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

C22H17NO6 — CID 1370318

IUPAC4-[4-[(2-phenylacetyl)amino]phenoxy]phthalic acid
SMILESO=C(Cc1ccccc1)Nc1ccc(Oc2ccc(C(=O)O)c(C(=O)O)c2)cc1
InChIInChI=1S/C22H17NO6/c24-20(12-14-4-2-1-3-5-14)23-15-6-8-16(9-7-15)29-17-10-11-18(21(25)26)19(13-17)22(27)28/h1-11,13H,12H2,(H,23,24)(H,25,26)(H,27,28)
InChIKeyKXAPKLPXZAPLPP-UHFFFAOYSA-N
MW391.38 g/mol
LogP4.06
Rot. Bonds7

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

4-[4-[(2-phenylacetyl)amino]phenoxy]phthalic acid (PubChem CID 1370318) has the molecular formula C22H17NO6 and a molecular weight of 391.38 g/mol. Its IUPAC name is 4-[4-[(2-phenylacetyl)amino]phenoxy]phthalic acid.

Molecular Properties

Compound Name4-[4-[(2-phenylacetyl)amino]phenoxy]phthalic acid
PubChem CID1370318
Molecular FormulaC22H17NO6
Molecular Weight391.38 g/mol
Exact Mass391.11
IUPAC Name4-[4-[(2-phenylacetyl)amino]phenoxy]phthalic acid
SMILESO=C(Cc1ccccc1)Nc1ccc(Oc2ccc(C(=O)O)c(C(=O)O)c2)cc1
InChIInChI=1S/C22H17NO6/c24-20(12-14-4-2-1-3-5-14)23-15-6-8-16(9-7-15)29-17-10-11-18(21(25)26)19(13-17)22(27)28/h1-11,13H,12H2,(H,23,24)(H,25,26)(H,27,28)
InChIKeyKXAPKLPXZAPLPP-UHFFFAOYSA-N
XLogP4.06
TPSA112.93 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.38
LogP ≤ 54.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[(2-phenylacetyl)amino]phenoxy]phthalic acid?
The IUPAC name of 4-[4-[(2-phenylacetyl)amino]phenoxy]phthalic acid (CID 1370318) is 4-[4-[(2-phenylacetyl)amino]phenoxy]phthalic acid.
What is the SMILES notation for 4-[4-[(2-phenylacetyl)amino]phenoxy]phthalic acid?
The canonical SMILES for 4-[4-[(2-phenylacetyl)amino]phenoxy]phthalic acid is O=C(Cc1ccccc1)Nc1ccc(Oc2ccc(C(=O)O)c(C(=O)O)c2)cc1.
What is the InChIKey of 4-[4-[(2-phenylacetyl)amino]phenoxy]phthalic acid?
The InChIKey is KXAPKLPXZAPLPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17NO6/c24-20(12-14-4-2-1-3-5-14)23-15-6-8-16(9-7-15)29-17-10-11-18(21(25)26)19(13-17)22(27)28/h1-11,13H,12H2,(H,23,24)(H,25,26)(H,27,28).
What are the key properties of 4-[4-[(2-phenylacetyl)amino]phenoxy]phthalic acid?
4-[4-[(2-phenylacetyl)amino]phenoxy]phthalic acid has a molecular weight of 391.38 g/mol, XLogP of 4.06, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(2-phenylacetyl)amino]phenoxy]phthalic acid is sourced from PubChem (CID 1370318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).