[4-[3-[2,5-dihydroxy-4-methyl-1-[4-[3-(4-propoxyphenyl)prop-2-enoyloxy]phenyl]pyrrol-3-yl]-2,5-dihydroxy-4-methylpyrrol-1-yl]phenyl] 4-[8-[(3-ethyloxetan-3-yl)methoxy]octoxy]benzoate

C55H62N2O12 — CID 90687976

IUPAC[4-[3-[2,5-dihydroxy-4-methyl-1-[4-[3-(4-propoxyphenyl)prop-2-enoyloxy]phenyl]pyrrol-3-yl]-2,5-dihydroxy-4-methylpyrrol-1-yl]phenyl] 4-[8-[(3-ethyloxetan-3-yl)methoxy]octoxy]benzoate
SMILESCCCOc1ccc(C=CC(=O)Oc2ccc(-n3c(O)c(C)c(-c4c(C)c(O)n(-c5ccc(OC(=O)c6ccc(OCCCCCCCCOCC7(CC)COC7)cc6)cc5)c4O)c3O)cc2)cc1
InChIInChI=1S/C55H62N2O12/c1-5-31-66-43-22-13-39(14-23-43)15-30-47(58)68-45-26-18-41(19-27-45)56-50(59)37(3)48(52(56)61)49-38(4)51(60)57(53(49)62)42-20-28-46(29-21-42)69-54(63)40-16-24-44(25-17-40)67-33-12-10-8-7-9-11-32-64-34-55(6-2)35-65-36-55/h13-30,59-62H,5-12,31-36H2,1-4H3
InChIKeyDYRYEZPCZMPRND-UHFFFAOYSA-N
MW943.10 g/mol
LogP11.16
Rot. Bonds24

About [4-[3-[2,5-dihydroxy-4-methyl-1-[4-[3-(4-propoxyphenyl)prop-2-enoyloxy]phenyl]pyrrol-3-yl]-2,5-dihydroxy-4-methylpyrrol-1-yl]phenyl] 4-[8-[(3-ethyloxetan-3-yl)methoxy]octoxy]benzoate

[4-[3-[2,5-dihydroxy-4-methyl-1-[4-[3-(4-propoxyphenyl)prop-2-enoyloxy]phenyl]pyrrol-3-yl]-2,5-dihydroxy-4-methylpyrrol-1-yl]phenyl] 4-[8-[(3-ethyloxetan-3-yl)methoxy]octoxy]benzoate (PubChem CID 90687976) has the molecular formula C55H62N2O12 and a molecular weight of 943.10 g/mol. Its IUPAC name is [4-[3-[2,5-dihydroxy-4-methyl-1-[4-[3-(4-propoxyphenyl)prop-2-enoyloxy]phenyl]pyrrol-3-yl]-2,5-dihydroxy-4-methylpyrrol-1-yl]phenyl] 4-[8-[(3-ethyloxetan-3-yl)methoxy]octoxy]benzoate.

