ethyl 2-chloro-5-[(1S,2S,6R,7S)-3,5,10-trioxo-1,7,8,9-tetraphenyl-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate

C42H30ClNO5 — CID 126055145

IUPACethyl 2-chloro-5-[(1S,2S,6R,7S)-3,5,10-trioxo-1,7,8,9-tetraphenyl-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate
SMILESCCOC(=O)c1cc(N2C(=O)[C@@H]3[C@H](C2=O)[C@@]2(c4ccccc4)C(=O)[C@@]3(c3ccccc3)C(c3ccccc3)=C2c2ccccc2)ccc1Cl
InChIInChI=1S/C42H30ClNO5/c1-2-49-39(47)31-25-30(23-24-32(31)43)44-37(45)35-36(38(44)46)42(29-21-13-6-14-22-29)34(27-17-9-4-10-18-27)33(26-15-7-3-8-16-26)41(35,40(42)48)28-19-11-5-12-20-28/h3-25,35-36H,2H2,1H3/t35-,36+,41-,42-/m0/s1
InChIKeySVOAVSGRKFAMQE-VHXKMEMCSA-N
MW664.16 g/mol
LogP7.71
Rot. Bonds7

About ethyl 2-chloro-5-[(1S,2S,6R,7S)-3,5,10-trioxo-1,7,8,9-tetraphenyl-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate

ethyl 2-chloro-5-[(1S,2S,6R,7S)-3,5,10-trioxo-1,7,8,9-tetraphenyl-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate (PubChem CID 126055145) has the molecular formula C42H30ClNO5 and a molecular weight of 664.16 g/mol. Its IUPAC name is ethyl 2-chloro-5-[(1S,2S,6R,7S)-3,5,10-trioxo-1,7,8,9-tetraphenyl-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate.

Molecular Properties

Compound Nameethyl 2-chloro-5-[(1S,2S,6R,7S)-3,5,10-trioxo-1,7,8,9-tetraphenyl-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate
PubChem CID126055145
Molecular FormulaC42H30ClNO5
Molecular Weight664.16 g/mol
Exact Mass663.18
IUPAC Nameethyl 2-chloro-5-[(1S,2S,6R,7S)-3,5,10-trioxo-1,7,8,9-tetraphenyl-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate
SMILESCCOC(=O)c1cc(N2C(=O)[C@@H]3[C@H](C2=O)[C@@]2(c4ccccc4)C(=O)[C@@]3(c3ccccc3)C(c3ccccc3)=C2c2ccccc2)ccc1Cl
InChIInChI=1S/C42H30ClNO5/c1-2-49-39(47)31-25-30(23-24-32(31)43)44-37(45)35-36(38(44)46)42(29-21-13-6-14-22-29)34(27-17-9-4-10-18-27)33(26-15-7-3-8-16-26)41(35,40(42)48)28-19-11-5-12-20-28/h3-25,35-36H,2H2,1H3/t35-,36+,41-,42-/m0/s1
InChIKeySVOAVSGRKFAMQE-VHXKMEMCSA-N
XLogP7.71
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.16
LogP ≤ 57.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 2-chloro-5-[(1S,2S,6R,7S)-3,5,10-trioxo-1,7,8,9-tetraphenyl-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate with MolForge

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Related Compounds

ethyl 5-[(1S,2S,6R,7S)-8,9-bis(4-methylphenyl)-3,5,10-trioxo-1,7-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-2-chlorobenzoate
CID 126049883
methyl 2-chloro-5-(3,5,10-trioxo-1,7,8,9-tetraphenyl-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)benzoate
CID 3116990
ethyl 4-(3,5,10-trioxo-1,7,8,9-tetraphenyl-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)benzoate
CID 46738452
2-chloro-5-[(1S,2S,6S,7R)-3,5,10-trioxo-1,7,8,9-tetraphenyl-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoic acid
CID 99652149
ethyl 3-[(1S,2S,6S,7S)-8,9-bis(4-methylphenyl)-3,5,10-trioxo-1,7-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate
CID 124600499
(1S,2S,6R,7S)-4-(3-chloro-4-methylphenyl)-1,7,8,9-tetraphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione
CID 98118274
(1R,2S,6R,7R)-4-(3-chloro-4-methylphenyl)-8,9-bis(4-methylphenyl)-1,7-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione
CID 124600492
1,7-bis(4-chlorophenyl)-4-(3,4-dimethylphenyl)-8,9-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione
CID 3314488
(1R,2S,6R,7S)-4-[4-chloro-3-(trifluoromethyl)phenyl]-1,7,8,9-tetraphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione
CID 94250032
(1R,2R,6R,7R)-4-(3-chlorophenyl)-8,9-bis(4-methylphenyl)-1,7-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione
CID 124908986
(1S,2S,6S,7R)-1,4,7-tris(4-chlorophenyl)-8,9-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione
CID 40737146
3-[(1R,2R,6S,7R)-1,7-bis(4-chlorophenyl)-3,5,10-trioxo-8,9-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoic acid
CID 99651314

Frequently Asked Questions

What is the IUPAC name of ethyl 2-chloro-5-[(1S,2S,6R,7S)-3,5,10-trioxo-1,7,8,9-tetraphenyl-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate?
The IUPAC name of ethyl 2-chloro-5-[(1S,2S,6R,7S)-3,5,10-trioxo-1,7,8,9-tetraphenyl-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate (CID 126055145) is ethyl 2-chloro-5-[(1S,2S,6R,7S)-3,5,10-trioxo-1,7,8,9-tetraphenyl-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate.
What is the SMILES notation for ethyl 2-chloro-5-[(1S,2S,6R,7S)-3,5,10-trioxo-1,7,8,9-tetraphenyl-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate?
The canonical SMILES for ethyl 2-chloro-5-[(1S,2S,6R,7S)-3,5,10-trioxo-1,7,8,9-tetraphenyl-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate is CCOC(=O)c1cc(N2C(=O)[C@@H]3[C@H](C2=O)[C@@]2(c4ccccc4)C(=O)[C@@]3(c3ccccc3)C(c3ccccc3)=C2c2ccccc2)ccc1Cl.
What is the InChIKey of ethyl 2-chloro-5-[(1S,2S,6R,7S)-3,5,10-trioxo-1,7,8,9-tetraphenyl-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate?
The InChIKey is SVOAVSGRKFAMQE-VHXKMEMCSA-N. The full InChI is InChI=1S/C42H30ClNO5/c1-2-49-39(47)31-25-30(23-24-32(31)43)44-37(45)35-36(38(44)46)42(29-21-13-6-14-22-29)34(27-17-9-4-10-18-27)33(26-15-7-3-8-16-26)41(35,40(42)48)28-19-11-5-12-20-28/h3-25,35-36H,2H2,1H3/t35-,36+,41-,42-/m0/s1.
What are the key properties of ethyl 2-chloro-5-[(1S,2S,6R,7S)-3,5,10-trioxo-1,7,8,9-tetraphenyl-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate?
ethyl 2-chloro-5-[(1S,2S,6R,7S)-3,5,10-trioxo-1,7,8,9-tetraphenyl-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate has a molecular weight of 664.16 g/mol, XLogP of 7.71, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-chloro-5-[(1S,2S,6R,7S)-3,5,10-trioxo-1,7,8,9-tetraphenyl-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate is sourced from PubChem (CID 126055145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).