3-[4-[[3-[(4-chlorophenyl)methyl]-2,6-dioxo-1-propyl-1,3-diazinan-4-yl]amino]phenoxy]benzoic acid

C27H26ClN3O5 — CID 134823169

IUPAC3-[4-[[3-[(4-chlorophenyl)methyl]-2,6-dioxo-1-propyl-1,3-diazinan-4-yl]amino]phenoxy]benzoic acid
SMILESCCCN1C(=O)CC(Nc2ccc(Oc3cccc(C(=O)O)c3)cc2)N(Cc2ccc(Cl)cc2)C1=O
InChIInChI=1S/C27H26ClN3O5/c1-2-14-30-25(32)16-24(31(27(30)35)17-18-6-8-20(28)9-7-18)29-21-10-12-22(13-11-21)36-23-5-3-4-19(15-23)26(33)34/h3-13,15,24,29H,2,14,16-17H2,1H3,(H,33,34)
InChIKeyGBUAOWVZCUOJTO-UHFFFAOYSA-N
MW507.97 g/mol
LogP5.83
Rot. Bonds9

About 3-[4-[[3-[(4-chlorophenyl)methyl]-2,6-dioxo-1-propyl-1,3-diazinan-4-yl]amino]phenoxy]benzoic acid

3-[4-[[3-[(4-chlorophenyl)methyl]-2,6-dioxo-1-propyl-1,3-diazinan-4-yl]amino]phenoxy]benzoic acid (PubChem CID 134823169) has the molecular formula C27H26ClN3O5 and a molecular weight of 507.97 g/mol. Its IUPAC name is 3-[4-[[3-[(4-chlorophenyl)methyl]-2,6-dioxo-1-propyl-1,3-diazinan-4-yl]amino]phenoxy]benzoic acid.

Molecular Properties

Compound Name3-[4-[[3-[(4-chlorophenyl)methyl]-2,6-dioxo-1-propyl-1,3-diazinan-4-yl]amino]phenoxy]benzoic acid
PubChem CID134823169
Molecular FormulaC27H26ClN3O5
Molecular Weight507.97 g/mol
Exact Mass507.16
IUPAC Name3-[4-[[3-[(4-chlorophenyl)methyl]-2,6-dioxo-1-propyl-1,3-diazinan-4-yl]amino]phenoxy]benzoic acid
SMILESCCCN1C(=O)CC(Nc2ccc(Oc3cccc(C(=O)O)c3)cc2)N(Cc2ccc(Cl)cc2)C1=O
InChIInChI=1S/C27H26ClN3O5/c1-2-14-30-25(32)16-24(31(27(30)35)17-18-6-8-20(28)9-7-18)29-21-10-12-22(13-11-21)36-23-5-3-4-19(15-23)26(33)34/h3-13,15,24,29H,2,14,16-17H2,1H3,(H,33,34)
InChIKeyGBUAOWVZCUOJTO-UHFFFAOYSA-N
XLogP5.83
TPSA99.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.97
LogP ≤ 55.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[[3-[(4-chlorophenyl)methyl]-2,6-dioxo-1-propyl-1,3-diazinan-4-yl]amino]phenoxy]benzoic acid?
The IUPAC name of 3-[4-[[3-[(4-chlorophenyl)methyl]-2,6-dioxo-1-propyl-1,3-diazinan-4-yl]amino]phenoxy]benzoic acid (CID 134823169) is 3-[4-[[3-[(4-chlorophenyl)methyl]-2,6-dioxo-1-propyl-1,3-diazinan-4-yl]amino]phenoxy]benzoic acid.
What is the SMILES notation for 3-[4-[[3-[(4-chlorophenyl)methyl]-2,6-dioxo-1-propyl-1,3-diazinan-4-yl]amino]phenoxy]benzoic acid?
The canonical SMILES for 3-[4-[[3-[(4-chlorophenyl)methyl]-2,6-dioxo-1-propyl-1,3-diazinan-4-yl]amino]phenoxy]benzoic acid is CCCN1C(=O)CC(Nc2ccc(Oc3cccc(C(=O)O)c3)cc2)N(Cc2ccc(Cl)cc2)C1=O.
What is the InChIKey of 3-[4-[[3-[(4-chlorophenyl)methyl]-2,6-dioxo-1-propyl-1,3-diazinan-4-yl]amino]phenoxy]benzoic acid?
The InChIKey is GBUAOWVZCUOJTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26ClN3O5/c1-2-14-30-25(32)16-24(31(27(30)35)17-18-6-8-20(28)9-7-18)29-21-10-12-22(13-11-21)36-23-5-3-4-19(15-23)26(33)34/h3-13,15,24,29H,2,14,16-17H2,1H3,(H,33,34).
What are the key properties of 3-[4-[[3-[(4-chlorophenyl)methyl]-2,6-dioxo-1-propyl-1,3-diazinan-4-yl]amino]phenoxy]benzoic acid?
3-[4-[[3-[(4-chlorophenyl)methyl]-2,6-dioxo-1-propyl-1,3-diazinan-4-yl]amino]phenoxy]benzoic acid has a molecular weight of 507.97 g/mol, XLogP of 5.83, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[3-[(4-chlorophenyl)methyl]-2,6-dioxo-1-propyl-1,3-diazinan-4-yl]amino]phenoxy]benzoic acid is sourced from PubChem (CID 134823169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).