1-(4-methylphenyl)-9-[4-(1,2,4,5-tetrazin-3-yl)phenyl]nonane-3,7-dione

C24H26N4O2 — CID 158860788

IUPAC1-(4-methylphenyl)-9-[4-(1,2,4,5-tetrazin-3-yl)phenyl]nonane-3,7-dione
SMILESCc1ccc(CCC(=O)CCCC(=O)CCc2ccc(-c3nncnn3)cc2)cc1
InChIInChI=1S/C24H26N4O2/c1-18-5-7-19(8-6-18)11-15-22(29)3-2-4-23(30)16-12-20-9-13-21(14-10-20)24-27-25-17-26-28-24/h5-10,13-14,17H,2-4,11-12,15-16H2,1H3
InChIKeyZJJMAUNZDJFDBF-UHFFFAOYSA-N
MW402.50 g/mol
LogP4.12
Rot. Bonds11

About 1-(4-methylphenyl)-9-[4-(1,2,4,5-tetrazin-3-yl)phenyl]nonane-3,7-dione

1-(4-methylphenyl)-9-[4-(1,2,4,5-tetrazin-3-yl)phenyl]nonane-3,7-dione (PubChem CID 158860788) has the molecular formula C24H26N4O2 and a molecular weight of 402.50 g/mol. Its IUPAC name is 1-(4-methylphenyl)-9-[4-(1,2,4,5-tetrazin-3-yl)phenyl]nonane-3,7-dione.

Molecular Properties

Compound Name1-(4-methylphenyl)-9-[4-(1,2,4,5-tetrazin-3-yl)phenyl]nonane-3,7-dione
PubChem CID158860788
Molecular FormulaC24H26N4O2
Molecular Weight402.50 g/mol
Exact Mass402.21
IUPAC Name1-(4-methylphenyl)-9-[4-(1,2,4,5-tetrazin-3-yl)phenyl]nonane-3,7-dione
SMILESCc1ccc(CCC(=O)CCCC(=O)CCc2ccc(-c3nncnn3)cc2)cc1
InChIInChI=1S/C24H26N4O2/c1-18-5-7-19(8-6-18)11-15-22(29)3-2-4-23(30)16-12-20-9-13-21(14-10-20)24-27-25-17-26-28-24/h5-10,13-14,17H,2-4,11-12,15-16H2,1H3
InChIKeyZJJMAUNZDJFDBF-UHFFFAOYSA-N
XLogP4.12
TPSA85.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.50
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-(4-methylphenyl)-9-[4-(1,2,4,5-tetrazin-3-yl)phenyl]nonane-3,7-dione with MolForge

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Related Compounds

1-hydroxy-4-(4-methylphenyl)butan-2-one
CID 22628483
1-(4-methylphenyl)dodecan-3-one
CID 105086419
6-ethylsulfonyl-1-(4-methylphenyl)hexan-3-one
CID 105103997
ethane;1-(4-methylphenyl)hexan-3-one
CID 143103433
ethane;3-(4-methylphenyl)propanamide
CID 142510251
ethane;4-(4-methylphenyl)butan-2-one
CID 142847870
1-(1-methylimidazol-2-yl)-5-(4-methylphenyl)pentan-3-one
CID 105133851
1-(4-chlorophenyl)-4-(4-methylphenyl)butan-2-one
CID 62503294
5-ethyl-1-(4-methylphenyl)heptan-3-one
CID 105125451
2-[4,7-bis(carboxymethyl)-10-[2-[2-[2-[4,8-dioxo-10-[4-(1,2,4,5-tetrazin-3-yl)phenyl]decoxy]ethoxy]ethylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;2-[4,7-bis(carboxymethyl)-10-[5-[2-[2-[[5-[[6-(6-methyl-1,2,4,5-tetrazin-3-yl)-3-pyridinyl]amino]-5-oxopentanoyl]amino]ethoxy]ethoxy]-2-oxopentyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 158829433
1-(4-hydroxyphenyl)heptan-3-one
CID 154262256
6-(4-methylphenyl)hexanethioic S-acid
CID 177221439

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)-9-[4-(1,2,4,5-tetrazin-3-yl)phenyl]nonane-3,7-dione?
The IUPAC name of 1-(4-methylphenyl)-9-[4-(1,2,4,5-tetrazin-3-yl)phenyl]nonane-3,7-dione (CID 158860788) is 1-(4-methylphenyl)-9-[4-(1,2,4,5-tetrazin-3-yl)phenyl]nonane-3,7-dione.
What is the SMILES notation for 1-(4-methylphenyl)-9-[4-(1,2,4,5-tetrazin-3-yl)phenyl]nonane-3,7-dione?
The canonical SMILES for 1-(4-methylphenyl)-9-[4-(1,2,4,5-tetrazin-3-yl)phenyl]nonane-3,7-dione is Cc1ccc(CCC(=O)CCCC(=O)CCc2ccc(-c3nncnn3)cc2)cc1.
What is the InChIKey of 1-(4-methylphenyl)-9-[4-(1,2,4,5-tetrazin-3-yl)phenyl]nonane-3,7-dione?
The InChIKey is ZJJMAUNZDJFDBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O2/c1-18-5-7-19(8-6-18)11-15-22(29)3-2-4-23(30)16-12-20-9-13-21(14-10-20)24-27-25-17-26-28-24/h5-10,13-14,17H,2-4,11-12,15-16H2,1H3.
What are the key properties of 1-(4-methylphenyl)-9-[4-(1,2,4,5-tetrazin-3-yl)phenyl]nonane-3,7-dione?
1-(4-methylphenyl)-9-[4-(1,2,4,5-tetrazin-3-yl)phenyl]nonane-3,7-dione has a molecular weight of 402.50 g/mol, XLogP of 4.12, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)-9-[4-(1,2,4,5-tetrazin-3-yl)phenyl]nonane-3,7-dione is sourced from PubChem (CID 158860788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).