[4-[3-[4-[1-[1-[4-[3-[4-(3,4-difluorobenzoyl)oxyphenyl]prop-2-enoyloxy]phenyl]-2,5-dihydroxy-4-methylpyrrol-3-yl]propan-2-yl]phenoxy]-3-oxoprop-1-enyl]phenyl] 3,4-difluorobenzoate

C52H37F4NO10 — CID 91275919

IUPAC[4-[3-[4-[1-[1-[4-[3-[4-(3,4-difluorobenzoyl)oxyphenyl]prop-2-enoyloxy]phenyl]-2,5-dihydroxy-4-methylpyrrol-3-yl]propan-2-yl]phenoxy]-3-oxoprop-1-enyl]phenyl] 3,4-difluorobenzoate
SMILESCc1c(CC(C)c2ccc(OC(=O)C=Cc3ccc(OC(=O)c4ccc(F)c(F)c4)cc3)cc2)c(O)n(-c2ccc(OC(=O)C=Cc3ccc(OC(=O)c4ccc(F)c(F)c4)cc3)cc2)c1O
InChIInChI=1S/C52H37F4NO10/c1-30(34-9-19-38(20-10-34)64-47(58)25-7-32-3-15-40(16-4-32)66-51(62)35-11-23-43(53)45(55)28-35)27-42-31(2)49(60)57(50(42)61)37-13-21-39(22-14-37)65-48(59)26-8-33-5-17-41(18-6-33)67-52(63)36-12-24-44(54)46(56)29-36/h3-26,28-30,60-61H,27H2,1-2H3
InChIKeyQCGTWJSMQWPAPX-UHFFFAOYSA-N
MW911.86 g/mol
LogP10.78
Rot. Bonds14

About [4-[3-[4-[1-[1-[4-[3-[4-(3,4-difluorobenzoyl)oxyphenyl]prop-2-enoyloxy]phenyl]-2,5-dihydroxy-4-methylpyrrol-3-yl]propan-2-yl]phenoxy]-3-oxoprop-1-enyl]phenyl] 3,4-difluorobenzoate

[4-[3-[4-[1-[1-[4-[3-[4-(3,4-difluorobenzoyl)oxyphenyl]prop-2-enoyloxy]phenyl]-2,5-dihydroxy-4-methylpyrrol-3-yl]propan-2-yl]phenoxy]-3-oxoprop-1-enyl]phenyl] 3,4-difluorobenzoate (PubChem CID 91275919) has the molecular formula C52H37F4NO10 and a molecular weight of 911.86 g/mol. Its IUPAC name is [4-[3-[4-[1-[1-[4-[3-[4-(3,4-difluorobenzoyl)oxyphenyl]prop-2-enoyloxy]phenyl]-2,5-dihydroxy-4-methylpyrrol-3-yl]propan-2-yl]phenoxy]-3-oxoprop-1-enyl]phenyl] 3,4-difluorobenzoate.

