benzene-1,3-dicarboxylic acid;1,10-dioxa-2,9-diazacyclohexadecane-11,16-dione

C20H28N2O8 — CID 67821551

IUPACbenzene-1,3-dicarboxylic acid;1,10-dioxa-2,9-diazacyclohexadecane-11,16-dione
SMILESO=C(O)c1cccc(C(=O)O)c1.O=C1CCCCC(=O)ONCCCCCCNO1
InChIInChI=1S/C12H22N2O4.C8H6O4/c15-11-7-3-4-8-12(16)18-14-10-6-2-1-5-9-13-17-11;9-7(10)5-2-1-3-6(4-5)8(11)12/h13-14H,1-10H2;1-4H,(H,9,10)(H,11,12)
InChIKeyPITVUUVIGAMYHT-UHFFFAOYSA-N
MW424.45 g/mol
LogP2.30
Rot. Bonds2

About benzene-1,3-dicarboxylic acid;1,10-dioxa-2,9-diazacyclohexadecane-11,16-dione

benzene-1,3-dicarboxylic acid;1,10-dioxa-2,9-diazacyclohexadecane-11,16-dione (PubChem CID 67821551) has the molecular formula C20H28N2O8 and a molecular weight of 424.45 g/mol. Its IUPAC name is benzene-1,3-dicarboxylic acid;1,10-dioxa-2,9-diazacyclohexadecane-11,16-dione.

Molecular Properties

Compound Namebenzene-1,3-dicarboxylic acid;1,10-dioxa-2,9-diazacyclohexadecane-11,16-dione
PubChem CID67821551
Molecular FormulaC20H28N2O8
Molecular Weight424.45 g/mol
Exact Mass424.18
IUPAC Namebenzene-1,3-dicarboxylic acid;1,10-dioxa-2,9-diazacyclohexadecane-11,16-dione
SMILESO=C(O)c1cccc(C(=O)O)c1.O=C1CCCCC(=O)ONCCCCCCNO1
InChIInChI=1S/C12H22N2O4.C8H6O4/c15-11-7-3-4-8-12(16)18-14-10-6-2-1-5-9-13-17-11;9-7(10)5-2-1-3-6(4-5)8(11)12/h13-14H,1-10H2;1-4H,(H,9,10)(H,11,12)
InChIKeyPITVUUVIGAMYHT-UHFFFAOYSA-N
XLogP2.30
TPSA151.26 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.45
LogP ≤ 52.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze benzene-1,3-dicarboxylic acid;1,10-dioxa-2,9-diazacyclohexadecane-11,16-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of benzene-1,3-dicarboxylic acid;1,10-dioxa-2,9-diazacyclohexadecane-11,16-dione?
The IUPAC name of benzene-1,3-dicarboxylic acid;1,10-dioxa-2,9-diazacyclohexadecane-11,16-dione (CID 67821551) is benzene-1,3-dicarboxylic acid;1,10-dioxa-2,9-diazacyclohexadecane-11,16-dione.
What is the SMILES notation for benzene-1,3-dicarboxylic acid;1,10-dioxa-2,9-diazacyclohexadecane-11,16-dione?
The canonical SMILES for benzene-1,3-dicarboxylic acid;1,10-dioxa-2,9-diazacyclohexadecane-11,16-dione is O=C(O)c1cccc(C(=O)O)c1.O=C1CCCCC(=O)ONCCCCCCNO1.
What is the InChIKey of benzene-1,3-dicarboxylic acid;1,10-dioxa-2,9-diazacyclohexadecane-11,16-dione?
The InChIKey is PITVUUVIGAMYHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O4.C8H6O4/c15-11-7-3-4-8-12(16)18-14-10-6-2-1-5-9-13-17-11;9-7(10)5-2-1-3-6(4-5)8(11)12/h13-14H,1-10H2;1-4H,(H,9,10)(H,11,12).
What are the key properties of benzene-1,3-dicarboxylic acid;1,10-dioxa-2,9-diazacyclohexadecane-11,16-dione?
benzene-1,3-dicarboxylic acid;1,10-dioxa-2,9-diazacyclohexadecane-11,16-dione has a molecular weight of 424.45 g/mol, XLogP of 2.30, 2 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzene-1,3-dicarboxylic acid;1,10-dioxa-2,9-diazacyclohexadecane-11,16-dione is sourced from PubChem (CID 67821551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).