diethyl (4R,5R)-2-[4-[4-[6-(2-chloroprop-2-enoyloxy)hexyl]phenyl]phenyl]-1,3-dioxolane-4,5-dicarboxylate

C30H35ClO8 — CID 54128673

IUPACdiethyl (4R,5R)-2-[4-[4-[6-(2-chloroprop-2-enoyloxy)hexyl]phenyl]phenyl]-1,3-dioxolane-4,5-dicarboxylate
SMILESC=C(Cl)C(=O)OCCCCCCc1ccc(-c2ccc(C3O[C@@H](C(=O)OCC)[C@H](C(=O)OCC)O3)cc2)cc1
InChIInChI=1S/C30H35ClO8/c1-4-35-28(33)25-26(29(34)36-5-2)39-30(38-25)24-17-15-23(16-18-24)22-13-11-21(12-14-22)10-8-6-7-9-19-37-27(32)20(3)31/h11-18,25-26,30H,3-10,19H2,1-2H3/t25-,26-/m1/s1
InChIKeyNSTJVKKSRBLDDK-CLJLJLNGSA-N
MW559.06 g/mol
LogP5.66
Rot. Bonds14

About diethyl (4R,5R)-2-[4-[4-[6-(2-chloroprop-2-enoyloxy)hexyl]phenyl]phenyl]-1,3-dioxolane-4,5-dicarboxylate

diethyl (4R,5R)-2-[4-[4-[6-(2-chloroprop-2-enoyloxy)hexyl]phenyl]phenyl]-1,3-dioxolane-4,5-dicarboxylate (PubChem CID 54128673) has the molecular formula C30H35ClO8 and a molecular weight of 559.06 g/mol. Its IUPAC name is diethyl (4R,5R)-2-[4-[4-[6-(2-chloroprop-2-enoyloxy)hexyl]phenyl]phenyl]-1,3-dioxolane-4,5-dicarboxylate.

Molecular Properties

Compound Namediethyl (4R,5R)-2-[4-[4-[6-(2-chloroprop-2-enoyloxy)hexyl]phenyl]phenyl]-1,3-dioxolane-4,5-dicarboxylate
PubChem CID54128673
Molecular FormulaC30H35ClO8
Molecular Weight559.06 g/mol
Exact Mass558.20
IUPAC Namediethyl (4R,5R)-2-[4-[4-[6-(2-chloroprop-2-enoyloxy)hexyl]phenyl]phenyl]-1,3-dioxolane-4,5-dicarboxylate
SMILESC=C(Cl)C(=O)OCCCCCCc1ccc(-c2ccc(C3O[C@@H](C(=O)OCC)[C@H](C(=O)OCC)O3)cc2)cc1
InChIInChI=1S/C30H35ClO8/c1-4-35-28(33)25-26(29(34)36-5-2)39-30(38-25)24-17-15-23(16-18-24)22-13-11-21(12-14-22)10-8-6-7-9-19-37-27(32)20(3)31/h11-18,25-26,30H,3-10,19H2,1-2H3/t25-,26-/m1/s1
InChIKeyNSTJVKKSRBLDDK-CLJLJLNGSA-N
XLogP5.66
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.06
LogP ≤ 55.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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'}

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Related Compounds

dibutyl (4R,5R)-2-[4-[4-(6-prop-2-enoyloxyhexoxy)phenyl]phenyl]-1,3-dioxolane-4,5-dicarboxylate
CID 54496998
6-[4-(4-methylphenyl)phenyl]hexyl propanoate
CID 101128316
ethyl (2R,4R,5R)-2,5-bis(4-chlorophenyl)-1,3-dioxolane-4-carboxylate
CID 23239564
tetradecyl 2-chloroprop-2-enoate
CID 54118378
hexyl 4-(4-heptylphenyl)benzoate
CID 70501068
2-[4-[5-(6-prop-2-enoyloxyhexyl)pyrimidin-2-yl]phenyl]-1,3-dioxolane-4,5-dicarboxylic acid
CID 23295486
4-[5-(2-methylprop-2-enoyloxy)pentyl]benzoic acid
CID 155394997
ethyl 4-(4-heptylphenyl)benzoate
CID 146004855
butyl 2-(4-nonylphenoxy)prop-2-enoate
CID 175544092
3-[4-(4-ethenoxyphenyl)phenyl]propyl 2-methylprop-2-enoate
CID 142602377
dimethyl (1R,2S,3R,4S)-3,4-bis[4-[4-(2-methylpropanoyloxy)butyl]phenyl]cyclobutane-1,2-dicarboxylate
CID 170690730
4-phenylbutyl 2-methylprop-2-enoate
CID 22507477

Frequently Asked Questions

What is the IUPAC name of diethyl (4R,5R)-2-[4-[4-[6-(2-chloroprop-2-enoyloxy)hexyl]phenyl]phenyl]-1,3-dioxolane-4,5-dicarboxylate?
The IUPAC name of diethyl (4R,5R)-2-[4-[4-[6-(2-chloroprop-2-enoyloxy)hexyl]phenyl]phenyl]-1,3-dioxolane-4,5-dicarboxylate (CID 54128673) is diethyl (4R,5R)-2-[4-[4-[6-(2-chloroprop-2-enoyloxy)hexyl]phenyl]phenyl]-1,3-dioxolane-4,5-dicarboxylate.
What is the SMILES notation for diethyl (4R,5R)-2-[4-[4-[6-(2-chloroprop-2-enoyloxy)hexyl]phenyl]phenyl]-1,3-dioxolane-4,5-dicarboxylate?
The canonical SMILES for diethyl (4R,5R)-2-[4-[4-[6-(2-chloroprop-2-enoyloxy)hexyl]phenyl]phenyl]-1,3-dioxolane-4,5-dicarboxylate is C=C(Cl)C(=O)OCCCCCCc1ccc(-c2ccc(C3O[C@@H](C(=O)OCC)[C@H](C(=O)OCC)O3)cc2)cc1.
What is the InChIKey of diethyl (4R,5R)-2-[4-[4-[6-(2-chloroprop-2-enoyloxy)hexyl]phenyl]phenyl]-1,3-dioxolane-4,5-dicarboxylate?
The InChIKey is NSTJVKKSRBLDDK-CLJLJLNGSA-N. The full InChI is InChI=1S/C30H35ClO8/c1-4-35-28(33)25-26(29(34)36-5-2)39-30(38-25)24-17-15-23(16-18-24)22-13-11-21(12-14-22)10-8-6-7-9-19-37-27(32)20(3)31/h11-18,25-26,30H,3-10,19H2,1-2H3/t25-,26-/m1/s1.
What are the key properties of diethyl (4R,5R)-2-[4-[4-[6-(2-chloroprop-2-enoyloxy)hexyl]phenyl]phenyl]-1,3-dioxolane-4,5-dicarboxylate?
diethyl (4R,5R)-2-[4-[4-[6-(2-chloroprop-2-enoyloxy)hexyl]phenyl]phenyl]-1,3-dioxolane-4,5-dicarboxylate has a molecular weight of 559.06 g/mol, XLogP of 5.66, 14 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (4R,5R)-2-[4-[4-[6-(2-chloroprop-2-enoyloxy)hexyl]phenyl]phenyl]-1,3-dioxolane-4,5-dicarboxylate is sourced from PubChem (CID 54128673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).