dibenzyl 5-(4-methoxyphenyl)imino-4,6-bis(trimethylsilyl)-1,3-dihydropentalene-2,2-dicarboxylate

C37H43NO5Si2 — CID 101174400

IUPACdibenzyl 5-(4-methoxyphenyl)imino-4,6-bis(trimethylsilyl)-1,3-dihydropentalene-2,2-dicarboxylate
SMILESCOc1ccc(N=C2C([Si](C)(C)C)=C3CC(C(=O)OCc4ccccc4)(C(=O)OCc4ccccc4)CC3=C2[Si](C)(C)C)cc1
InChIInChI=1S/C37H43NO5Si2/c1-41-29-20-18-28(19-21-29)38-32-33(44(2,3)4)30-22-37(23-31(30)34(32)45(5,6)7,35(39)42-24-26-14-10-8-11-15-26)36(40)43-25-27-16-12-9-13-17-27/h8-21H,22-25H2,1-7H3
InChIKeyDQYXXESLOJPNHF-UHFFFAOYSA-N
MW637.93 g/mol
LogP8.40
Rot. Bonds10

About dibenzyl 5-(4-methoxyphenyl)imino-4,6-bis(trimethylsilyl)-1,3-dihydropentalene-2,2-dicarboxylate

dibenzyl 5-(4-methoxyphenyl)imino-4,6-bis(trimethylsilyl)-1,3-dihydropentalene-2,2-dicarboxylate (PubChem CID 101174400) has the molecular formula C37H43NO5Si2 and a molecular weight of 637.93 g/mol. Its IUPAC name is dibenzyl 5-(4-methoxyphenyl)imino-4,6-bis(trimethylsilyl)-1,3-dihydropentalene-2,2-dicarboxylate.

Molecular Properties

Compound Namedibenzyl 5-(4-methoxyphenyl)imino-4,6-bis(trimethylsilyl)-1,3-dihydropentalene-2,2-dicarboxylate
PubChem CID101174400
Molecular FormulaC37H43NO5Si2
Molecular Weight637.93 g/mol
Exact Mass637.27
IUPAC Namedibenzyl 5-(4-methoxyphenyl)imino-4,6-bis(trimethylsilyl)-1,3-dihydropentalene-2,2-dicarboxylate
SMILESCOc1ccc(N=C2C([Si](C)(C)C)=C3CC(C(=O)OCc4ccccc4)(C(=O)OCc4ccccc4)CC3=C2[Si](C)(C)C)cc1
InChIInChI=1S/C37H43NO5Si2/c1-41-29-20-18-28(19-21-29)38-32-33(44(2,3)4)30-22-37(23-31(30)34(32)45(5,6)7,35(39)42-24-26-14-10-8-11-15-26)36(40)43-25-27-16-12-9-13-17-27/h8-21H,22-25H2,1-7H3
InChIKeyDQYXXESLOJPNHF-UHFFFAOYSA-N
XLogP8.40
TPSA74.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.93
LogP ≤ 58.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

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CID 72712654
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CID 101422012
[4-[(4-methoxyphenyl)diazenyl]phenyl]methyl carbonochloridate
CID 87506222
benzyl 2-(4-methoxyphenyl)-4-methyl-5-oxo-1,3-oxazole-4-carboxylate
CID 132566513
(4-methoxyphenyl)methyl phenyl carbonate
CID 3084543
benzyl N-[(4-methoxyphenyl)diazenyl]carbamate;carbamic acid
CID 136641675
benzyl 2-(4-methoxyphenyl)sulfanyl-5-oxooxolane-2-carboxylate
CID 14477537
dibenzyl (6R)-4,7-dimethyl-2'-oxospiro[3,5-dihydro-1H-indene-6,3'-oxolane]-2,2-dicarboxylate
CID 101421994
(4-methoxyphenyl)methyl 3-phenylpropanoate
CID 23201626
(4-methoxyphenyl)methyl 1-aminocycloheptane-1-carboxylate
CID 61304508
(4-methoxyphenyl)methyl 4-aminooxane-4-carboxylate
CID 115292702
benzyl N-[4-(4-methoxyphenyl)phenyl]carbamate
CID 102104858

Frequently Asked Questions

What is the IUPAC name of dibenzyl 5-(4-methoxyphenyl)imino-4,6-bis(trimethylsilyl)-1,3-dihydropentalene-2,2-dicarboxylate?
The IUPAC name of dibenzyl 5-(4-methoxyphenyl)imino-4,6-bis(trimethylsilyl)-1,3-dihydropentalene-2,2-dicarboxylate (CID 101174400) is dibenzyl 5-(4-methoxyphenyl)imino-4,6-bis(trimethylsilyl)-1,3-dihydropentalene-2,2-dicarboxylate.
What is the SMILES notation for dibenzyl 5-(4-methoxyphenyl)imino-4,6-bis(trimethylsilyl)-1,3-dihydropentalene-2,2-dicarboxylate?
The canonical SMILES for dibenzyl 5-(4-methoxyphenyl)imino-4,6-bis(trimethylsilyl)-1,3-dihydropentalene-2,2-dicarboxylate is COc1ccc(N=C2C([Si](C)(C)C)=C3CC(C(=O)OCc4ccccc4)(C(=O)OCc4ccccc4)CC3=C2[Si](C)(C)C)cc1.
What is the InChIKey of dibenzyl 5-(4-methoxyphenyl)imino-4,6-bis(trimethylsilyl)-1,3-dihydropentalene-2,2-dicarboxylate?
The InChIKey is DQYXXESLOJPNHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H43NO5Si2/c1-41-29-20-18-28(19-21-29)38-32-33(44(2,3)4)30-22-37(23-31(30)34(32)45(5,6)7,35(39)42-24-26-14-10-8-11-15-26)36(40)43-25-27-16-12-9-13-17-27/h8-21H,22-25H2,1-7H3.
What are the key properties of dibenzyl 5-(4-methoxyphenyl)imino-4,6-bis(trimethylsilyl)-1,3-dihydropentalene-2,2-dicarboxylate?
dibenzyl 5-(4-methoxyphenyl)imino-4,6-bis(trimethylsilyl)-1,3-dihydropentalene-2,2-dicarboxylate has a molecular weight of 637.93 g/mol, XLogP of 8.40, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dibenzyl 5-(4-methoxyphenyl)imino-4,6-bis(trimethylsilyl)-1,3-dihydropentalene-2,2-dicarboxylate is sourced from PubChem (CID 101174400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).