[4-[(E)-3-[4-[1-[1-[4-[(E)-3-[4-(3,4-difluorobenzoyl)oxyphenyl]prop-2-enoyl]oxyphenyl]-4-methyl-2,5-dioxopyrrolidin-3-yl]propan-2-yl]cyclohexa-1,5-dien-1-yl]oxy-3-oxoprop-1-enyl]phenyl] 3,4-difluorobenzoate

C52H39F4NO10 — CID 58894380

IUPAC[4-[(E)-3-[4-[1-[1-[4-[(E)-3-[4-(3,4-difluorobenzoyl)oxyphenyl]prop-2-enoyl]oxyphenyl]-4-methyl-2,5-dioxopyrrolidin-3-yl]propan-2-yl]cyclohexa-1,5-dien-1-yl]oxy-3-oxoprop-1-enyl]phenyl] 3,4-difluorobenzoate
SMILESCC(CC1C(=O)N(c2ccc(OC(=O)/C=C/c3ccc(OC(=O)c4ccc(F)c(F)c4)cc3)cc2)C(=O)C1C)C1C=CC(OC(=O)/C=C/c2ccc(OC(=O)c3ccc(F)c(F)c3)cc2)=CC1
InChIInChI=1S/C52H39F4NO10/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/h3-9,11-26,28-31,34,42H,10,27H2,1-2H3/b25-7+,26-8+
InChIKeyGLDVQZJEWLZQON-CFMYDQSQSA-N
MW913.87 g/mol
LogP10.17
Rot. Bonds14

About [4-[(E)-3-[4-[1-[1-[4-[(E)-3-[4-(3,4-difluorobenzoyl)oxyphenyl]prop-2-enoyl]oxyphenyl]-4-methyl-2,5-dioxopyrrolidin-3-yl]propan-2-yl]cyclohexa-1,5-dien-1-yl]oxy-3-oxoprop-1-enyl]phenyl] 3,4-difluorobenzoate

[4-[(E)-3-[4-[1-[1-[4-[(E)-3-[4-(3,4-difluorobenzoyl)oxyphenyl]prop-2-enoyl]oxyphenyl]-4-methyl-2,5-dioxopyrrolidin-3-yl]propan-2-yl]cyclohexa-1,5-dien-1-yl]oxy-3-oxoprop-1-enyl]phenyl] 3,4-difluorobenzoate (PubChem CID 58894380) has the molecular formula C52H39F4NO10 and a molecular weight of 913.87 g/mol. Its IUPAC name is [4-[(E)-3-[4-[1-[1-[4-[(E)-3-[4-(3,4-difluorobenzoyl)oxyphenyl]prop-2-enoyl]oxyphenyl]-4-methyl-2,5-dioxopyrrolidin-3-yl]propan-2-yl]cyclohexa-1,5-dien-1-yl]oxy-3-oxoprop-1-enyl]phenyl] 3,4-difluorobenzoate.

