[4-[4-[3,4-bis(oxirane-2-carbonyloxymethyl)benzoyl]oxy-3-fluorophenyl]phenyl]methyl oxirane-2-carboxylate

C31H25FO11 — CID 134529064

IUPAC[4-[4-[3,4-bis(oxirane-2-carbonyloxymethyl)benzoyl]oxy-3-fluorophenyl]phenyl]methyl oxirane-2-carboxylate
SMILESO=C(Oc1ccc(-c2ccc(COC(=O)C3CO3)cc2)cc1F)c1ccc(COC(=O)C2CO2)c(COC(=O)C2CO2)c1
InChIInChI=1S/C31H25FO11/c32-23-10-19(18-3-1-17(2-4-18)11-40-29(34)25-14-37-25)7-8-24(23)43-28(33)20-5-6-21(12-41-30(35)26-15-38-26)22(9-20)13-42-31(36)27-16-39-27/h1-10,25-27H,11-16H2
InChIKeyRFPXJQBLJCQTMT-UHFFFAOYSA-N
MW592.53 g/mol
LogP3.04
Rot. Bonds12

About [4-[4-[3,4-bis(oxirane-2-carbonyloxymethyl)benzoyl]oxy-3-fluorophenyl]phenyl]methyl oxirane-2-carboxylate

[4-[4-[3,4-bis(oxirane-2-carbonyloxymethyl)benzoyl]oxy-3-fluorophenyl]phenyl]methyl oxirane-2-carboxylate (PubChem CID 134529064) has the molecular formula C31H25FO11 and a molecular weight of 592.53 g/mol. Its IUPAC name is [4-[4-[3,4-bis(oxirane-2-carbonyloxymethyl)benzoyl]oxy-3-fluorophenyl]phenyl]methyl oxirane-2-carboxylate.

Molecular Properties

Compound Name[4-[4-[3,4-bis(oxirane-2-carbonyloxymethyl)benzoyl]oxy-3-fluorophenyl]phenyl]methyl oxirane-2-carboxylate
PubChem CID134529064
Molecular FormulaC31H25FO11
Molecular Weight592.53 g/mol
Exact Mass592.14
IUPAC Name[4-[4-[3,4-bis(oxirane-2-carbonyloxymethyl)benzoyl]oxy-3-fluorophenyl]phenyl]methyl oxirane-2-carboxylate
SMILESO=C(Oc1ccc(-c2ccc(COC(=O)C3CO3)cc2)cc1F)c1ccc(COC(=O)C2CO2)c(COC(=O)C2CO2)c1
InChIInChI=1S/C31H25FO11/c32-23-10-19(18-3-1-17(2-4-18)11-40-29(34)25-14-37-25)7-8-24(23)43-28(33)20-5-6-21(12-41-30(35)26-15-38-26)22(9-20)13-42-31(36)27-16-39-27/h1-10,25-27H,11-16H2
InChIKeyRFPXJQBLJCQTMT-UHFFFAOYSA-N
XLogP3.04
TPSA142.79 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.53
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze [4-[4-[3,4-bis(oxirane-2-carbonyloxymethyl)benzoyl]oxy-3-fluorophenyl]phenyl]methyl oxirane-2-carboxylate with MolForge

