]ethyl]chromen-4-one;1-[2-bromo-5-(piperidin-4-ylmethyl)phenoxy]propan-2-one;6-propylchromen-4-one;hydrochloride (PubChem CID 161279267) has the molecular formula C78H87Br3ClN3O13 and a molecular weight of 1549.73 g/mol. Its IUPAC name is 2-[2-bromo-5-[[1-[2-(4-oxochromen-6-yl)ethyl]piperidin-4-yl]methyl]phenoxy]acetic acid;6-[2-[4-[[4-bromo-3-(2-oxopropoxy)phenyl]methyl]piperidin-1-yl]ethyl]chromen-4-one;1-[2-bromo-5-(piperidin-4-ylmethyl)phenoxy]propan-2-one;6-propylchromen-4-one;hydrochloride.

Molecular Properties

Compound Name2-[2-bromo-5-[[1-[2-(4-oxochromen-6-yl)ethyl]piperidin-4-yl]methyl]phenoxy]acetic acid;6-[2-[4-[[4-bromo-3-(2-oxopropoxy)phenyl]methyl]piperidin-1-yl]ethyl]chromen-4-one;1-[2-bromo-5-(piperidin-4-ylmethyl)phenoxy]propan-2-one;6-propylchromen-4-one;hydrochloride
PubChem CID161279267
Molecular FormulaC78H87Br3ClN3O13
Molecular Weight1549.73 g/mol
Exact Mass1545.35
IUPAC Name2-[2-bromo-5-[[1-[2-(4-oxochromen-6-yl)ethyl]piperidin-4-yl]methyl]phenoxy]acetic acid;6-[2-[4-[[4-bromo-3-(2-oxopropoxy)phenyl]methyl]piperidin-1-yl]ethyl]chromen-4-one;1-[2-bromo-5-(piperidin-4-ylmethyl)phenoxy]propan-2-one;6-propylchromen-4-one;hydrochloride
SMILESCC(=O)COc1cc(CC2CCN(CCc3ccc4occc(=O)c4c3)CC2)ccc1Br.CC(=O)COc1cc(CC2CCNCC2)ccc1Br.CCCc1ccc2occc(=O)c2c1.Cl.O=C(O)COc1cc(CC2CCN(CCc3ccc4occc(=O)c4c3)CC2)ccc1Br
InChIInChI=1S/C26H28BrNO4.C25H26BrNO5.C15H20BrNO2.C12H12O2.ClH/c1-18(29)17-32-26-16-21(2-4-23(26)27)14-20-7-11-28(12-8-20)10-6-19-3-5-25-22(15-19)24(30)9-13-31-25;26-21-3-1-19(15-24(21)32-16-25(29)30)13-18-6-10-27(11-7-18)9-5-17-2-4-23-20(14-17)22(28)8-12-31-23;1-11(18)10-19-15-9-13(2-3-14(15)16)8-12-4-6-17-7-5-12;1-2-3-9-4-5-12-10(8-9)11(13)6-7-14-12;/h2-5,9,13,15-16,20H,6-8,10-12,14,17H2,1H3;1-4,8,12,14-15,18H,5-7,9-11,13,16H2,(H,29,30);2-3,9,12,17H,4-8,10H2,1H3;4-8H,2-3H2,1H3;1H
InChIKeyBTONXMSFUHFSAY-UHFFFAOYSA-N
XLogP15.66
TPSA208.27 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds23
Heavy Atoms98
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001549.73
LogP ≤ 515.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

