4-[2-[(4-chlorobenzoyl)amino]phenoxy]phthalic acid

C21H14ClNO6 — CID 11486719

IUPAC4-[2-[(4-chlorobenzoyl)amino]phenoxy]phthalic acid
SMILESO=C(Nc1ccccc1Oc1ccc(C(=O)O)c(C(=O)O)c1)c1ccc(Cl)cc1
InChIInChI=1S/C21H14ClNO6/c22-13-7-5-12(6-8-13)19(24)23-17-3-1-2-4-18(17)29-14-9-10-15(20(25)26)16(11-14)21(27)28/h1-11H,(H,23,24)(H,25,26)(H,27,28)
InChIKeyUCIUTCIVAMCLST-UHFFFAOYSA-N
MW411.80 g/mol
LogP4.78
Rot. Bonds6

About 4-[2-[(4-chlorobenzoyl)amino]phenoxy]phthalic acid

4-[2-[(4-chlorobenzoyl)amino]phenoxy]phthalic acid (PubChem CID 11486719) has the molecular formula C21H14ClNO6 and a molecular weight of 411.80 g/mol. Its IUPAC name is 4-[2-[(4-chlorobenzoyl)amino]phenoxy]phthalic acid.

Molecular Properties

Compound Name4-[2-[(4-chlorobenzoyl)amino]phenoxy]phthalic acid
PubChem CID11486719
Molecular FormulaC21H14ClNO6
Molecular Weight411.80 g/mol
Exact Mass411.05
IUPAC Name4-[2-[(4-chlorobenzoyl)amino]phenoxy]phthalic acid
SMILESO=C(Nc1ccccc1Oc1ccc(C(=O)O)c(C(=O)O)c1)c1ccc(Cl)cc1
InChIInChI=1S/C21H14ClNO6/c22-13-7-5-12(6-8-13)19(24)23-17-3-1-2-4-18(17)29-14-9-10-15(20(25)26)16(11-14)21(27)28/h1-11H,(H,23,24)(H,25,26)(H,27,28)
InChIKeyUCIUTCIVAMCLST-UHFFFAOYSA-N
XLogP4.78
TPSA112.93 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.80
LogP ≤ 54.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[(4-chlorobenzoyl)amino]phenoxy]phthalic acid?
The IUPAC name of 4-[2-[(4-chlorobenzoyl)amino]phenoxy]phthalic acid (CID 11486719) is 4-[2-[(4-chlorobenzoyl)amino]phenoxy]phthalic acid.
What is the SMILES notation for 4-[2-[(4-chlorobenzoyl)amino]phenoxy]phthalic acid?
The canonical SMILES for 4-[2-[(4-chlorobenzoyl)amino]phenoxy]phthalic acid is O=C(Nc1ccccc1Oc1ccc(C(=O)O)c(C(=O)O)c1)c1ccc(Cl)cc1.
What is the InChIKey of 4-[2-[(4-chlorobenzoyl)amino]phenoxy]phthalic acid?
The InChIKey is UCIUTCIVAMCLST-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14ClNO6/c22-13-7-5-12(6-8-13)19(24)23-17-3-1-2-4-18(17)29-14-9-10-15(20(25)26)16(11-14)21(27)28/h1-11H,(H,23,24)(H,25,26)(H,27,28).
What are the key properties of 4-[2-[(4-chlorobenzoyl)amino]phenoxy]phthalic acid?
4-[2-[(4-chlorobenzoyl)amino]phenoxy]phthalic acid has a molecular weight of 411.80 g/mol, XLogP of 4.78, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(4-chlorobenzoyl)amino]phenoxy]phthalic acid is sourced from PubChem (CID 11486719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).