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

C40H26ClNO5 — CID 99652149

IUPAC2-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
SMILESO=C(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/C40H26ClNO5/c41-30-22-21-28(23-29(30)37(45)46)42-35(43)33-34(36(42)44)40(27-19-11-4-12-20-27)32(25-15-7-2-8-16-25)31(24-13-5-1-6-14-24)39(33,38(40)47)26-17-9-3-10-18-26/h1-23,33-34H,(H,45,46)/t33-,34-,39-,40+/m1/s1
InChIKeyVVXWAAXCUFKJGZ-VWAYNFHMSA-N
MW636.10 g/mol
LogP7.23
Rot. Bonds6

About 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

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 (PubChem CID 99652149) has the molecular formula C40H26ClNO5 and a molecular weight of 636.10 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-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
PubChem CID99652149
Molecular FormulaC40H26ClNO5
Molecular Weight636.10 g/mol
Exact Mass635.15
IUPAC Name2-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
SMILESO=C(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/C40H26ClNO5/c41-30-22-21-28(23-29(30)37(45)46)42-35(43)33-34(36(42)44)40(27-19-11-4-12-20-27)32(25-15-7-2-8-16-25)31(24-13-5-1-6-14-24)39(33,38(40)47)26-17-9-3-10-18-26/h1-23,33-34H,(H,45,46)/t33-,34-,39-,40+/m1/s1
InChIKeyVVXWAAXCUFKJGZ-VWAYNFHMSA-N
XLogP7.23
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.10
LogP ≤ 57.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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
(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
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
(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
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
(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
(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
(1S,2R,6R,7S)-4-(4-fluorophenyl)-1,7,8,9-tetraphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione
CID 99721429
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,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)-4-(2-chlorophenyl)-1,7,8,9-tetraphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione
CID 98068623

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(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 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?
The InChIKey is VVXWAAXCUFKJGZ-VWAYNFHMSA-N. The full InChI is InChI=1S/C40H26ClNO5/c41-30-22-21-28(23-29(30)37(45)46)42-35(43)33-34(36(42)44)40(27-19-11-4-12-20-27)32(25-15-7-2-8-16-25)31(24-13-5-1-6-14-24)39(33,38(40)47)26-17-9-3-10-18-26/h1-23,33-34H,(H,45,46)/t33-,34-,39-,40+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 636.10 g/mol, XLogP of 7.23, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 99652149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).