Molecular Properties

Compound Name[4-[3-[4-[1-[1-[4-[3-[4-(3,4-difluorobenzoyl)oxyphenyl]prop-2-enoyloxy]phenyl]-2,5-dihydroxy-4-methylpyrrol-3-yl]propan-2-yl]phenoxy]-3-oxoprop-1-enyl]phenyl] 3,4-difluorobenzoate
PubChem CID91275919
Molecular FormulaC52H37F4NO10
Molecular Weight911.86 g/mol
Exact Mass911.24
IUPAC Name[4-[3-[4-[1-[1-[4-[3-[4-(3,4-difluorobenzoyl)oxyphenyl]prop-2-enoyloxy]phenyl]-2,5-dihydroxy-4-methylpyrrol-3-yl]propan-2-yl]phenoxy]-3-oxoprop-1-enyl]phenyl] 3,4-difluorobenzoate
SMILESCc1c(CC(C)c2ccc(OC(=O)C=Cc3ccc(OC(=O)c4ccc(F)c(F)c4)cc3)cc2)c(O)n(-c2ccc(OC(=O)C=Cc3ccc(OC(=O)c4ccc(F)c(F)c4)cc3)cc2)c1O
InChIInChI=1S/C52H37F4NO10/c1-30(34-9-19-38(20-10-34)64-47(58)25-7-32-3-15-40(16-4-32)66-51(62)35-11-23-43(53)45(55)28-35)27-42-31(2)49(60)57(50(42)61)37-13-21-39(22-14-37)65-48(59)26-8-33-5-17-41(18-6-33)67-52(63)36-12-24-44(54)46(56)29-36/h3-26,28-30,60-61H,27H2,1-2H3
InChIKeyQCGTWJSMQWPAPX-UHFFFAOYSA-N
XLogP10.78
TPSA150.59 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500911.86
LogP ≤ 510.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze [4-[3-[4-[1-[1-[4-[3-[4-(3,4-difluorobenzoyl)oxyphenyl]prop-2-enoyloxy]phenyl]-2,5-dihydroxy-4-methylpyrrol-3-yl]propan-2-yl]phenoxy]-3-oxoprop-1-enyl]phenyl] 3,4-difluorobenzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[3-[4-[1-[1-[4-[3-[4-(3,4-difluorobenzoyl)oxyphenyl]prop-2-enoyloxy]phenyl]-2,5-dihydroxy-4-methylpyrrol-3-yl]propan-2-yl]phenoxy]-3-oxoprop-1-enyl]phenyl] 3,4-difluorobenzoate?
The IUPAC name of [4-[3-[4-[1-[1-[4-[3-[4-(3,4-difluorobenzoyl)oxyphenyl]prop-2-enoyloxy]phenyl]-2,5-dihydroxy-4-methylpyrrol-3-yl]propan-2-yl]phenoxy]-3-oxoprop-1-enyl]phenyl] 3,4-difluorobenzoate (CID 91275919) is [4-[3-[4-[1-[1-[4-[3-[4-(3,4-difluorobenzoyl)oxyphenyl]prop-2-enoyloxy]phenyl]-2,5-dihydroxy-4-methylpyrrol-3-yl]propan-2-yl]phenoxy]-3-oxoprop-1-enyl]phenyl] 3,4-difluorobenzoate.
What is the SMILES notation for [4-[3-[4-[1-[1-[4-[3-[4-(3,4-difluorobenzoyl)oxyphenyl]prop-2-enoyloxy]phenyl]-2,5-dihydroxy-4-methylpyrrol-3-yl]propan-2-yl]phenoxy]-3-oxoprop-1-enyl]phenyl] 3,4-difluorobenzoate?
The canonical SMILES for [4-[3-[4-[1-[1-[4-[3-[4-(3,4-difluorobenzoyl)oxyphenyl]prop-2-enoyloxy]phenyl]-2,5-dihydroxy-4-methylpyrrol-3-yl]propan-2-yl]phenoxy]-3-oxoprop-1-enyl]phenyl] 3,4-difluorobenzoate is Cc1c(CC(C)c2ccc(OC(=O)C=Cc3ccc(OC(=O)c4ccc(F)c(F)c4)cc3)cc2)c(O)n(-c2ccc(OC(=O)C=Cc3ccc(OC(=O)c4ccc(F)c(F)c4)cc3)cc2)c1O.
What is the InChIKey of [4-[3-[4-[1-[1-[4-[3-[4-(3,4-difluorobenzoyl)oxyphenyl]prop-2-enoyloxy]phenyl]-2,5-dihydroxy-4-methylpyrrol-3-yl]propan-2-yl]phenoxy]-3-oxoprop-1-enyl]phenyl] 3,4-difluorobenzoate?
The InChIKey is QCGTWJSMQWPAPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H37F4NO10/c1-30(34-9-19-38(20-10-34)64-47(58)25-7-32-3-15-40(16-4-32)66-51(62)35-11-23-43(53)45(55)28-35)27-42-31(2)49(60)57(50(42)61)37-13-21-39(22-14-37)65-48(59)26-8-33-5-17-41(18-6-33)67-52(63)36-12-24-44(54)46(56)29-36/h3-26,28-30,60-61H,27H2,1-2H3.
What are the key properties of [4-[3-[4-[1-[1-[4-[3-[4-(3,4-difluorobenzoyl)oxyphenyl]prop-2-enoyloxy]phenyl]-2,5-dihydroxy-4-methylpyrrol-3-yl]propan-2-yl]phenoxy]-3-oxoprop-1-enyl]phenyl] 3,4-difluorobenzoate?
[4-[3-[4-[1-[1-[4-[3-[4-(3,4-difluorobenzoyl)oxyphenyl]prop-2-enoyloxy]phenyl]-2,5-dihydroxy-4-methylpyrrol-3-yl]propan-2-yl]phenoxy]-3-oxoprop-1-enyl]phenyl] 3,4-difluorobenzoate has a molecular weight of 911.86 g/mol, XLogP of 10.78, 14 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-[4-[1-[1-[4-[3-[4-(3,4-difluorobenzoyl)oxyphenyl]prop-2-enoyloxy]phenyl]-2,5-dihydroxy-4-methylpyrrol-3-yl]propan-2-yl]phenoxy]-3-oxoprop-1-enyl]phenyl] 3,4-difluorobenzoate is sourced from PubChem (CID 91275919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).