benzhydryl 3-methyl-2-[3-(4-methylphenyl)-7-oxo-4-oxa-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl]but-3-enoate

C29H26N2O4 — CID 12911974

IUPACbenzhydryl 3-methyl-2-[3-(4-methylphenyl)-7-oxo-4-oxa-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl]but-3-enoate
SMILESC=C(C)C(C(=O)OC(c1ccccc1)c1ccccc1)N1C(=O)C2N=C(c3ccc(C)cc3)OC21
InChIInChI=1S/C29H26N2O4/c1-18(2)24(29(33)34-25(20-10-6-4-7-11-20)21-12-8-5-9-13-21)31-27(32)23-28(31)35-26(30-23)22-16-14-19(3)15-17-22/h4-17,23-25,28H,1H2,2-3H3
InChIKeyYAYJPHUDZGLRHQ-UHFFFAOYSA-N
MW466.54 g/mol
LogP4.59
Rot. Bonds7

About benzhydryl 3-methyl-2-[3-(4-methylphenyl)-7-oxo-4-oxa-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl]but-3-enoate

benzhydryl 3-methyl-2-[3-(4-methylphenyl)-7-oxo-4-oxa-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl]but-3-enoate (PubChem CID 12911974) has the molecular formula C29H26N2O4 and a molecular weight of 466.54 g/mol. Its IUPAC name is benzhydryl 3-methyl-2-[3-(4-methylphenyl)-7-oxo-4-oxa-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl]but-3-enoate.

Molecular Properties

Compound Namebenzhydryl 3-methyl-2-[3-(4-methylphenyl)-7-oxo-4-oxa-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl]but-3-enoate
PubChem CID12911974
Molecular FormulaC29H26N2O4
Molecular Weight466.54 g/mol
Exact Mass466.19
IUPAC Namebenzhydryl 3-methyl-2-[3-(4-methylphenyl)-7-oxo-4-oxa-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl]but-3-enoate
SMILESC=C(C)C(C(=O)OC(c1ccccc1)c1ccccc1)N1C(=O)C2N=C(c3ccc(C)cc3)OC21
InChIInChI=1S/C29H26N2O4/c1-18(2)24(29(33)34-25(20-10-6-4-7-11-20)21-12-8-5-9-13-21)31-27(32)23-28(31)35-26(30-23)22-16-14-19(3)15-17-22/h4-17,23-25,28H,1H2,2-3H3
InChIKeyYAYJPHUDZGLRHQ-UHFFFAOYSA-N
XLogP4.59
TPSA68.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.54
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzhydryl 3-methyl-2-[3-(4-methylphenyl)-7-oxo-4-oxa-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl]but-3-enoate?
The IUPAC name of benzhydryl 3-methyl-2-[3-(4-methylphenyl)-7-oxo-4-oxa-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl]but-3-enoate (CID 12911974) is benzhydryl 3-methyl-2-[3-(4-methylphenyl)-7-oxo-4-oxa-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl]but-3-enoate.
What is the SMILES notation for benzhydryl 3-methyl-2-[3-(4-methylphenyl)-7-oxo-4-oxa-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl]but-3-enoate?
The canonical SMILES for benzhydryl 3-methyl-2-[3-(4-methylphenyl)-7-oxo-4-oxa-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl]but-3-enoate is C=C(C)C(C(=O)OC(c1ccccc1)c1ccccc1)N1C(=O)C2N=C(c3ccc(C)cc3)OC21.
What is the InChIKey of benzhydryl 3-methyl-2-[3-(4-methylphenyl)-7-oxo-4-oxa-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl]but-3-enoate?
The InChIKey is YAYJPHUDZGLRHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26N2O4/c1-18(2)24(29(33)34-25(20-10-6-4-7-11-20)21-12-8-5-9-13-21)31-27(32)23-28(31)35-26(30-23)22-16-14-19(3)15-17-22/h4-17,23-25,28H,1H2,2-3H3.
What are the key properties of benzhydryl 3-methyl-2-[3-(4-methylphenyl)-7-oxo-4-oxa-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl]but-3-enoate?
benzhydryl 3-methyl-2-[3-(4-methylphenyl)-7-oxo-4-oxa-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl]but-3-enoate has a molecular weight of 466.54 g/mol, XLogP of 4.59, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzhydryl 3-methyl-2-[3-(4-methylphenyl)-7-oxo-4-oxa-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl]but-3-enoate is sourced from PubChem (CID 12911974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).