[4-[3-fluoro-4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxy-3-[2-nonoxy-5-[4-[4-nonoxy-3-[3-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxybenzoyl]oxyphenyl]phenyl]phenoxy]carbonylphenyl] 3-fluoro-4-(6-prop-2-enoyloxyhexoxy)benzoate

C98H110F2O21 — CID 21363128

IUPAC[4-[3-fluoro-4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxy-3-[2-nonoxy-5-[4-[4-nonoxy-3-[3-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxybenzoyl]oxyphenyl]phenyl]phenoxy]carbonylphenyl] 3-fluoro-4-(6-prop-2-enoyloxyhexoxy)benzoate
SMILESC=CC(=O)OCCCCCCOc1ccc(C(=O)Oc2cccc(C(=O)Oc3cc(-c4ccc(-c5ccc(OCCCCCCCCC)c(OC(=O)c6cc(OC(=O)c7ccc(OCCCCCCOC(=O)C=C)c(F)c7)ccc6OC(=O)c6ccc(OCCCCCCOC(=O)C=C)c(F)c6)c5)cc4)ccc3OCCCCCCCCC)c2)cc1
InChIInChI=1S/C98H110F2O21/c1-6-11-13-15-17-19-28-59-112-87-53-44-73(67-89(87)120-96(106)75-36-35-37-79(64-75)117-94(104)72-42-48-78(49-43-72)109-56-27-21-24-32-61-114-91(101)8-3)70-38-40-71(41-39-70)74-45-54-88(113-60-29-20-18-16-14-12-7-2)90(68-74)121-98(108)81-69-80(118-95(105)76-46-51-85(82(99)65-76)110-57-30-22-25-33-62-115-92(102)9-4)50-55-84(81)119-97(107)77-47-52-86(83(100)66-77)111-58-31-23-26-34-63-116-93(103)10-5/h8-10,35-55,64-69H,3-7,11-34,56-63H2,1-2H3
InChIKeyQFPIIBGHCQCLMK-UHFFFAOYSA-N
MW1661.93 g/mol
LogP22.66
Rot. Bonds57

About [4-[3-fluoro-4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxy-3-[2-nonoxy-5-[4-[4-nonoxy-3-[3-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxybenzoyl]oxyphenyl]phenyl]phenoxy]carbonylphenyl] 3-fluoro-4-(6-prop-2-enoyloxyhexoxy)benzoate

[4-[3-fluoro-4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxy-3-[2-nonoxy-5-[4-[4-nonoxy-3-[3-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxybenzoyl]oxyphenyl]phenyl]phenoxy]carbonylphenyl] 3-fluoro-4-(6-prop-2-enoyloxyhexoxy)benzoate (PubChem CID 21363128) has the molecular formula C98H110F2O21 and a molecular weight of 1661.93 g/mol. Its IUPAC name is [4-[3-fluoro-4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxy-3-[2-nonoxy-5-[4-[4-nonoxy-3-[3-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxybenzoyl]oxyphenyl]phenyl]phenoxy]carbonylphenyl] 3-fluoro-4-(6-prop-2-enoyloxyhexoxy)benzoate.

