(1R,2S,6R,7S)-4-[4-[[4-(2-chloro-6-nitrophenoxy)phenyl]methoxy]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

C28H21ClN2O6 — CID 51665667

IUPAC(1R,2S,6R,7S)-4-[4-[[4-(2-chloro-6-nitrophenoxy)phenyl]methoxy]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESO=C1[C@@H]2[C@H](C(=O)N1c1ccc(OCc3ccc(Oc4c(Cl)cccc4[N+](=O)[O-])cc3)cc1)[C@@H]1C=C[C@H]2C1
InChIInChI=1S/C28H21ClN2O6/c29-22-2-1-3-23(31(34)35)26(22)37-21-10-4-16(5-11-21)15-36-20-12-8-19(9-13-20)30-27(32)24-17-6-7-18(14-17)25(24)28(30)33/h1-13,17-18,24-25H,14-15H2/t17-,18+,24-,25+
InChIKeyWWDNHBZCYPEPSQ-HVXQOBHKSA-N
MW516.94 g/mol
LogP5.93
Rot. Bonds7

About (1R,2S,6R,7S)-4-[4-[[4-(2-chloro-6-nitrophenoxy)phenyl]methoxy]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

(1R,2S,6R,7S)-4-[4-[[4-(2-chloro-6-nitrophenoxy)phenyl]methoxy]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (PubChem CID 51665667) has the molecular formula C28H21ClN2O6 and a molecular weight of 516.94 g/mol. Its IUPAC name is (1R,2S,6R,7S)-4-[4-[[4-(2-chloro-6-nitrophenoxy)phenyl]methoxy]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.

Molecular Properties

Compound Name(1R,2S,6R,7S)-4-[4-[[4-(2-chloro-6-nitrophenoxy)phenyl]methoxy]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
PubChem CID51665667
Molecular FormulaC28H21ClN2O6
Molecular Weight516.94 g/mol
Exact Mass516.11
IUPAC Name(1R,2S,6R,7S)-4-[4-[[4-(2-chloro-6-nitrophenoxy)phenyl]methoxy]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESO=C1[C@@H]2[C@H](C(=O)N1c1ccc(OCc3ccc(Oc4c(Cl)cccc4[N+](=O)[O-])cc3)cc1)[C@@H]1C=C[C@H]2C1
InChIInChI=1S/C28H21ClN2O6/c29-22-2-1-3-23(31(34)35)26(22)37-21-10-4-16(5-11-21)15-36-20-12-8-19(9-13-20)30-27(32)24-17-6-7-18(14-17)25(24)28(30)33/h1-13,17-18,24-25H,14-15H2/t17-,18+,24-,25+
InChIKeyWWDNHBZCYPEPSQ-HVXQOBHKSA-N
XLogP5.93
TPSA98.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.94
LogP ≤ 55.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

(1R,2S,6S,7S)-4-[4-[[4-(4-nitrophenoxy)phenyl]methoxy]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 27110068
(1R,2S,6S,7S)-4-[4-[(4-nitrophenyl)methoxy]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 27110076
(1S,2R,6S,7R)-4-[4-[(4-nitrophenyl)methoxy]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 51710985
(1S,2S,6S,7R)-4-[4-[(4-bromophenyl)methoxy]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 27110061
[2-[4-(2-chloro-6-nitrophenoxy)phenyl]-2-oxoethyl] 4-[(1R,2S,6S,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]benzoate
CID 98278301
[2-[4-(2-chloro-6-nitrophenoxy)phenyl]-2-oxoethyl] 4-[(1S,2R,6R,7S,8R,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]benzoate
CID 124723084
4-[3-nitro-4-(4-phenylmethoxyanilino)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 15992449
(1R,2R,6R,7R)-4-[3-nitro-4-(4-phenylmethoxyanilino)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 124775270
(1R,2S,6R,7R)-4-[3-nitro-4-(4-phenylmethoxyanilino)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98365281
[4-(2-chloro-6-nitrophenoxy)phenyl]methyl 3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate
CID 98105226
methyl 4-[[4-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenoxy]methyl]benzoate
CID 98105283
(1R,2S,6R,7R)-4-[4-[4-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenoxy]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98117340

Frequently Asked Questions

What is the IUPAC name of (1R,2S,6R,7S)-4-[4-[[4-(2-chloro-6-nitrophenoxy)phenyl]methoxy]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The IUPAC name of (1R,2S,6R,7S)-4-[4-[[4-(2-chloro-6-nitrophenoxy)phenyl]methoxy]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (CID 51665667) is (1R,2S,6R,7S)-4-[4-[[4-(2-chloro-6-nitrophenoxy)phenyl]methoxy]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.
What is the SMILES notation for (1R,2S,6R,7S)-4-[4-[[4-(2-chloro-6-nitrophenoxy)phenyl]methoxy]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The canonical SMILES for (1R,2S,6R,7S)-4-[4-[[4-(2-chloro-6-nitrophenoxy)phenyl]methoxy]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is O=C1[C@@H]2[C@H](C(=O)N1c1ccc(OCc3ccc(Oc4c(Cl)cccc4[N+](=O)[O-])cc3)cc1)[C@@H]1C=C[C@H]2C1.
What is the InChIKey of (1R,2S,6R,7S)-4-[4-[[4-(2-chloro-6-nitrophenoxy)phenyl]methoxy]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The InChIKey is WWDNHBZCYPEPSQ-HVXQOBHKSA-N. The full InChI is InChI=1S/C28H21ClN2O6/c29-22-2-1-3-23(31(34)35)26(22)37-21-10-4-16(5-11-21)15-36-20-12-8-19(9-13-20)30-27(32)24-17-6-7-18(14-17)25(24)28(30)33/h1-13,17-18,24-25H,14-15H2/t17-,18+,24-,25+.
What are the key properties of (1R,2S,6R,7S)-4-[4-[[4-(2-chloro-6-nitrophenoxy)phenyl]methoxy]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
(1R,2S,6R,7S)-4-[4-[[4-(2-chloro-6-nitrophenoxy)phenyl]methoxy]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione has a molecular weight of 516.94 g/mol, XLogP of 5.93, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,6R,7S)-4-[4-[[4-(2-chloro-6-nitrophenoxy)phenyl]methoxy]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is sourced from PubChem (CID 51665667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).