ethyl (6R)-5-(4-chlorophenyl)-6-[4-[(4-chlorophenyl)methoxy]phenyl]-2-methyl-1,6-dihydro-1,2,4,5-tetrazine-3-carboxylate

C25H24Cl2N4O3 — CID 27276865

IUPACethyl (6R)-5-(4-chlorophenyl)-6-[4-[(4-chlorophenyl)methoxy]phenyl]-2-methyl-1,6-dihydro-1,2,4,5-tetrazine-3-carboxylate
SMILESCCOC(=O)C1=NN(c2ccc(Cl)cc2)[C@H](c2ccc(OCc3ccc(Cl)cc3)cc2)NN1C
InChIInChI=1S/C25H24Cl2N4O3/c1-3-33-25(32)24-29-31(21-12-10-20(27)11-13-21)23(28-30(24)2)18-6-14-22(15-7-18)34-16-17-4-8-19(26)9-5-17/h4-15,23,28H,3,16H2,1-2H3/t23-/m1/s1
InChIKeyJWLCIAGIGZRFMU-HSZRJFAPSA-N
MW499.40 g/mol
LogP5.40
Rot. Bonds7

About ethyl (6R)-5-(4-chlorophenyl)-6-[4-[(4-chlorophenyl)methoxy]phenyl]-2-methyl-1,6-dihydro-1,2,4,5-tetrazine-3-carboxylate

ethyl (6R)-5-(4-chlorophenyl)-6-[4-[(4-chlorophenyl)methoxy]phenyl]-2-methyl-1,6-dihydro-1,2,4,5-tetrazine-3-carboxylate (PubChem CID 27276865) has the molecular formula C25H24Cl2N4O3 and a molecular weight of 499.40 g/mol. Its IUPAC name is ethyl (6R)-5-(4-chlorophenyl)-6-[4-[(4-chlorophenyl)methoxy]phenyl]-2-methyl-1,6-dihydro-1,2,4,5-tetrazine-3-carboxylate.

Molecular Properties

Compound Nameethyl (6R)-5-(4-chlorophenyl)-6-[4-[(4-chlorophenyl)methoxy]phenyl]-2-methyl-1,6-dihydro-1,2,4,5-tetrazine-3-carboxylate
PubChem CID27276865
Molecular FormulaC25H24Cl2N4O3
Molecular Weight499.40 g/mol
Exact Mass498.12
IUPAC Nameethyl (6R)-5-(4-chlorophenyl)-6-[4-[(4-chlorophenyl)methoxy]phenyl]-2-methyl-1,6-dihydro-1,2,4,5-tetrazine-3-carboxylate
SMILESCCOC(=O)C1=NN(c2ccc(Cl)cc2)[C@H](c2ccc(OCc3ccc(Cl)cc3)cc2)NN1C
InChIInChI=1S/C25H24Cl2N4O3/c1-3-33-25(32)24-29-31(21-12-10-20(27)11-13-21)23(28-30(24)2)18-6-14-22(15-7-18)34-16-17-4-8-19(26)9-5-17/h4-15,23,28H,3,16H2,1-2H3/t23-/m1/s1
InChIKeyJWLCIAGIGZRFMU-HSZRJFAPSA-N
XLogP5.40
TPSA66.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.40
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl (6R)-5-(4-chlorophenyl)-6-[4-[(4-chlorophenyl)methoxy]phenyl]-2-methyl-1,6-dihydro-1,2,4,5-tetrazine-3-carboxylate with MolForge

