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

C44H53N3O8 — CID 163162639

IUPAC2-(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
SMILESCOc1c(OCCCO)c(CCc2cccc(-c3cc(C4(C)CCCC4)[nH]c3N3CCNCC3)c2)c2oc(-c3ccc(O)cc3)cc(=O)c2c1OCCCO
InChIInChI=1S/C44H53N3O8/c1-44(16-3-4-17-44)37-27-34(43(46-37)47-20-18-45-19-21-47)31-9-5-8-29(26-31)10-15-33-39-38(35(51)28-36(55-39)30-11-13-32(50)14-12-30)41(54-25-7-23-49)42(52-2)40(33)53-24-6-22-48/h5,8-9,11-14,26-28,45-46,48-50H,3-4,6-7,10,15-25H2,1-2H3
InChIKeyRNJCKXBKLLJJTE-UHFFFAOYSA-N
MW751.92 g/mol
LogP6.72
Rot. Bonds16

About 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

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 (PubChem CID 163162639) has the molecular formula C44H53N3O8 and a molecular weight of 751.92 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-(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
PubChem CID163162639
Molecular FormulaC44H53N3O8
Molecular Weight751.92 g/mol
Exact Mass751.38
IUPAC Name2-(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
SMILESCOc1c(OCCCO)c(CCc2cccc(-c3cc(C4(C)CCCC4)[nH]c3N3CCNCC3)c2)c2oc(-c3ccc(O)cc3)cc(=O)c2c1OCCCO
InChIInChI=1S/C44H53N3O8/c1-44(16-3-4-17-44)37-27-34(43(46-37)47-20-18-45-19-21-47)31-9-5-8-29(26-31)10-15-33-39-38(35(51)28-36(55-39)30-11-13-32(50)14-12-30)41(54-25-7-23-49)42(52-2)40(33)53-24-6-22-48/h5,8-9,11-14,26-28,45-46,48-50H,3-4,6-7,10,15-25H2,1-2H3
InChIKeyRNJCKXBKLLJJTE-UHFFFAOYSA-N
XLogP6.72
TPSA149.65 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500751.92
LogP ≤ 56.72
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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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
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-phenylethyl)chromen-4-one
CID 162965681
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
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
CID 163152371
CID 163152371
6,8-bis[(3,3-dimethylpiperidin-1-yl)methyl]-5,7-dihydroxy-2-phenylchromen-4-one
CID 3570113
methyl (3R)-3-[3-methoxy-2-(2-phenylethoxy)phenyl]-3-(5,6,7-trihydroxy-4-oxo-2-phenylchromen-8-yl)propanoate
CID 98885126
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
5,7-dihydroxy-2-[4-(5-hydroxypentyl)phenyl]-8-methoxychromen-4-one
CID 164597629
2-(4-hydroxyphenyl)-8-methoxychromen-4-one
CID 11687621

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1c(OCCCO)c(CCc2cccc(-c3cc(C4(C)CCCC4)[nH]c3N3CCNCC3)c2)c2oc(-c3ccc(O)cc3)cc(=O)c2c1OCCCO.
What is the InChIKey of 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?
The InChIKey is RNJCKXBKLLJJTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H53N3O8/c1-44(16-3-4-17-44)37-27-34(43(46-37)47-20-18-45-19-21-47)31-9-5-8-29(26-31)10-15-33-39-38(35(51)28-36(55-39)30-11-13-32(50)14-12-30)41(54-25-7-23-49)42(52-2)40(33)53-24-6-22-48/h5,8-9,11-14,26-28,45-46,48-50H,3-4,6-7,10,15-25H2,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 751.92 g/mol, XLogP of 6.72, 16 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 163162639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).