4-chloro-1-(4-methoxyphenyl)-2-phenyl-2,3,7,9-tetrazaspiro[4.5]dec-3-ene-6,8,10-trione

C19H15ClN4O4 — CID 70896417

IUPAC4-chloro-1-(4-methoxyphenyl)-2-phenyl-2,3,7,9-tetrazaspiro[4.5]dec-3-ene-6,8,10-trione
SMILESCOc1ccc(C2N(c3ccccc3)N=C(Cl)C23C(=O)NC(=O)NC3=O)cc1
InChIInChI=1S/C19H15ClN4O4/c1-28-13-9-7-11(8-10-13)14-19(16(25)21-18(27)22-17(19)26)15(20)23-24(14)12-5-3-2-4-6-12/h2-10,14H,1H3,(H2,21,22,25,26,27)
InChIKeyMMVWQZXKWOQOKN-UHFFFAOYSA-N
MW398.81 g/mol
LogP2.16
Rot. Bonds3

About 4-chloro-1-(4-methoxyphenyl)-2-phenyl-2,3,7,9-tetrazaspiro[4.5]dec-3-ene-6,8,10-trione

4-chloro-1-(4-methoxyphenyl)-2-phenyl-2,3,7,9-tetrazaspiro[4.5]dec-3-ene-6,8,10-trione (PubChem CID 70896417) has the molecular formula C19H15ClN4O4 and a molecular weight of 398.81 g/mol. Its IUPAC name is 4-chloro-1-(4-methoxyphenyl)-2-phenyl-2,3,7,9-tetrazaspiro[4.5]dec-3-ene-6,8,10-trione.

Molecular Properties

Compound Name4-chloro-1-(4-methoxyphenyl)-2-phenyl-2,3,7,9-tetrazaspiro[4.5]dec-3-ene-6,8,10-trione
PubChem CID70896417
Molecular FormulaC19H15ClN4O4
Molecular Weight398.81 g/mol
Exact Mass398.08
IUPAC Name4-chloro-1-(4-methoxyphenyl)-2-phenyl-2,3,7,9-tetrazaspiro[4.5]dec-3-ene-6,8,10-trione
SMILESCOc1ccc(C2N(c3ccccc3)N=C(Cl)C23C(=O)NC(=O)NC3=O)cc1
InChIInChI=1S/C19H15ClN4O4/c1-28-13-9-7-11(8-10-13)14-19(16(25)21-18(27)22-17(19)26)15(20)23-24(14)12-5-3-2-4-6-12/h2-10,14H,1H3,(H2,21,22,25,26,27)
InChIKeyMMVWQZXKWOQOKN-UHFFFAOYSA-N
XLogP2.16
TPSA100.10 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.81
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-(4-methoxyphenyl)-2-phenyl-2,3,7,9-tetrazaspiro[4.5]dec-3-ene-6,8,10-trione?
The IUPAC name of 4-chloro-1-(4-methoxyphenyl)-2-phenyl-2,3,7,9-tetrazaspiro[4.5]dec-3-ene-6,8,10-trione (CID 70896417) is 4-chloro-1-(4-methoxyphenyl)-2-phenyl-2,3,7,9-tetrazaspiro[4.5]dec-3-ene-6,8,10-trione.
What is the SMILES notation for 4-chloro-1-(4-methoxyphenyl)-2-phenyl-2,3,7,9-tetrazaspiro[4.5]dec-3-ene-6,8,10-trione?
The canonical SMILES for 4-chloro-1-(4-methoxyphenyl)-2-phenyl-2,3,7,9-tetrazaspiro[4.5]dec-3-ene-6,8,10-trione is COc1ccc(C2N(c3ccccc3)N=C(Cl)C23C(=O)NC(=O)NC3=O)cc1.
What is the InChIKey of 4-chloro-1-(4-methoxyphenyl)-2-phenyl-2,3,7,9-tetrazaspiro[4.5]dec-3-ene-6,8,10-trione?
The InChIKey is MMVWQZXKWOQOKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClN4O4/c1-28-13-9-7-11(8-10-13)14-19(16(25)21-18(27)22-17(19)26)15(20)23-24(14)12-5-3-2-4-6-12/h2-10,14H,1H3,(H2,21,22,25,26,27).
What are the key properties of 4-chloro-1-(4-methoxyphenyl)-2-phenyl-2,3,7,9-tetrazaspiro[4.5]dec-3-ene-6,8,10-trione?
4-chloro-1-(4-methoxyphenyl)-2-phenyl-2,3,7,9-tetrazaspiro[4.5]dec-3-ene-6,8,10-trione has a molecular weight of 398.81 g/mol, XLogP of 2.16, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-(4-methoxyphenyl)-2-phenyl-2,3,7,9-tetrazaspiro[4.5]dec-3-ene-6,8,10-trione is sourced from PubChem (CID 70896417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).