[2-fluoro-4-[4-[3-fluoro-4-[2-fluoro-4-(prop-2-enoyloxymethoxy)benzoyl]oxyphenyl]-3-methylphenyl]phenyl] 2-fluoro-4-(prop-2-enoyloxymethoxy)benzoate

C41H28F4O10 — CID 118027462

IUPAC[2-fluoro-4-[4-[3-fluoro-4-[2-fluoro-4-(prop-2-enoyloxymethoxy)benzoyl]oxyphenyl]-3-methylphenyl]phenyl] 2-fluoro-4-(prop-2-enoyloxymethoxy)benzoate
SMILESC=CC(=O)OCOc1ccc(C(=O)Oc2ccc(-c3ccc(-c4ccc(OC(=O)c5ccc(OCOC(=O)C=C)cc5F)c(F)c4)c(C)c3)cc2F)c(F)c1
InChIInChI=1S/C41H28F4O10/c1-4-38(46)52-21-50-27-9-12-30(32(42)19-27)40(48)54-36-14-7-25(17-34(36)44)24-6-11-29(23(3)16-24)26-8-15-37(35(45)18-26)55-41(49)31-13-10-28(20-33(31)43)51-22-53-39(47)5-2/h4-20H,1-2,21-22H2,3H3
InChIKeyZUJHNJTTXLLYLZ-UHFFFAOYSA-N
MW756.66 g/mol
LogP8.45
Rot. Bonds14

About [2-fluoro-4-[4-[3-fluoro-4-[2-fluoro-4-(prop-2-enoyloxymethoxy)benzoyl]oxyphenyl]-3-methylphenyl]phenyl] 2-fluoro-4-(prop-2-enoyloxymethoxy)benzoate

[2-fluoro-4-[4-[3-fluoro-4-[2-fluoro-4-(prop-2-enoyloxymethoxy)benzoyl]oxyphenyl]-3-methylphenyl]phenyl] 2-fluoro-4-(prop-2-enoyloxymethoxy)benzoate (PubChem CID 118027462) has the molecular formula C41H28F4O10 and a molecular weight of 756.66 g/mol. Its IUPAC name is [2-fluoro-4-[4-[3-fluoro-4-[2-fluoro-4-(prop-2-enoyloxymethoxy)benzoyl]oxyphenyl]-3-methylphenyl]phenyl] 2-fluoro-4-(prop-2-enoyloxymethoxy)benzoate.

Molecular Properties

Compound Name[2-fluoro-4-[4-[3-fluoro-4-[2-fluoro-4-(prop-2-enoyloxymethoxy)benzoyl]oxyphenyl]-3-methylphenyl]phenyl] 2-fluoro-4-(prop-2-enoyloxymethoxy)benzoate
PubChem CID118027462
Molecular FormulaC41H28F4O10
Molecular Weight756.66 g/mol
Exact Mass756.16
IUPAC Name[2-fluoro-4-[4-[3-fluoro-4-[2-fluoro-4-(prop-2-enoyloxymethoxy)benzoyl]oxyphenyl]-3-methylphenyl]phenyl] 2-fluoro-4-(prop-2-enoyloxymethoxy)benzoate
SMILESC=CC(=O)OCOc1ccc(C(=O)Oc2ccc(-c3ccc(-c4ccc(OC(=O)c5ccc(OCOC(=O)C=C)cc5F)c(F)c4)c(C)c3)cc2F)c(F)c1
InChIInChI=1S/C41H28F4O10/c1-4-38(46)52-21-50-27-9-12-30(32(42)19-27)40(48)54-36-14-7-25(17-34(36)44)24-6-11-29(23(3)16-24)26-8-15-37(35(45)18-26)55-41(49)31-13-10-28(20-33(31)43)51-22-53-39(47)5-2/h4-20H,1-2,21-22H2,3H3
InChIKeyZUJHNJTTXLLYLZ-UHFFFAOYSA-N
XLogP8.45
TPSA123.66 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500756.66
LogP ≤ 58.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[4-(3-fluoro-4-prop-2-enoyloxyphenyl)phenyl] prop-2-enoate
CID 67892187
[4-[4-[3-fluoro-4-(2-methylprop-2-enoyloxy)phenyl]-3-methylphenyl]-3-methylphenyl] 2-methylprop-2-enoate
CID 168727535
(2,4-dimethylphenyl) 4-(prop-2-enoyloxymethoxy)benzoate
CID 126651896
6-[4-[3-methyl-4-[4-(6-prop-2-enoyloxyhexoxy)phenyl]phenyl]phenoxy]hexyl prop-2-enoate
CID 59459924
(4-methoxyphenyl) 2-methyl-4-[4-(prop-2-enoyloxymethoxycarbonyl)phenyl]benzoate
CID 59222159
[2,3-difluoro-4-[6-(2-methylprop-2-enoyloxymethoxy)naphthalen-2-yl]phenyl] 4-(prop-2-enoyloxymethyl)benzoate
CID 58471450
[7-[2-fluoro-4-(prop-2-enoyloxymethoxy)benzoyl]oxy-9,9-dimethylfluoren-2-yl] 2-fluoro-4-(prop-2-enoyloxymethoxy)benzoate;[4-[4-(2-fluoroprop-2-enoyloxymethoxy)benzoyl]oxy-3-methylphenyl] 4-(2-fluoroprop-2-enoyloxymethoxy)benzoate;methane;[3-methyl-4-[4-(2-methylprop-2-enoyloxymethoxy)benzoyl]oxyphenyl] 4-(2-methylprop-2-enoyloxymethoxy)benzoate;[9-methyl-7-[4-(prop-2-enoyloxymethoxy)benzoyl]oxy-9H-fluoren-2-yl] 4-(prop-2-enoyloxymethoxy)benzoate;[3-methyl-4-[4-(prop-2-enoyloxymethoxy)benzoyl]oxyphenyl] 4-(prop-2-enoyloxymethoxy)benzoate;[3-methyl-4-[4-(prop-2-enoyloxymethoxycarbonyloxy)benzoyl]oxyphenyl] 4-(prop-2-enoyloxymethoxycarbonyloxy)benzoate
CID 157323542
[2-methyl-4-[3-methyl-4,5-bis(prop-2-enoyloxymethoxy)phenyl]phenoxy]methyl prop-2-enoate
CID 159139880
[4-(2-methylprop-2-enoyloxymethoxy)phenyl] 2-fluoro-4-(2-methylprop-2-enoyloxymethoxy)benzoate
CID 158166257
2-[4-(3-fluoro-4-prop-2-enoyloxyphenyl)-2-(2-prop-2-enoyloxyethoxy)phenoxy]ethyl prop-2-enoate
CID 90146916
[4-(3-fluoro-4-methoxyphenyl)phenyl] prop-2-enoate
CID 126551737
[4-[4-(3-fluoro-4-methoxyphenyl)phenyl]phenyl] prop-2-enoate
CID 135163056

