4-[4-[(3,4-dimethylbenzoyl)amino]phenoxy]phthalic acid

C23H19NO6 — CID 1026516

IUPAC4-[4-[(3,4-dimethylbenzoyl)amino]phenoxy]phthalic acid
SMILESCc1ccc(C(=O)Nc2ccc(Oc3ccc(C(=O)O)c(C(=O)O)c3)cc2)cc1C
InChIInChI=1S/C23H19NO6/c1-13-3-4-15(11-14(13)2)21(25)24-16-5-7-17(8-6-16)30-18-9-10-19(22(26)27)20(12-18)23(28)29/h3-12H,1-2H3,(H,24,25)(H,26,27)(H,28,29)
InChIKeyFHIYBDUACNKHBF-UHFFFAOYSA-N
MW405.41 g/mol
LogP4.74
Rot. Bonds6

About 4-[4-[(3,4-dimethylbenzoyl)amino]phenoxy]phthalic acid

4-[4-[(3,4-dimethylbenzoyl)amino]phenoxy]phthalic acid (PubChem CID 1026516) has the molecular formula C23H19NO6 and a molecular weight of 405.41 g/mol. Its IUPAC name is 4-[4-[(3,4-dimethylbenzoyl)amino]phenoxy]phthalic acid.

Molecular Properties

Compound Name4-[4-[(3,4-dimethylbenzoyl)amino]phenoxy]phthalic acid
PubChem CID1026516
Molecular FormulaC23H19NO6
Molecular Weight405.41 g/mol
Exact Mass405.12
IUPAC Name4-[4-[(3,4-dimethylbenzoyl)amino]phenoxy]phthalic acid
SMILESCc1ccc(C(=O)Nc2ccc(Oc3ccc(C(=O)O)c(C(=O)O)c3)cc2)cc1C
InChIInChI=1S/C23H19NO6/c1-13-3-4-15(11-14(13)2)21(25)24-16-5-7-17(8-6-16)30-18-9-10-19(22(26)27)20(12-18)23(28)29/h3-12H,1-2H3,(H,24,25)(H,26,27)(H,28,29)
InChIKeyFHIYBDUACNKHBF-UHFFFAOYSA-N
XLogP4.74
TPSA112.93 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.41
LogP ≤ 54.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[(3,4-dimethylbenzoyl)amino]phenoxy]phthalic acid?
The IUPAC name of 4-[4-[(3,4-dimethylbenzoyl)amino]phenoxy]phthalic acid (CID 1026516) is 4-[4-[(3,4-dimethylbenzoyl)amino]phenoxy]phthalic acid.
What is the SMILES notation for 4-[4-[(3,4-dimethylbenzoyl)amino]phenoxy]phthalic acid?
The canonical SMILES for 4-[4-[(3,4-dimethylbenzoyl)amino]phenoxy]phthalic acid is Cc1ccc(C(=O)Nc2ccc(Oc3ccc(C(=O)O)c(C(=O)O)c3)cc2)cc1C.
What is the InChIKey of 4-[4-[(3,4-dimethylbenzoyl)amino]phenoxy]phthalic acid?
The InChIKey is FHIYBDUACNKHBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19NO6/c1-13-3-4-15(11-14(13)2)21(25)24-16-5-7-17(8-6-16)30-18-9-10-19(22(26)27)20(12-18)23(28)29/h3-12H,1-2H3,(H,24,25)(H,26,27)(H,28,29).
What are the key properties of 4-[4-[(3,4-dimethylbenzoyl)amino]phenoxy]phthalic acid?
4-[4-[(3,4-dimethylbenzoyl)amino]phenoxy]phthalic acid has a molecular weight of 405.41 g/mol, XLogP of 4.74, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(3,4-dimethylbenzoyl)amino]phenoxy]phthalic acid is sourced from PubChem (CID 1026516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).