1-O-[4-(cyclopropylmethoxycarbonyl)phenyl] 4-O-[4-(oxiran-2-ylmethoxycarbonyl)phenyl] benzene-1,4-dicarboxylate

C29H24O9 — CID 161259283

IUPAC1-O-[4-(cyclopropylmethoxycarbonyl)phenyl] 4-O-[4-(oxiran-2-ylmethoxycarbonyl)phenyl] benzene-1,4-dicarboxylate
SMILESO=C(OCC1CC1)c1ccc(OC(=O)c2ccc(C(=O)Oc3ccc(C(=O)OCC4CO4)cc3)cc2)cc1
InChIInChI=1S/C29H24O9/c30-26(35-15-18-1-2-18)19-7-11-23(12-8-19)37-28(32)21-3-5-22(6-4-21)29(33)38-24-13-9-20(10-14-24)27(31)36-17-25-16-34-25/h3-14,18,25H,1-2,15-17H2
InChIKeyGUTMWPVNJCYHGP-UHFFFAOYSA-N
MW516.50 g/mol
LogP4.25
Rot. Bonds10

About 1-O-[4-(cyclopropylmethoxycarbonyl)phenyl] 4-O-[4-(oxiran-2-ylmethoxycarbonyl)phenyl] benzene-1,4-dicarboxylate

1-O-[4-(cyclopropylmethoxycarbonyl)phenyl] 4-O-[4-(oxiran-2-ylmethoxycarbonyl)phenyl] benzene-1,4-dicarboxylate (PubChem CID 161259283) has the molecular formula C29H24O9 and a molecular weight of 516.50 g/mol. Its IUPAC name is 1-O-[4-(cyclopropylmethoxycarbonyl)phenyl] 4-O-[4-(oxiran-2-ylmethoxycarbonyl)phenyl] benzene-1,4-dicarboxylate.

Molecular Properties

Compound Name1-O-[4-(cyclopropylmethoxycarbonyl)phenyl] 4-O-[4-(oxiran-2-ylmethoxycarbonyl)phenyl] benzene-1,4-dicarboxylate
PubChem CID161259283
Molecular FormulaC29H24O9
Molecular Weight516.50 g/mol
Exact Mass516.14
IUPAC Name1-O-[4-(cyclopropylmethoxycarbonyl)phenyl] 4-O-[4-(oxiran-2-ylmethoxycarbonyl)phenyl] benzene-1,4-dicarboxylate
SMILESO=C(OCC1CC1)c1ccc(OC(=O)c2ccc(C(=O)Oc3ccc(C(=O)OCC4CO4)cc3)cc2)cc1
InChIInChI=1S/C29H24O9/c30-26(35-15-18-1-2-18)19-7-11-23(12-8-19)37-28(32)21-3-5-22(6-4-21)29(33)38-24-13-9-20(10-14-24)27(31)36-17-25-16-34-25/h3-14,18,25H,1-2,15-17H2
InChIKeyGUTMWPVNJCYHGP-UHFFFAOYSA-N
XLogP4.25
TPSA117.73 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.50
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 1-O-[4-(cyclopropylmethoxycarbonyl)phenyl] 4-O-[4-(oxiran-2-ylmethoxycarbonyl)phenyl] benzene-1,4-dicarboxylate with MolForge

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Related Compounds

1-O-(cyclopropylmethyl) 4-O-(oxiran-2-ylmethyl) benzene-1,4-dicarboxylate
CID 165037317
cyclopropylmethyl 4-(oxiran-2-ylmethoxy)benzoate
CID 159138590
oxiran-2-ylmethyl 4-[4-(oxiran-2-ylmethoxycarbonyl)phenoxy]benzoate
CID 56615855
bis[4-(oxiran-2-ylmethoxy)phenyl] benzene-1,4-dicarboxylate
CID 101169143
1-O-(cyclopropylmethyl) 3-O-(oxiran-2-ylmethyl) benzene-1,3-dicarboxylate
CID 165037318
oxiran-2-ylmethyl 4-[tris[4-(oxiran-2-ylmethoxycarbonyl)phenoxy]methoxy]benzoate
CID 162487974
[4-(oxolan-2-ylmethoxycarbonyl)phenyl] 4-phenylbenzoate
CID 17201510
[(2R,5S)-5-(benzoyloxymethyl)-1,4-dioxan-2-yl]methyl benzoate
CID 1040756
1-O-[2-(2-hydroxycyclopropyl)ethyl] 4-O-(oxiran-2-ylmethyl) benzene-1,4-dicarboxylate
CID 155453397
(4-phenylphenyl) 4-(oxiran-2-ylmethoxy)benzoate
CID 100970977
[4-[4-[4-(oxiran-2-ylmethoxy)benzoyl]oxyphenyl]sulfonylphenyl] 4-(oxiran-2-ylmethoxy)benzoate
CID 102025920
[4-(cyclopropylmethoxycarbonyl)phenyl] 4-(4-octoxyphenyl)benzoate
CID 101343479

Frequently Asked Questions

What is the IUPAC name of 1-O-[4-(cyclopropylmethoxycarbonyl)phenyl] 4-O-[4-(oxiran-2-ylmethoxycarbonyl)phenyl] benzene-1,4-dicarboxylate?
The IUPAC name of 1-O-[4-(cyclopropylmethoxycarbonyl)phenyl] 4-O-[4-(oxiran-2-ylmethoxycarbonyl)phenyl] benzene-1,4-dicarboxylate (CID 161259283) is 1-O-[4-(cyclopropylmethoxycarbonyl)phenyl] 4-O-[4-(oxiran-2-ylmethoxycarbonyl)phenyl] benzene-1,4-dicarboxylate.
What is the SMILES notation for 1-O-[4-(cyclopropylmethoxycarbonyl)phenyl] 4-O-[4-(oxiran-2-ylmethoxycarbonyl)phenyl] benzene-1,4-dicarboxylate?
The canonical SMILES for 1-O-[4-(cyclopropylmethoxycarbonyl)phenyl] 4-O-[4-(oxiran-2-ylmethoxycarbonyl)phenyl] benzene-1,4-dicarboxylate is O=C(OCC1CC1)c1ccc(OC(=O)c2ccc(C(=O)Oc3ccc(C(=O)OCC4CO4)cc3)cc2)cc1.
What is the InChIKey of 1-O-[4-(cyclopropylmethoxycarbonyl)phenyl] 4-O-[4-(oxiran-2-ylmethoxycarbonyl)phenyl] benzene-1,4-dicarboxylate?
The InChIKey is GUTMWPVNJCYHGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24O9/c30-26(35-15-18-1-2-18)19-7-11-23(12-8-19)37-28(32)21-3-5-22(6-4-21)29(33)38-24-13-9-20(10-14-24)27(31)36-17-25-16-34-25/h3-14,18,25H,1-2,15-17H2.
What are the key properties of 1-O-[4-(cyclopropylmethoxycarbonyl)phenyl] 4-O-[4-(oxiran-2-ylmethoxycarbonyl)phenyl] benzene-1,4-dicarboxylate?
1-O-[4-(cyclopropylmethoxycarbonyl)phenyl] 4-O-[4-(oxiran-2-ylmethoxycarbonyl)phenyl] benzene-1,4-dicarboxylate has a molecular weight of 516.50 g/mol, XLogP of 4.25, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[4-(cyclopropylmethoxycarbonyl)phenyl] 4-O-[4-(oxiran-2-ylmethoxycarbonyl)phenyl] benzene-1,4-dicarboxylate is sourced from PubChem (CID 161259283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).