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

C48H53N3O8 — CID 163136752

IUPAC8-[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
SMILESCCc1cc(-c2cccc(CCc3c(OCCCO)c(OC)c(OCCC(O)C=Cc4ccccc4)c4c(=O)cc(-c5ccc(O)cc5)oc34)c2)c(N2CCNCC2)[nH]1
InChIInChI=1S/C48H53N3O8/c1-3-36-30-40(48(50-36)51-24-22-49-23-25-51)35-12-7-11-33(29-35)14-20-39-44-43(41(55)31-42(59-44)34-15-18-37(53)19-16-34)46(47(56-2)45(39)57-27-8-26-52)58-28-21-38(54)17-13-32-9-5-4-6-10-32/h4-7,9-13,15-19,29-31,38,49-50,52-54H,3,8,14,20-28H2,1-2H3
InChIKeyIFQXPUJVFRKKCJ-UHFFFAOYSA-N
MW799.97 g/mol
LogP7.53
Rot. Bonds18

About 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

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 (PubChem CID 163136752) has the molecular formula C48H53N3O8 and a molecular weight of 799.97 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name8-[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
PubChem CID163136752
Molecular FormulaC48H53N3O8
Molecular Weight799.97 g/mol
Exact Mass799.38
IUPAC Name8-[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
SMILESCCc1cc(-c2cccc(CCc3c(OCCCO)c(OC)c(OCCC(O)C=Cc4ccccc4)c4c(=O)cc(-c5ccc(O)cc5)oc34)c2)c(N2CCNCC2)[nH]1
InChIInChI=1S/C48H53N3O8/c1-3-36-30-40(48(50-36)51-24-22-49-23-25-51)35-12-7-11-33(29-35)14-20-39-44-43(41(55)31-42(59-44)34-15-18-37(53)19-16-34)46(47(56-2)45(39)57-27-8-26-52)58-28-21-38(54)17-13-32-9-5-4-6-10-32/h4-7,9-13,15-19,29-31,38,49-50,52-54H,3,8,14,20-28H2,1-2H3
InChIKeyIFQXPUJVFRKKCJ-UHFFFAOYSA-N
XLogP7.53
TPSA149.65 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds18
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500799.97
LogP ≤ 57.53
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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-2-piperazin-1-yl-1H-pyrrol-3-yl)phenyl]ethyl]-5,7-dihydroxy-2-(4-hydroxyphenyl)-6-methoxychromen-4-one
CID 163157879
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
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
7-hydroxy-2-(4-hydroxyphenyl)-5-(3-hydroxy-5-phenylpent-4-enoxy)-6-methoxy-8-[2-[3-[5-(1-methylcyclopentyl)-2-piperazin-1-yl-1H-pyrrol-3-yl]phenyl]ethyl]-2,3-dihydrochromen-4-one
CID 163154051
CID 163152371
CID 163152371
7-hydroxy-2-(4-hydroxyphenyl)-5-(3-hydroxypropoxy)-6-methoxy-8-(2-phenylethyl)chromen-4-one
CID 162965681
2-[(1S,14R,21S,22S)-29-ethyl-14-(hydroxymethyl)-5-(4-hydroxyphenyl)-9-[(E,3R)-3-hydroxy-5-phenylpent-4-enoxy]-10-methoxy-7-oxospiro[4,12-dioxa-23,26,28-triazaoctacyclo[20.15.2.216,19.132,36.02,11.03,8.021,26.027,31]dotetraconta-2(11),3(8),5,9,16,18,27(31),29,32,34,36(40),41-dodecaen-38-yne-20,1'-cyclohexane]-17-yl]guanidine
CID 163118174
8-[2-[3-(5-ethyl-1H-pyrrol-3-yl)phenyl]ethyl]-7-hydroxy-2-(4-hydroxyphenyl)-5-[(E,3R)-3-hydroxy-5-phenylpent-4-enoxy]-6-methoxy-2,3-dihydrochromen-4-one
CID 163169151
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
8-[2-[3-(5-ethyl-1H-pyrrol-3-yl)phenyl]ethyl]-2-(4-hydroxyphenyl)-5-(3-hydroxypropoxy)-6-methoxy-7-(2-phenylethoxy)-2,3-dihydrochromen-4-one
CID 163180128
methyl (3R)-3-[3-methoxy-2-(2-phenylethoxy)phenyl]-3-(5,6,7-trihydroxy-4-oxo-2-phenylchromen-8-yl)propanoate
CID 98885126

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCc1cc(-c2cccc(CCc3c(OCCCO)c(OC)c(OCCC(O)C=Cc4ccccc4)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]-2-(4-hydroxyphenyl)-5-(3-hydroxy-5-phenylpent-4-enoxy)-7-(3-hydroxypropoxy)-6-methoxychromen-4-one?
The InChIKey is IFQXPUJVFRKKCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H53N3O8/c1-3-36-30-40(48(50-36)51-24-22-49-23-25-51)35-12-7-11-33(29-35)14-20-39-44-43(41(55)31-42(59-44)34-15-18-37(53)19-16-34)46(47(56-2)45(39)57-27-8-26-52)58-28-21-38(54)17-13-32-9-5-4-6-10-32/h4-7,9-13,15-19,29-31,38,49-50,52-54H,3,8,14,20-28H2,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 799.97 g/mol, XLogP of 7.53, 18 rotatable bonds, 5 hydrogen bond donors, and 10 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]-2-(4-hydroxyphenyl)-5-(3-hydroxy-5-phenylpent-4-enoxy)-7-(3-hydroxypropoxy)-6-methoxychromen-4-one is sourced from PubChem (CID 163136752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).