8-[2-[3-(5-ethyl-2-piperazin-1-yl-1H-pyrrol-3-yl)phenyl]ethyl]-5,7-dihydroxy-2-(4-hydroxyphenyl)-6-methoxychromen-4-one

C34H35N3O6 — CID 163157879

IUPAC8-[2-[3-(5-ethyl-2-piperazin-1-yl-1H-pyrrol-3-yl)phenyl]ethyl]-5,7-dihydroxy-2-(4-hydroxyphenyl)-6-methoxychromen-4-one
SMILESCCc1cc(-c2cccc(CCc3c(O)c(OC)c(O)c4c(=O)cc(-c5ccc(O)cc5)oc34)c2)c(N2CCNCC2)[nH]1
InChIInChI=1S/C34H35N3O6/c1-3-23-18-26(34(36-23)37-15-13-35-14-16-37)22-6-4-5-20(17-22)7-12-25-30(40)33(42-2)31(41)29-27(39)19-28(43-32(25)29)21-8-10-24(38)11-9-21/h4-6,8-11,17-19,35-36,38,40-41H,3,7,12-16H2,1-2H3
InChIKeyPVKBANLFPUEWCS-UHFFFAOYSA-N
MW581.67 g/mol
LogP5.34
Rot. Bonds8

About 8-[2-[3-(5-ethyl-2-piperazin-1-yl-1H-pyrrol-3-yl)phenyl]ethyl]-5,7-dihydroxy-2-(4-hydroxyphenyl)-6-methoxychromen-4-one

8-[2-[3-(5-ethyl-2-piperazin-1-yl-1H-pyrrol-3-yl)phenyl]ethyl]-5,7-dihydroxy-2-(4-hydroxyphenyl)-6-methoxychromen-4-one (PubChem CID 163157879) has the molecular formula C34H35N3O6 and a molecular weight of 581.67 g/mol. Its IUPAC name is 8-[2-[3-(5-ethyl-2-piperazin-1-yl-1H-pyrrol-3-yl)phenyl]ethyl]-5,7-dihydroxy-2-(4-hydroxyphenyl)-6-methoxychromen-4-one.

Molecular Properties

Compound Name8-[2-[3-(5-ethyl-2-piperazin-1-yl-1H-pyrrol-3-yl)phenyl]ethyl]-5,7-dihydroxy-2-(4-hydroxyphenyl)-6-methoxychromen-4-one
PubChem CID163157879
Molecular FormulaC34H35N3O6
Molecular Weight581.67 g/mol
Exact Mass581.25
IUPAC Name8-[2-[3-(5-ethyl-2-piperazin-1-yl-1H-pyrrol-3-yl)phenyl]ethyl]-5,7-dihydroxy-2-(4-hydroxyphenyl)-6-methoxychromen-4-one
SMILESCCc1cc(-c2cccc(CCc3c(O)c(OC)c(O)c4c(=O)cc(-c5ccc(O)cc5)oc34)c2)c(N2CCNCC2)[nH]1
InChIInChI=1S/C34H35N3O6/c1-3-23-18-26(34(36-23)37-15-13-35-14-16-37)22-6-4-5-20(17-22)7-12-25-30(40)33(42-2)31(41)29-27(39)19-28(43-32(25)29)21-8-10-24(38)11-9-21/h4-6,8-11,17-19,35-36,38,40-41H,3,7,12-16H2,1-2H3
InChIKeyPVKBANLFPUEWCS-UHFFFAOYSA-N
XLogP5.34
TPSA131.19 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.67
LogP ≤ 55.34
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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Related Compounds