Analyze 2-[2-bromo-5-[[1-[2-(4-oxochromen-6-yl)ethyl]piperidin-4-yl]methyl]phenoxy]acetic acid;6-[2-[4-[[4-bromo-3-(2-oxopropoxy)phenyl]methyl]piperidin-1-yl]ethyl]chromen-4-one;1-[2-bromo-5-(piperidin-4-ylmethyl)phenoxy]propan-2-one;6-propylchromen-4-one;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-bromo-5-[[1-[2-(4-oxochromen-6-yl)ethyl]piperidin-4-yl]methyl]phenoxy]acetic acid;6-[2-[4-[[4-bromo-3-(2-oxopropoxy)phenyl]methyl]piperidin-1-yl]ethyl]chromen-4-one;1-[2-bromo-5-(piperidin-4-ylmethyl)phenoxy]propan-2-one;6-propylchromen-4-one;hydrochloride?
The IUPAC name of 2-[2-bromo-5-[[1-[2-(4-oxochromen-6-yl)ethyl]piperidin-4-yl]methyl]phenoxy]acetic acid;6-[2-[4-[[4-bromo-3-(2-oxopropoxy)phenyl]methyl]piperidin-1-yl]ethyl]chromen-4-one;1-[2-bromo-5-(piperidin-4-ylmethyl)phenoxy]propan-2-one;6-propylchromen-4-one;hydrochloride (CID 161279267) is 2-[2-bromo-5-[[1-[2-(4-oxochromen-6-yl)ethyl]piperidin-4-yl]methyl]phenoxy]acetic acid;6-[2-[4-[[4-bromo-3-(2-oxopropoxy)phenyl]methyl]piperidin-1-yl]ethyl]chromen-4-one;1-[2-bromo-5-(piperidin-4-ylmethyl)phenoxy]propan-2-one;6-propylchromen-4-one;hydrochloride.
What is the SMILES notation for 2-[2-bromo-5-[[1-[2-(4-oxochromen-6-yl)ethyl]piperidin-4-yl]methyl]phenoxy]acetic acid;6-[2-[4-[[4-bromo-3-(2-oxopropoxy)phenyl]methyl]piperidin-1-yl]ethyl]chromen-4-one;1-[2-bromo-5-(piperidin-4-ylmethyl)phenoxy]propan-2-one;6-propylchromen-4-one;hydrochloride?
The canonical SMILES for 2-[2-bromo-5-[[1-[2-(4-oxochromen-6-yl)ethyl]piperidin-4-yl]methyl]phenoxy]acetic acid;6-[2-[4-[[4-bromo-3-(2-oxopropoxy)phenyl]methyl]piperidin-1-yl]ethyl]chromen-4-one;1-[2-bromo-5-(piperidin-4-ylmethyl)phenoxy]propan-2-one;6-propylchromen-4-one;hydrochloride is CC(=O)COc1cc(CC2CCN(CCc3ccc4occc(=O)c4c3)CC2)ccc1Br.CC(=O)COc1cc(CC2CCNCC2)ccc1Br.CCCc1ccc2occc(=O)c2c1.Cl.O=C(O)COc1cc(CC2CCN(CCc3ccc4occc(=O)c4c3)CC2)ccc1Br.
What is the InChIKey of 2-[2-bromo-5-[[1-[2-(4-oxochromen-6-yl)ethyl]piperidin-4-yl]methyl]phenoxy]acetic acid;6-[2-[4-[[4-bromo-3-(2-oxopropoxy)phenyl]methyl]piperidin-1-yl]ethyl]chromen-4-one;1-[2-bromo-5-(piperidin-4-ylmethyl)phenoxy]propan-2-one;6-propylchromen-4-one;hydrochloride?
The InChIKey is BTONXMSFUHFSAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28BrNO4.C25H26BrNO5.C15H20BrNO2.C12H12O2.ClH/c1-18(29)17-32-26-16-21(2-4-23(26)27)14-20-7-11-28(12-8-20)10-6-19-3-5-25-22(15-19)24(30)9-13-31-25;26-21-3-1-19(15-24(21)32-16-25(29)30)13-18-6-10-27(11-7-18)9-5-17-2-4-23-20(14-17)22(28)8-12-31-23;1-11(18)10-19-15-9-13(2-3-14(15)16)8-12-4-6-17-7-5-12;1-2-3-9-4-5-12-10(8-9)11(13)6-7-14-12;/h2-5,9,13,15-16,20H,6-8,10-12,14,17H2,1H3;1-4,8,12,14-15,18H,5-7,9-11,13,16H2,(H,29,30);2-3,9,12,17H,4-8,10H2,1H3;4-8H,2-3H2,1H3;1H.
What are the key properties of 2-[2-bromo-5-[[1-[2-(4-oxochromen-6-yl)ethyl]piperidin-4-yl]methyl]phenoxy]acetic acid;6-[2-[4-[[4-bromo-3-(2-oxopropoxy)phenyl]methyl]piperidin-1-yl]ethyl]chromen-4-one;1-[2-bromo-5-(piperidin-4-ylmethyl)phenoxy]propan-2-one;6-propylchromen-4-one;hydrochloride?
2-[2-bromo-5-[[1-[2-(4-oxochromen-6-yl)ethyl]piperidin-4-yl]methyl]phenoxy]acetic acid;6-[2-[4-[[4-bromo-3-(2-oxopropoxy)phenyl]methyl]piperidin-1-yl]ethyl]chromen-4-one;1-[2-bromo-5-(piperidin-4-ylmethyl)phenoxy]propan-2-one;6-propylchromen-4-one;hydrochloride has a molecular weight of 1549.73 g/mol, XLogP of 15.66, 23 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-bromo-5-[[1-[2-(4-oxochromen-6-yl)ethyl]piperidin-4-yl]methyl]phenoxy]acetic acid;6-[2-[4-[[4-bromo-3-(2-oxopropoxy)phenyl]methyl]piperidin-1-yl]ethyl]chromen-4-one;1-[2-bromo-5-(piperidin-4-ylmethyl)phenoxy]propan-2-one;6-propylchromen-4-one;hydrochloride is sourced from PubChem (CID 161279267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).