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

Launch Full Analysis

Related Compounds

[2-methyl-4-[4-(prop-2-enoyloxymethyl)phenyl]phenyl] 3,4-bis(prop-2-enoyloxymethyl)benzoate
CID 145309471
[4-[2,3-dicyano-4-(oxirane-2-carbonyloxymethoxy)phenoxy]carbonylphenyl]methyl oxirane-2-carboxylate
CID 22976487
[4-[4-[3-[3,4-bis(2-methylprop-2-enoyloxymethyl)phenyl]propanoyloxy]-3-fluorophenyl]phenyl]methyl 2-methylprop-2-enoate
CID 134529053
[2-fluoro-4-(oxiran-2-ylmethyl)phenyl] 4-[2-fluoro-4-(oxiran-2-ylmethyl)phenyl]benzoate
CID 59791037
[2-fluoro-4-(4-fluorophenyl)phenyl] 4-methoxybenzoate
CID 89057008
[4-(4-but-3-ynylphenyl)-2-fluorophenyl] 4-methylbenzoate
CID 20663280
[2,3-difluoro-4-(4-propylphenyl)phenyl] 4-[3-fluoro-4-(oxiran-2-yl)phenyl]benzoate
CID 88953481
benzyl (4S)-2-(3-fluoro-4-phenylmethoxyphenyl)-4,5-dihydro-1,3-oxazole-4-carboxylate
CID 46201338
(2-fluoro-4-nonylphenyl) 4-(3-fluoro-4-heptoxyphenyl)benzoate
CID 57225673
(2-fluoro-4-pentylphenyl) 4-(3-fluoro-4-hexoxyphenyl)benzoate
CID 57135080
(4-ethyl-2-fluorophenyl) 4-(3-fluoro-4-nonoxyphenyl)benzoate;(2-fluoro-4-propylphenyl) 4-(3-fluoro-4-nonoxyphenyl)benzoate
CID 88595180
[2-fluoro-4-(4-fluorophenyl)phenyl] 4-(2-methylprop-2-enoyloxymethoxy)benzoate
CID 59360270

Frequently Asked Questions

What is the IUPAC name of [4-[4-[3,4-bis(oxirane-2-carbonyloxymethyl)benzoyl]oxy-3-fluorophenyl]phenyl]methyl oxirane-2-carboxylate?
The IUPAC name of [4-[4-[3,4-bis(oxirane-2-carbonyloxymethyl)benzoyl]oxy-3-fluorophenyl]phenyl]methyl oxirane-2-carboxylate (CID 134529064) is [4-[4-[3,4-bis(oxirane-2-carbonyloxymethyl)benzoyl]oxy-3-fluorophenyl]phenyl]methyl oxirane-2-carboxylate.
What is the SMILES notation for [4-[4-[3,4-bis(oxirane-2-carbonyloxymethyl)benzoyl]oxy-3-fluorophenyl]phenyl]methyl oxirane-2-carboxylate?
The canonical SMILES for [4-[4-[3,4-bis(oxirane-2-carbonyloxymethyl)benzoyl]oxy-3-fluorophenyl]phenyl]methyl oxirane-2-carboxylate is O=C(Oc1ccc(-c2ccc(COC(=O)C3CO3)cc2)cc1F)c1ccc(COC(=O)C2CO2)c(COC(=O)C2CO2)c1.
What is the InChIKey of [4-[4-[3,4-bis(oxirane-2-carbonyloxymethyl)benzoyl]oxy-3-fluorophenyl]phenyl]methyl oxirane-2-carboxylate?
The InChIKey is RFPXJQBLJCQTMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25FO11/c32-23-10-19(18-3-1-17(2-4-18)11-40-29(34)25-14-37-25)7-8-24(23)43-28(33)20-5-6-21(12-41-30(35)26-15-38-26)22(9-20)13-42-31(36)27-16-39-27/h1-10,25-27H,11-16H2.
What are the key properties of [4-[4-[3,4-bis(oxirane-2-carbonyloxymethyl)benzoyl]oxy-3-fluorophenyl]phenyl]methyl oxirane-2-carboxylate?
[4-[4-[3,4-bis(oxirane-2-carbonyloxymethyl)benzoyl]oxy-3-fluorophenyl]phenyl]methyl oxirane-2-carboxylate has a molecular weight of 592.53 g/mol, XLogP of 3.04, 12 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[3,4-bis(oxirane-2-carbonyloxymethyl)benzoyl]oxy-3-fluorophenyl]phenyl]methyl oxirane-2-carboxylate is sourced from PubChem (CID 134529064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).