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'}

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

benzyl oxiran-2-ylmethyl carbonate
CID 88672245
tribenzyl 6-hydroxy-5-(oxiran-2-ylmethyl)benzene-1,2,4-tricarboxylate
CID 138514198
2-[[1-[2-(oxiran-2-ylmethoxy)naphthalen-1-yl]naphthalen-2-yl]oxymethyl]oxirane
CID 86159181
dimethyl 4-[3,6-bis(methoxycarbonyl)-2-phenylmethoxynaphthalen-1-yl]-3-phenylmethoxynaphthalene-2,7-dicarboxylate
CID 20755865
benzyl 2-methylquinoline-4-carboxylate
CID 804130
5-(oxiran-2-ylmethoxycarbonyl)benzene-1,2,4-tricarboxylic acid
CID 153325311
2,4,5-tris(oxiran-2-ylmethoxycarbonyl)benzoic acid
CID 18705392
4-(3-carboxy-2-hydroxy-6-phenylmethoxycarbonylnaphthalen-1-yl)-3-hydroxy-7-phenylmethoxycarbonylnaphthalene-2-carboxylic acid
CID 129035660
bis(oxiran-2-ylmethyl) naphthalene-1,8-dicarboxylate
CID 87282021
[4-[(4-methylphenyl)methyl]phenyl]methyl 3-diphenylphosphanyloxy-4-(2-diphenylphosphanyloxynaphthalen-1-yl)naphthalene-2-carboxylate
CID 20653718
oxiran-2-ylmethyl 2-[2-(oxiran-2-ylmethoxycarbonyl)phenyl]benzoate
CID 22600264
(2S)-2-[[3-[[(2R)-oxiran-2-yl]methoxy]naphthalen-1-yl]oxymethyl]oxirane
CID 89326132

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).