Molecular Properties

Compound Name[4-[3-fluoro-4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxy-3-[2-nonoxy-5-[4-[4-nonoxy-3-[3-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxybenzoyl]oxyphenyl]phenyl]phenoxy]carbonylphenyl] 3-fluoro-4-(6-prop-2-enoyloxyhexoxy)benzoate
PubChem CID21363128
Molecular FormulaC98H110F2O21
Molecular Weight1661.93 g/mol
Exact Mass1660.75
IUPAC Name[4-[3-fluoro-4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxy-3-[2-nonoxy-5-[4-[4-nonoxy-3-[3-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxybenzoyl]oxyphenyl]phenyl]phenoxy]carbonylphenyl] 3-fluoro-4-(6-prop-2-enoyloxyhexoxy)benzoate
SMILESC=CC(=O)OCCCCCCOc1ccc(C(=O)Oc2cccc(C(=O)Oc3cc(-c4ccc(-c5ccc(OCCCCCCCCC)c(OC(=O)c6cc(OC(=O)c7ccc(OCCCCCCOC(=O)C=C)c(F)c7)ccc6OC(=O)c6ccc(OCCCCCCOC(=O)C=C)c(F)c6)c5)cc4)ccc3OCCCCCCCCC)c2)cc1
InChIInChI=1S/C98H110F2O21/c1-6-11-13-15-17-19-28-59-112-87-53-44-73(67-89(87)120-96(106)75-36-35-37-79(64-75)117-94(104)72-42-48-78(49-43-72)109-56-27-21-24-32-61-114-91(101)8-3)70-38-40-71(41-39-70)74-45-54-88(113-60-29-20-18-16-14-12-7-2)90(68-74)121-98(108)81-69-80(118-95(105)76-46-51-85(82(99)65-76)110-57-30-22-25-33-62-115-92(102)9-4)50-55-84(81)119-97(107)77-47-52-86(83(100)66-77)111-58-31-23-26-34-63-116-93(103)10-5/h8-10,35-55,64-69H,3-7,11-34,56-63H2,1-2H3
InChIKeyQFPIIBGHCQCLMK-UHFFFAOYSA-N
XLogP22.66
TPSA256.55 Ų
H-Bond Donors
H-Bond Acceptors21
Rotatable Bonds57
Heavy Atoms121
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001661.93
LogP ≤ 522.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [4-[3-fluoro-4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxy-3-[2-nonoxy-5-[4-[4-nonoxy-3-[3-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxybenzoyl]oxyphenyl]phenyl]phenoxy]carbonylphenyl] 3-fluoro-4-(6-prop-2-enoyloxyhexoxy)benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [4-[3-fluoro-4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxy-3-[2-nonoxy-5-[4-[4-nonoxy-3-[3-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxybenzoyl]oxyphenyl]phenyl]phenoxy]carbonylphenyl] 3-fluoro-4-(6-prop-2-enoyloxyhexoxy)benzoate?
The IUPAC name of [4-[3-fluoro-4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxy-3-[2-nonoxy-5-[4-[4-nonoxy-3-[3-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxybenzoyl]oxyphenyl]phenyl]phenoxy]carbonylphenyl] 3-fluoro-4-(6-prop-2-enoyloxyhexoxy)benzoate (CID 21363128) is [4-[3-fluoro-4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxy-3-[2-nonoxy-5-[4-[4-nonoxy-3-[3-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxybenzoyl]oxyphenyl]phenyl]phenoxy]carbonylphenyl] 3-fluoro-4-(6-prop-2-enoyloxyhexoxy)benzoate.
What is the SMILES notation for [4-[3-fluoro-4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxy-3-[2-nonoxy-5-[4-[4-nonoxy-3-[3-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxybenzoyl]oxyphenyl]phenyl]phenoxy]carbonylphenyl] 3-fluoro-4-(6-prop-2-enoyloxyhexoxy)benzoate?
The canonical SMILES for [4-[3-fluoro-4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxy-3-[2-nonoxy-5-[4-[4-nonoxy-3-[3-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxybenzoyl]oxyphenyl]phenyl]phenoxy]carbonylphenyl] 3-fluoro-4-(6-prop-2-enoyloxyhexoxy)benzoate is C=CC(=O)OCCCCCCOc1ccc(C(=O)Oc2cccc(C(=O)Oc3cc(-c4ccc(-c5ccc(OCCCCCCCCC)c(OC(=O)c6cc(OC(=O)c7ccc(OCCCCCCOC(=O)C=C)c(F)c7)ccc6OC(=O)c6ccc(OCCCCCCOC(=O)C=C)c(F)c6)c5)cc4)ccc3OCCCCCCCCC)c2)cc1.
What is the InChIKey of [4-[3-fluoro-4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxy-3-[2-nonoxy-5-[4-[4-nonoxy-3-[3-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxybenzoyl]oxyphenyl]phenyl]phenoxy]carbonylphenyl] 3-fluoro-4-(6-prop-2-enoyloxyhexoxy)benzoate?
The InChIKey is QFPIIBGHCQCLMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C98H110F2O21/c1-6-11-13-15-17-19-28-59-112-87-53-44-73(67-89(87)120-96(106)75-36-35-37-79(64-75)117-94(104)72-42-48-78(49-43-72)109-56-27-21-24-32-61-114-91(101)8-3)70-38-40-71(41-39-70)74-45-54-88(113-60-29-20-18-16-14-12-7-2)90(68-74)121-98(108)81-69-80(118-95(105)76-46-51-85(82(99)65-76)110-57-30-22-25-33-62-115-92(102)9-4)50-55-84(81)119-97(107)77-47-52-86(83(100)66-77)111-58-31-23-26-34-63-116-93(103)10-5/h8-10,35-55,64-69H,3-7,11-34,56-63H2,1-2H3.
What are the key properties of [4-[3-fluoro-4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxy-3-[2-nonoxy-5-[4-[4-nonoxy-3-[3-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxybenzoyl]oxyphenyl]phenyl]phenoxy]carbonylphenyl] 3-fluoro-4-(6-prop-2-enoyloxyhexoxy)benzoate?
[4-[3-fluoro-4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxy-3-[2-nonoxy-5-[4-[4-nonoxy-3-[3-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxybenzoyl]oxyphenyl]phenyl]phenoxy]carbonylphenyl] 3-fluoro-4-(6-prop-2-enoyloxyhexoxy)benzoate has a molecular weight of 1661.93 g/mol, XLogP of 22.66, 57 rotatable bonds, 0 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-fluoro-4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxy-3-[2-nonoxy-5-[4-[4-nonoxy-3-[3-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxybenzoyl]oxyphenyl]phenyl]phenoxy]carbonylphenyl] 3-fluoro-4-(6-prop-2-enoyloxyhexoxy)benzoate is sourced from PubChem (CID 21363128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).