7-hydroxy-2-(4-hydroxyphenyl)-5-(3-hydroxypropoxy)-6-methoxy-8-[2-[3-[5-(1-methylcyclopentyl)-2-piperazin-1-yl-1H-pyrrol-3-yl]phenyl]ethyl]chromen-4-one
CID 163171178
8-[2-[3-(5-ethyl-2-piperazin-1-yl-1H-pyrrol-3-yl)phenyl]ethyl]-2-(4-hydroxyphenyl)-5-(3-hydroxy-5-phenylpent-4-enoxy)-7-(3-hydroxypropoxy)-6-methoxychromen-4-one
CID 163136752
2-(4-hydroxyphenyl)-5,7-bis(3-hydroxypropoxy)-6-methoxy-8-[2-[3-[5-(1-methylcyclopentyl)-2-piperazin-1-yl-1H-pyrrol-3-yl]phenyl]ethyl]chromen-4-one
CID 163162639
8-[2-[3-(5-ethyl-1H-pyrrol-3-yl)phenyl]ethyl]-7-hydroxy-5-[2-(1-hydroxycyclopentyl)ethoxy]-2-(4-hydroxyphenyl)-6-methoxychromen-4-one
CID 163144516
7-hydroxy-2-(4-hydroxyphenyl)-5-(3-hydroxypropoxy)-6-methoxy-8-(2-phenylethyl)chromen-4-one
CID 162965681
5,7-dihydroxy-2-(4-hydroxyphenyl)-6-methoxy-8-propan-2-ylchromen-4-one
CID 162943028
6,8-bis(ethoxymethyl)-5,7-dihydroxy-2-phenylchromen-4-one
CID 141172325
5,7-dihydroxy-6,8-bis(methoxymethyl)-2-phenylchromen-4-one
CID 25141901
5,6,7-trihydroxy-2-(4-hydroxyphenyl)-8-(morpholin-4-ylmethyl)chromen-4-one
CID 71450402
36-(1,4-dihydroxybutyl)-11-ethyl-33-(hydroxymethyl)-24-(4-hydroxyphenyl)-28-(3-hydroxy-5-phenylpent-4-enoxy)-29-methoxy-23,31-dioxa-5,8,10-triazaheptacyclo[33.2.2.114,18.03,8.09,13.021,30.022,27]tetraconta-1(37),9(13),11,14,16,18(40),21,24,27,29,35,38-dodecaen-26-one
CID 163127460
8-ethyl-5,7-dihydroxy-2-(4-methoxyphenyl)chromen-4-one
CID 130427398
CID 163152371
CID 163152371

Frequently Asked Questions

What is the IUPAC name of 8-[2-[3-(5-ethyl-2-piperazin-1-yl-1H-pyrrol-3-yl)phenyl]ethyl]-5,7-dihydroxy-2-(4-hydroxyphenyl)-6-methoxychromen-4-one?
The IUPAC name of 8-[2-[3-(5-ethyl-2-piperazin-1-yl-1H-pyrrol-3-yl)phenyl]ethyl]-5,7-dihydroxy-2-(4-hydroxyphenyl)-6-methoxychromen-4-one (CID 163157879) is 8-[2-[3-(5-ethyl-2-piperazin-1-yl-1H-pyrrol-3-yl)phenyl]ethyl]-5,7-dihydroxy-2-(4-hydroxyphenyl)-6-methoxychromen-4-one.
What is the SMILES notation for 8-[2-[3-(5-ethyl-2-piperazin-1-yl-1H-pyrrol-3-yl)phenyl]ethyl]-5,7-dihydroxy-2-(4-hydroxyphenyl)-6-methoxychromen-4-one?
The canonical SMILES for 8-[2-[3-(5-ethyl-2-piperazin-1-yl-1H-pyrrol-3-yl)phenyl]ethyl]-5,7-dihydroxy-2-(4-hydroxyphenyl)-6-methoxychromen-4-one is CCc1cc(-c2cccc(CCc3c(O)c(OC)c(O)c4c(=O)cc(-c5ccc(O)cc5)oc34)c2)c(N2CCNCC2)[nH]1.
What is the InChIKey of 8-[2-[3-(5-ethyl-2-piperazin-1-yl-1H-pyrrol-3-yl)phenyl]ethyl]-5,7-dihydroxy-2-(4-hydroxyphenyl)-6-methoxychromen-4-one?
The InChIKey is PVKBANLFPUEWCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35N3O6/c1-3-23-18-26(34(36-23)37-15-13-35-14-16-37)22-6-4-5-20(17-22)7-12-25-30(40)33(42-2)31(41)29-27(39)19-28(43-32(25)29)21-8-10-24(38)11-9-21/h4-6,8-11,17-19,35-36,38,40-41H,3,7,12-16H2,1-2H3.
What are the key properties of 8-[2-[3-(5-ethyl-2-piperazin-1-yl-1H-pyrrol-3-yl)phenyl]ethyl]-5,7-dihydroxy-2-(4-hydroxyphenyl)-6-methoxychromen-4-one?
8-[2-[3-(5-ethyl-2-piperazin-1-yl-1H-pyrrol-3-yl)phenyl]ethyl]-5,7-dihydroxy-2-(4-hydroxyphenyl)-6-methoxychromen-4-one has a molecular weight of 581.67 g/mol, XLogP of 5.34, 8 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-[3-(5-ethyl-2-piperazin-1-yl-1H-pyrrol-3-yl)phenyl]ethyl]-5,7-dihydroxy-2-(4-hydroxyphenyl)-6-methoxychromen-4-one is sourced from PubChem (CID 163157879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).