Frequently Asked Questions

What is the IUPAC name of [2-fluoro-4-[4-[3-fluoro-4-[2-fluoro-4-(prop-2-enoyloxymethoxy)benzoyl]oxyphenyl]-3-methylphenyl]phenyl] 2-fluoro-4-(prop-2-enoyloxymethoxy)benzoate?
The IUPAC name of [2-fluoro-4-[4-[3-fluoro-4-[2-fluoro-4-(prop-2-enoyloxymethoxy)benzoyl]oxyphenyl]-3-methylphenyl]phenyl] 2-fluoro-4-(prop-2-enoyloxymethoxy)benzoate (CID 118027462) is [2-fluoro-4-[4-[3-fluoro-4-[2-fluoro-4-(prop-2-enoyloxymethoxy)benzoyl]oxyphenyl]-3-methylphenyl]phenyl] 2-fluoro-4-(prop-2-enoyloxymethoxy)benzoate.
What is the SMILES notation for [2-fluoro-4-[4-[3-fluoro-4-[2-fluoro-4-(prop-2-enoyloxymethoxy)benzoyl]oxyphenyl]-3-methylphenyl]phenyl] 2-fluoro-4-(prop-2-enoyloxymethoxy)benzoate?
The canonical SMILES for [2-fluoro-4-[4-[3-fluoro-4-[2-fluoro-4-(prop-2-enoyloxymethoxy)benzoyl]oxyphenyl]-3-methylphenyl]phenyl] 2-fluoro-4-(prop-2-enoyloxymethoxy)benzoate is C=CC(=O)OCOc1ccc(C(=O)Oc2ccc(-c3ccc(-c4ccc(OC(=O)c5ccc(OCOC(=O)C=C)cc5F)c(F)c4)c(C)c3)cc2F)c(F)c1.
What is the InChIKey of [2-fluoro-4-[4-[3-fluoro-4-[2-fluoro-4-(prop-2-enoyloxymethoxy)benzoyl]oxyphenyl]-3-methylphenyl]phenyl] 2-fluoro-4-(prop-2-enoyloxymethoxy)benzoate?
The InChIKey is ZUJHNJTTXLLYLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H28F4O10/c1-4-38(46)52-21-50-27-9-12-30(32(42)19-27)40(48)54-36-14-7-25(17-34(36)44)24-6-11-29(23(3)16-24)26-8-15-37(35(45)18-26)55-41(49)31-13-10-28(20-33(31)43)51-22-53-39(47)5-2/h4-20H,1-2,21-22H2,3H3.
What are the key properties of [2-fluoro-4-[4-[3-fluoro-4-[2-fluoro-4-(prop-2-enoyloxymethoxy)benzoyl]oxyphenyl]-3-methylphenyl]phenyl] 2-fluoro-4-(prop-2-enoyloxymethoxy)benzoate?
[2-fluoro-4-[4-[3-fluoro-4-[2-fluoro-4-(prop-2-enoyloxymethoxy)benzoyl]oxyphenyl]-3-methylphenyl]phenyl] 2-fluoro-4-(prop-2-enoyloxymethoxy)benzoate has a molecular weight of 756.66 g/mol, XLogP of 8.45, 14 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2-fluoro-4-[4-[3-fluoro-4-[2-fluoro-4-(prop-2-enoyloxymethoxy)benzoyl]oxyphenyl]-3-methylphenyl]phenyl] 2-fluoro-4-(prop-2-enoyloxymethoxy)benzoate is sourced from PubChem (CID 118027462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).