Molecular Properties

Compound Name[4-[(E)-3-[4-[1-[1-[4-[(E)-3-[4-(3,4-difluorobenzoyl)oxyphenyl]prop-2-enoyl]oxyphenyl]-4-methyl-2,5-dioxopyrrolidin-3-yl]propan-2-yl]cyclohexa-1,5-dien-1-yl]oxy-3-oxoprop-1-enyl]phenyl] 3,4-difluorobenzoate
PubChem CID58894380
Molecular FormulaC52H39F4NO10
Molecular Weight913.87 g/mol
Exact Mass913.25
IUPAC Name[4-[(E)-3-[4-[1-[1-[4-[(E)-3-[4-(3,4-difluorobenzoyl)oxyphenyl]prop-2-enoyl]oxyphenyl]-4-methyl-2,5-dioxopyrrolidin-3-yl]propan-2-yl]cyclohexa-1,5-dien-1-yl]oxy-3-oxoprop-1-enyl]phenyl] 3,4-difluorobenzoate
SMILESCC(CC1C(=O)N(c2ccc(OC(=O)/C=C/c3ccc(OC(=O)c4ccc(F)c(F)c4)cc3)cc2)C(=O)C1C)C1C=CC(OC(=O)/C=C/c2ccc(OC(=O)c3ccc(F)c(F)c3)cc2)=CC1
InChIInChI=1S/C52H39F4NO10/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/h3-9,11-26,28-31,34,42H,10,27H2,1-2H3/b25-7+,26-8+
InChIKeyGLDVQZJEWLZQON-CFMYDQSQSA-N
XLogP10.17
TPSA142.58 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500913.87
LogP ≤ 510.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [4-[(E)-3-[4-[1-[1-[4-[(E)-3-[4-(3,4-difluorobenzoyl)oxyphenyl]prop-2-enoyl]oxyphenyl]-4-methyl-2,5-dioxopyrrolidin-3-yl]propan-2-yl]cyclohexa-1,5-dien-1-yl]oxy-3-oxoprop-1-enyl]phenyl] 3,4-difluorobenzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[(E)-3-[4-[1-[1-[4-[(E)-3-[4-(3,4-difluorobenzoyl)oxyphenyl]prop-2-enoyl]oxyphenyl]-4-methyl-2,5-dioxopyrrolidin-3-yl]propan-2-yl]cyclohexa-1,5-dien-1-yl]oxy-3-oxoprop-1-enyl]phenyl] 3,4-difluorobenzoate?
The IUPAC name of [4-[(E)-3-[4-[1-[1-[4-[(E)-3-[4-(3,4-difluorobenzoyl)oxyphenyl]prop-2-enoyl]oxyphenyl]-4-methyl-2,5-dioxopyrrolidin-3-yl]propan-2-yl]cyclohexa-1,5-dien-1-yl]oxy-3-oxoprop-1-enyl]phenyl] 3,4-difluorobenzoate (CID 58894380) is [4-[(E)-3-[4-[1-[1-[4-[(E)-3-[4-(3,4-difluorobenzoyl)oxyphenyl]prop-2-enoyl]oxyphenyl]-4-methyl-2,5-dioxopyrrolidin-3-yl]propan-2-yl]cyclohexa-1,5-dien-1-yl]oxy-3-oxoprop-1-enyl]phenyl] 3,4-difluorobenzoate.
What is the SMILES notation for [4-[(E)-3-[4-[1-[1-[4-[(E)-3-[4-(3,4-difluorobenzoyl)oxyphenyl]prop-2-enoyl]oxyphenyl]-4-methyl-2,5-dioxopyrrolidin-3-yl]propan-2-yl]cyclohexa-1,5-dien-1-yl]oxy-3-oxoprop-1-enyl]phenyl] 3,4-difluorobenzoate?
The canonical SMILES for [4-[(E)-3-[4-[1-[1-[4-[(E)-3-[4-(3,4-difluorobenzoyl)oxyphenyl]prop-2-enoyl]oxyphenyl]-4-methyl-2,5-dioxopyrrolidin-3-yl]propan-2-yl]cyclohexa-1,5-dien-1-yl]oxy-3-oxoprop-1-enyl]phenyl] 3,4-difluorobenzoate is CC(CC1C(=O)N(c2ccc(OC(=O)/C=C/c3ccc(OC(=O)c4ccc(F)c(F)c4)cc3)cc2)C(=O)C1C)C1C=CC(OC(=O)/C=C/c2ccc(OC(=O)c3ccc(F)c(F)c3)cc2)=CC1.
What is the InChIKey of [4-[(E)-3-[4-[1-[1-[4-[(E)-3-[4-(3,4-difluorobenzoyl)oxyphenyl]prop-2-enoyl]oxyphenyl]-4-methyl-2,5-dioxopyrrolidin-3-yl]propan-2-yl]cyclohexa-1,5-dien-1-yl]oxy-3-oxoprop-1-enyl]phenyl] 3,4-difluorobenzoate?
The InChIKey is GLDVQZJEWLZQON-CFMYDQSQSA-N. The full InChI is InChI=1S/C52H39F4NO10/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/h3-9,11-26,28-31,34,42H,10,27H2,1-2H3/b25-7+,26-8+.
What are the key properties of [4-[(E)-3-[4-[1-[1-[4-[(E)-3-[4-(3,4-difluorobenzoyl)oxyphenyl]prop-2-enoyl]oxyphenyl]-4-methyl-2,5-dioxopyrrolidin-3-yl]propan-2-yl]cyclohexa-1,5-dien-1-yl]oxy-3-oxoprop-1-enyl]phenyl] 3,4-difluorobenzoate?
[4-[(E)-3-[4-[1-[1-[4-[(E)-3-[4-(3,4-difluorobenzoyl)oxyphenyl]prop-2-enoyl]oxyphenyl]-4-methyl-2,5-dioxopyrrolidin-3-yl]propan-2-yl]cyclohexa-1,5-dien-1-yl]oxy-3-oxoprop-1-enyl]phenyl] 3,4-difluorobenzoate has a molecular weight of 913.87 g/mol, XLogP of 10.17, 14 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-3-[4-[1-[1-[4-[(E)-3-[4-(3,4-difluorobenzoyl)oxyphenyl]prop-2-enoyl]oxyphenyl]-4-methyl-2,5-dioxopyrrolidin-3-yl]propan-2-yl]cyclohexa-1,5-dien-1-yl]oxy-3-oxoprop-1-enyl]phenyl] 3,4-difluorobenzoate is sourced from PubChem (CID 58894380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).