benzyl 3-(oxiran-2-ylmethoxy)-4-[2-(oxiran-2-ylmethoxy)-3-phenylmethoxycarbonylnaphthalen-1-yl]naphthalene-2-carboxylate

C42H34O8 — CID 134267147

IUPACbenzyl 3-(oxiran-2-ylmethoxy)-4-[2-(oxiran-2-ylmethoxy)-3-phenylmethoxycarbonylnaphthalen-1-yl]naphthalene-2-carboxylate
SMILESO=C(OCc1ccccc1)c1cc2ccccc2c(-c2c(OCC3CO3)c(C(=O)OCc3ccccc3)cc3ccccc23)c1OCC1CO1
InChIInChI=1S/C42H34O8/c43-41(49-21-27-11-3-1-4-12-27)35-19-29-15-7-9-17-33(29)37(39(35)47-25-31-23-45-31)38-34-18-10-8-16-30(34)20-36(40(38)48-26-32-24-46-32)42(44)50-22-28-13-5-2-6-14-28/h1-20,31-32H,21-26H2
InChIKeyDSWATJFNRJQKDR-UHFFFAOYSA-N
MW666.73 g/mol
LogP7.93
Rot. Bonds13

About benzyl 3-(oxiran-2-ylmethoxy)-4-[2-(oxiran-2-ylmethoxy)-3-phenylmethoxycarbonylnaphthalen-1-yl]naphthalene-2-carboxylate

benzyl 3-(oxiran-2-ylmethoxy)-4-[2-(oxiran-2-ylmethoxy)-3-phenylmethoxycarbonylnaphthalen-1-yl]naphthalene-2-carboxylate (PubChem CID 134267147) has the molecular formula C42H34O8 and a molecular weight of 666.73 g/mol. Its IUPAC name is benzyl 3-(oxiran-2-ylmethoxy)-4-[2-(oxiran-2-ylmethoxy)-3-phenylmethoxycarbonylnaphthalen-1-yl]naphthalene-2-carboxylate.

Molecular Properties

Compound Namebenzyl 3-(oxiran-2-ylmethoxy)-4-[2-(oxiran-2-ylmethoxy)-3-phenylmethoxycarbonylnaphthalen-1-yl]naphthalene-2-carboxylate
PubChem CID134267147
Molecular FormulaC42H34O8
Molecular Weight666.73 g/mol
Exact Mass666.23
IUPAC Namebenzyl 3-(oxiran-2-ylmethoxy)-4-[2-(oxiran-2-ylmethoxy)-3-phenylmethoxycarbonylnaphthalen-1-yl]naphthalene-2-carboxylate
SMILESO=C(OCc1ccccc1)c1cc2ccccc2c(-c2c(OCC3CO3)c(C(=O)OCc3ccccc3)cc3ccccc23)c1OCC1CO1
InChIInChI=1S/C42H34O8/c43-41(49-21-27-11-3-1-4-12-27)35-19-29-15-7-9-17-33(29)37(39(35)47-25-31-23-45-31)38-34-18-10-8-16-30(34)20-36(40(38)48-26-32-24-46-32)42(44)50-22-28-13-5-2-6-14-28/h1-20,31-32H,21-26H2
InChIKeyDSWATJFNRJQKDR-UHFFFAOYSA-N
XLogP7.93
TPSA96.12 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.73
LogP ≤ 57.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzyl 3-(oxiran-2-ylmethoxy)-4-[2-(oxiran-2-ylmethoxy)-3-phenylmethoxycarbonylnaphthalen-1-yl]naphthalene-2-carboxylate?
The IUPAC name of benzyl 3-(oxiran-2-ylmethoxy)-4-[2-(oxiran-2-ylmethoxy)-3-phenylmethoxycarbonylnaphthalen-1-yl]naphthalene-2-carboxylate (CID 134267147) is benzyl 3-(oxiran-2-ylmethoxy)-4-[2-(oxiran-2-ylmethoxy)-3-phenylmethoxycarbonylnaphthalen-1-yl]naphthalene-2-carboxylate.
What is the SMILES notation for benzyl 3-(oxiran-2-ylmethoxy)-4-[2-(oxiran-2-ylmethoxy)-3-phenylmethoxycarbonylnaphthalen-1-yl]naphthalene-2-carboxylate?
The canonical SMILES for benzyl 3-(oxiran-2-ylmethoxy)-4-[2-(oxiran-2-ylmethoxy)-3-phenylmethoxycarbonylnaphthalen-1-yl]naphthalene-2-carboxylate is O=C(OCc1ccccc1)c1cc2ccccc2c(-c2c(OCC3CO3)c(C(=O)OCc3ccccc3)cc3ccccc23)c1OCC1CO1.
What is the InChIKey of benzyl 3-(oxiran-2-ylmethoxy)-4-[2-(oxiran-2-ylmethoxy)-3-phenylmethoxycarbonylnaphthalen-1-yl]naphthalene-2-carboxylate?
The InChIKey is DSWATJFNRJQKDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H34O8/c43-41(49-21-27-11-3-1-4-12-27)35-19-29-15-7-9-17-33(29)37(39(35)47-25-31-23-45-31)38-34-18-10-8-16-30(34)20-36(40(38)48-26-32-24-46-32)42(44)50-22-28-13-5-2-6-14-28/h1-20,31-32H,21-26H2.
What are the key properties of benzyl 3-(oxiran-2-ylmethoxy)-4-[2-(oxiran-2-ylmethoxy)-3-phenylmethoxycarbonylnaphthalen-1-yl]naphthalene-2-carboxylate?
benzyl 3-(oxiran-2-ylmethoxy)-4-[2-(oxiran-2-ylmethoxy)-3-phenylmethoxycarbonylnaphthalen-1-yl]naphthalene-2-carboxylate has a molecular weight of 666.73 g/mol, XLogP of 7.93, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-(oxiran-2-ylmethoxy)-4-[2-(oxiran-2-ylmethoxy)-3-phenylmethoxycarbonylnaphthalen-1-yl]naphthalene-2-carboxylate is sourced from PubChem (CID 134267147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).