benzhydryl 3,4-dichloro-3-methyl-2-[(1R,5S)-7-oxo-3-phenyl-4-oxa-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl]butanoate

C28H24Cl2N2O4 — CID 70594815

IUPACbenzhydryl 3,4-dichloro-3-methyl-2-[(1R,5S)-7-oxo-3-phenyl-4-oxa-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl]butanoate
SMILESCC(Cl)(CCl)C(C(=O)OC(c1ccccc1)c1ccccc1)N1C(=O)[C@@H]2N=C(c3ccccc3)O[C@@H]21
InChIInChI=1S/C28H24Cl2N2O4/c1-28(30,17-29)23(32-25(33)21-26(32)36-24(31-21)20-15-9-4-10-16-20)27(34)35-22(18-11-5-2-6-12-18)19-13-7-3-8-14-19/h2-16,21-23,26H,17H2,1H3/t21-,23?,26-,28?/m0/s1
InChIKeyCTGLKRIEOOWSHN-BKPIVTFFSA-N
MW523.42 g/mol
LogP4.94
Rot. Bonds8

About benzhydryl 3,4-dichloro-3-methyl-2-[(1R,5S)-7-oxo-3-phenyl-4-oxa-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl]butanoate

benzhydryl 3,4-dichloro-3-methyl-2-[(1R,5S)-7-oxo-3-phenyl-4-oxa-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl]butanoate (PubChem CID 70594815) has the molecular formula C28H24Cl2N2O4 and a molecular weight of 523.42 g/mol. Its IUPAC name is benzhydryl 3,4-dichloro-3-methyl-2-[(1R,5S)-7-oxo-3-phenyl-4-oxa-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl]butanoate.

Molecular Properties

Compound Namebenzhydryl 3,4-dichloro-3-methyl-2-[(1R,5S)-7-oxo-3-phenyl-4-oxa-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl]butanoate
PubChem CID70594815
Molecular FormulaC28H24Cl2N2O4
Molecular Weight523.42 g/mol
Exact Mass522.11
IUPAC Namebenzhydryl 3,4-dichloro-3-methyl-2-[(1R,5S)-7-oxo-3-phenyl-4-oxa-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl]butanoate
SMILESCC(Cl)(CCl)C(C(=O)OC(c1ccccc1)c1ccccc1)N1C(=O)[C@@H]2N=C(c3ccccc3)O[C@@H]21
InChIInChI=1S/C28H24Cl2N2O4/c1-28(30,17-29)23(32-25(33)21-26(32)36-24(31-21)20-15-9-4-10-16-20)27(34)35-22(18-11-5-2-6-12-18)19-13-7-3-8-14-19/h2-16,21-23,26H,17H2,1H3/t21-,23?,26-,28?/m0/s1
InChIKeyCTGLKRIEOOWSHN-BKPIVTFFSA-N
XLogP4.94
TPSA68.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.42
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze benzhydryl 3,4-dichloro-3-methyl-2-[(1R,5S)-7-oxo-3-phenyl-4-oxa-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl]butanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzhydryl 3,4-dichloro-3-methyl-2-[(1R,5S)-7-oxo-3-phenyl-4-oxa-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl]butanoate?
The IUPAC name of benzhydryl 3,4-dichloro-3-methyl-2-[(1R,5S)-7-oxo-3-phenyl-4-oxa-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl]butanoate (CID 70594815) is benzhydryl 3,4-dichloro-3-methyl-2-[(1R,5S)-7-oxo-3-phenyl-4-oxa-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl]butanoate.
What is the SMILES notation for benzhydryl 3,4-dichloro-3-methyl-2-[(1R,5S)-7-oxo-3-phenyl-4-oxa-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl]butanoate?
The canonical SMILES for benzhydryl 3,4-dichloro-3-methyl-2-[(1R,5S)-7-oxo-3-phenyl-4-oxa-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl]butanoate is CC(Cl)(CCl)C(C(=O)OC(c1ccccc1)c1ccccc1)N1C(=O)[C@@H]2N=C(c3ccccc3)O[C@@H]21.
What is the InChIKey of benzhydryl 3,4-dichloro-3-methyl-2-[(1R,5S)-7-oxo-3-phenyl-4-oxa-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl]butanoate?
The InChIKey is CTGLKRIEOOWSHN-BKPIVTFFSA-N. The full InChI is InChI=1S/C28H24Cl2N2O4/c1-28(30,17-29)23(32-25(33)21-26(32)36-24(31-21)20-15-9-4-10-16-20)27(34)35-22(18-11-5-2-6-12-18)19-13-7-3-8-14-19/h2-16,21-23,26H,17H2,1H3/t21-,23?,26-,28?/m0/s1.
What are the key properties of benzhydryl 3,4-dichloro-3-methyl-2-[(1R,5S)-7-oxo-3-phenyl-4-oxa-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl]butanoate?
benzhydryl 3,4-dichloro-3-methyl-2-[(1R,5S)-7-oxo-3-phenyl-4-oxa-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl]butanoate has a molecular weight of 523.42 g/mol, XLogP of 4.94, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzhydryl 3,4-dichloro-3-methyl-2-[(1R,5S)-7-oxo-3-phenyl-4-oxa-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl]butanoate is sourced from PubChem (CID 70594815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).