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Related Compounds

ethyl 5-(4-chlorophenyl)-2-methyl-6-(4-nitrophenyl)-1,6-dihydro-1,2,4,5-tetrazine-3-carboxylate
CID 573820
ethyl 2,4-bis(4-chlorophenyl)-3-[3-[(2,6-dichlorophenyl)methoxy]phenyl]-3H-1,2,4-triazole-5-carboxylate
CID 5156046
ethyl 2,3-bis(4-chlorophenyl)-3,4-dihydropyrazole-5-carboxylate
CID 19908446
diethyl 4-[4-[(4-chlorophenyl)methoxy]phenyl]-2,6-dimethylpyridine-3,5-dicarboxylate
CID 19232718
ethyl 4-(4-chlorophenyl)-3-(1H-indol-3-yl)-2-phenyl-3H-1,2,4-triazole-5-carboxylate
CID 3692314
methyl (6R)-6-[4-[(4-chlorophenyl)methoxy]phenyl]-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 8862860
ethyl (2S)-2-amino-3-[4-[(4-chlorophenyl)methoxy]phenyl]propanoate;hydrochloride
CID 70109180
(4-chlorophenyl)methyl 1-(4-ethylphenyl)-5-methyltriazole-4-carboxylate
CID 50763975
ethyl 4-(4-chlorobenzoyl)-2,3-bis(4-fluorophenyl)-3,4-dihydropyrazole-5-carboxylate
CID 134114415
ethyl 4-[(3-chloro-4-fluorophenyl)methoxy]benzoate
CID 103037722
1-[3-[3-[(4-chlorophenyl)methoxy]phenyl]-4-(4-methoxyphenyl)-2-phenyl-3H-1,2,4-triazol-5-yl]ethanone
CID 3357401
methyl 4-[4-[(4-chlorophenyl)methoxy]phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 84840912

Frequently Asked Questions

What is the IUPAC name of ethyl (6R)-5-(4-chlorophenyl)-6-[4-[(4-chlorophenyl)methoxy]phenyl]-2-methyl-1,6-dihydro-1,2,4,5-tetrazine-3-carboxylate?
The IUPAC name of ethyl (6R)-5-(4-chlorophenyl)-6-[4-[(4-chlorophenyl)methoxy]phenyl]-2-methyl-1,6-dihydro-1,2,4,5-tetrazine-3-carboxylate (CID 27276865) is ethyl (6R)-5-(4-chlorophenyl)-6-[4-[(4-chlorophenyl)methoxy]phenyl]-2-methyl-1,6-dihydro-1,2,4,5-tetrazine-3-carboxylate.
What is the SMILES notation for ethyl (6R)-5-(4-chlorophenyl)-6-[4-[(4-chlorophenyl)methoxy]phenyl]-2-methyl-1,6-dihydro-1,2,4,5-tetrazine-3-carboxylate?
The canonical SMILES for ethyl (6R)-5-(4-chlorophenyl)-6-[4-[(4-chlorophenyl)methoxy]phenyl]-2-methyl-1,6-dihydro-1,2,4,5-tetrazine-3-carboxylate is CCOC(=O)C1=NN(c2ccc(Cl)cc2)[C@H](c2ccc(OCc3ccc(Cl)cc3)cc2)NN1C.
What is the InChIKey of ethyl (6R)-5-(4-chlorophenyl)-6-[4-[(4-chlorophenyl)methoxy]phenyl]-2-methyl-1,6-dihydro-1,2,4,5-tetrazine-3-carboxylate?
The InChIKey is JWLCIAGIGZRFMU-HSZRJFAPSA-N. The full InChI is InChI=1S/C25H24Cl2N4O3/c1-3-33-25(32)24-29-31(21-12-10-20(27)11-13-21)23(28-30(24)2)18-6-14-22(15-7-18)34-16-17-4-8-19(26)9-5-17/h4-15,23,28H,3,16H2,1-2H3/t23-/m1/s1.
What are the key properties of ethyl (6R)-5-(4-chlorophenyl)-6-[4-[(4-chlorophenyl)methoxy]phenyl]-2-methyl-1,6-dihydro-1,2,4,5-tetrazine-3-carboxylate?
ethyl (6R)-5-(4-chlorophenyl)-6-[4-[(4-chlorophenyl)methoxy]phenyl]-2-methyl-1,6-dihydro-1,2,4,5-tetrazine-3-carboxylate has a molecular weight of 499.40 g/mol, XLogP of 5.40, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (6R)-5-(4-chlorophenyl)-6-[4-[(4-chlorophenyl)methoxy]phenyl]-2-methyl-1,6-dihydro-1,2,4,5-tetrazine-3-carboxylate is sourced from PubChem (CID 27276865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).