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

C41H47N3O7 — CID 163171178

IUPAC7-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
SMILESCOc1c(O)c(CCc2cccc(-c3cc(C4(C)CCCC4)[nH]c3N3CCNCC3)c2)c2oc(-c3ccc(O)cc3)cc(=O)c2c1OCCCO
InChIInChI=1S/C41H47N3O7/c1-41(15-3-4-16-41)34-24-31(40(43-34)44-19-17-42-18-20-44)28-8-5-7-26(23-28)9-14-30-36(48)39(49-2)38(50-22-6-21-45)35-32(47)25-33(51-37(30)35)27-10-12-29(46)13-11-27/h5,7-8,10-13,23-25,42-43,45-46,48H,3-4,6,9,14-22H2,1-2H3
InChIKeyVLBPNEPIHFQLIU-UHFFFAOYSA-N
MW693.84 g/mol
LogP6.66
Rot. Bonds12

About 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

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 (PubChem CID 163171178) has the molecular formula C41H47N3O7 and a molecular weight of 693.84 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name7-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
PubChem CID163171178
Molecular FormulaC41H47N3O7
Molecular Weight693.84 g/mol
Exact Mass693.34
IUPAC Name7-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
SMILESCOc1c(O)c(CCc2cccc(-c3cc(C4(C)CCCC4)[nH]c3N3CCNCC3)c2)c2oc(-c3ccc(O)cc3)cc(=O)c2c1OCCCO
InChIInChI=1S/C41H47N3O7/c1-41(15-3-4-16-41)34-24-31(40(43-34)44-19-17-42-18-20-44)28-8-5-7-26(23-28)9-14-30-36(48)39(49-2)38(50-22-6-21-45)35-32(47)25-33(51-37(30)35)27-10-12-29(46)13-11-27/h5,7-8,10-13,23-25,42-43,45-46,48H,3-4,6,9,14-22H2,1-2H3
InChIKeyVLBPNEPIHFQLIU-UHFFFAOYSA-N
XLogP6.66
TPSA140.42 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500693.84
LogP ≤ 56.66
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1c(O)c(CCc2cccc(-c3cc(C4(C)CCCC4)[nH]c3N3CCNCC3)c2)c2oc(-c3ccc(O)cc3)cc(=O)c2c1OCCCO.
What is the InChIKey of 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?
The InChIKey is VLBPNEPIHFQLIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H47N3O7/c1-41(15-3-4-16-41)34-24-31(40(43-34)44-19-17-42-18-20-44)28-8-5-7-26(23-28)9-14-30-36(48)39(49-2)38(50-22-6-21-45)35-32(47)25-33(51-37(30)35)27-10-12-29(46)13-11-27/h5,7-8,10-13,23-25,42-43,45-46,48H,3-4,6,9,14-22H2,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 693.84 g/mol, XLogP of 6.66, 12 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 163171178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).