Molecular Properties

Compound Name[4-[3-[2,5-dihydroxy-4-methyl-1-[4-[3-(4-propoxyphenyl)prop-2-enoyloxy]phenyl]pyrrol-3-yl]-2,5-dihydroxy-4-methylpyrrol-1-yl]phenyl] 4-[8-[(3-ethyloxetan-3-yl)methoxy]octoxy]benzoate
PubChem CID90687976
Molecular FormulaC55H62N2O12
Molecular Weight943.10 g/mol
Exact Mass942.43
IUPAC Name[4-[3-[2,5-dihydroxy-4-methyl-1-[4-[3-(4-propoxyphenyl)prop-2-enoyloxy]phenyl]pyrrol-3-yl]-2,5-dihydroxy-4-methylpyrrol-1-yl]phenyl] 4-[8-[(3-ethyloxetan-3-yl)methoxy]octoxy]benzoate
SMILESCCCOc1ccc(C=CC(=O)Oc2ccc(-n3c(O)c(C)c(-c4c(C)c(O)n(-c5ccc(OC(=O)c6ccc(OCCCCCCCCOCC7(CC)COC7)cc6)cc5)c4O)c3O)cc2)cc1
InChIInChI=1S/C55H62N2O12/c1-5-31-66-43-22-13-39(14-23-43)15-30-47(58)68-45-26-18-41(19-27-45)56-50(59)37(3)48(52(56)61)49-38(4)51(60)57(53(49)62)42-20-28-46(29-21-42)69-54(63)40-16-24-44(25-17-40)67-33-12-10-8-7-9-11-32-64-34-55(6-2)35-65-36-55/h13-30,59-62H,5-12,31-36H2,1-4H3
InChIKeyDYRYEZPCZMPRND-UHFFFAOYSA-N
XLogP11.16
TPSA180.30 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds24
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500943.10
LogP ≤ 511.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[3-[2,5-dihydroxy-4-methyl-1-[4-[3-(4-propoxyphenyl)prop-2-enoyloxy]phenyl]pyrrol-3-yl]-2,5-dihydroxy-4-methylpyrrol-1-yl]phenyl] 4-[8-[(3-ethyloxetan-3-yl)methoxy]octoxy]benzoate?
The IUPAC name of [4-[3-[2,5-dihydroxy-4-methyl-1-[4-[3-(4-propoxyphenyl)prop-2-enoyloxy]phenyl]pyrrol-3-yl]-2,5-dihydroxy-4-methylpyrrol-1-yl]phenyl] 4-[8-[(3-ethyloxetan-3-yl)methoxy]octoxy]benzoate (CID 90687976) is [4-[3-[2,5-dihydroxy-4-methyl-1-[4-[3-(4-propoxyphenyl)prop-2-enoyloxy]phenyl]pyrrol-3-yl]-2,5-dihydroxy-4-methylpyrrol-1-yl]phenyl] 4-[8-[(3-ethyloxetan-3-yl)methoxy]octoxy]benzoate.
What is the SMILES notation for [4-[3-[2,5-dihydroxy-4-methyl-1-[4-[3-(4-propoxyphenyl)prop-2-enoyloxy]phenyl]pyrrol-3-yl]-2,5-dihydroxy-4-methylpyrrol-1-yl]phenyl] 4-[8-[(3-ethyloxetan-3-yl)methoxy]octoxy]benzoate?
The canonical SMILES for [4-[3-[2,5-dihydroxy-4-methyl-1-[4-[3-(4-propoxyphenyl)prop-2-enoyloxy]phenyl]pyrrol-3-yl]-2,5-dihydroxy-4-methylpyrrol-1-yl]phenyl] 4-[8-[(3-ethyloxetan-3-yl)methoxy]octoxy]benzoate is CCCOc1ccc(C=CC(=O)Oc2ccc(-n3c(O)c(C)c(-c4c(C)c(O)n(-c5ccc(OC(=O)c6ccc(OCCCCCCCCOCC7(CC)COC7)cc6)cc5)c4O)c3O)cc2)cc1.
What is the InChIKey of [4-[3-[2,5-dihydroxy-4-methyl-1-[4-[3-(4-propoxyphenyl)prop-2-enoyloxy]phenyl]pyrrol-3-yl]-2,5-dihydroxy-4-methylpyrrol-1-yl]phenyl] 4-[8-[(3-ethyloxetan-3-yl)methoxy]octoxy]benzoate?
The InChIKey is DYRYEZPCZMPRND-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H62N2O12/c1-5-31-66-43-22-13-39(14-23-43)15-30-47(58)68-45-26-18-41(19-27-45)56-50(59)37(3)48(52(56)61)49-38(4)51(60)57(53(49)62)42-20-28-46(29-21-42)69-54(63)40-16-24-44(25-17-40)67-33-12-10-8-7-9-11-32-64-34-55(6-2)35-65-36-55/h13-30,59-62H,5-12,31-36H2,1-4H3.
What are the key properties of [4-[3-[2,5-dihydroxy-4-methyl-1-[4-[3-(4-propoxyphenyl)prop-2-enoyloxy]phenyl]pyrrol-3-yl]-2,5-dihydroxy-4-methylpyrrol-1-yl]phenyl] 4-[8-[(3-ethyloxetan-3-yl)methoxy]octoxy]benzoate?
[4-[3-[2,5-dihydroxy-4-methyl-1-[4-[3-(4-propoxyphenyl)prop-2-enoyloxy]phenyl]pyrrol-3-yl]-2,5-dihydroxy-4-methylpyrrol-1-yl]phenyl] 4-[8-[(3-ethyloxetan-3-yl)methoxy]octoxy]benzoate has a molecular weight of 943.10 g/mol, XLogP of 11.16, 24 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-[2,5-dihydroxy-4-methyl-1-[4-[3-(4-propoxyphenyl)prop-2-enoyloxy]phenyl]pyrrol-3-yl]-2,5-dihydroxy-4-methylpyrrol-1-yl]phenyl] 4-[8-[(3-ethyloxetan-3-yl)methoxy]octoxy]benzoate is sourced from PubChem (CID 90687976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).