4-[3-[(4-phenylbenzoyl)amino]phenoxy]phthalic acid

C27H19NO6 — CID 3107993

IUPAC4-[3-[(4-phenylbenzoyl)amino]phenoxy]phthalic acid
SMILESO=C(Nc1cccc(Oc2ccc(C(=O)O)c(C(=O)O)c2)c1)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C27H19NO6/c29-25(19-11-9-18(10-12-19)17-5-2-1-3-6-17)28-20-7-4-8-21(15-20)34-22-13-14-23(26(30)31)24(16-22)27(32)33/h1-16H,(H,28,29)(H,30,31)(H,32,33)
InChIKeyRUUIIXBPIYJULM-UHFFFAOYSA-N
MW453.45 g/mol
LogP5.79
Rot. Bonds7

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

4-[3-[(4-phenylbenzoyl)amino]phenoxy]phthalic acid (PubChem CID 3107993) has the molecular formula C27H19NO6 and a molecular weight of 453.45 g/mol. Its IUPAC name is 4-[3-[(4-phenylbenzoyl)amino]phenoxy]phthalic acid.

Molecular Properties

Compound Name4-[3-[(4-phenylbenzoyl)amino]phenoxy]phthalic acid
PubChem CID3107993
Molecular FormulaC27H19NO6
Molecular Weight453.45 g/mol
Exact Mass453.12
IUPAC Name4-[3-[(4-phenylbenzoyl)amino]phenoxy]phthalic acid
SMILESO=C(Nc1cccc(Oc2ccc(C(=O)O)c(C(=O)O)c2)c1)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C27H19NO6/c29-25(19-11-9-18(10-12-19)17-5-2-1-3-6-17)28-20-7-4-8-21(15-20)34-22-13-14-23(26(30)31)24(16-22)27(32)33/h1-16H,(H,28,29)(H,30,31)(H,32,33)
InChIKeyRUUIIXBPIYJULM-UHFFFAOYSA-N
XLogP5.79
TPSA112.93 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.45
LogP ≤ 55.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

4-[3-[(2-fluorobenzoyl)amino]phenoxy]phthalic acid
CID 17296747
4-methyl-N-(3-phenoxyphenyl)benzamide
CID 59304535
4-[4-[(4-bromobenzoyl)amino]phenoxy]phthalic acid
CID 1249686
4-[3-(propanoylamino)phenoxy]phthalic acid
CID 9320972
N-(3-ethoxyphenyl)-4-phenylbenzamide
CID 849227
4-[3-(1-benzofuran-2-carbonylamino)phenoxy]phthalic acid
CID 17360428
2-chloro-4-[(4-phenylbenzoyl)amino]benzoic acid
CID 28668403
N-(3-methylphenyl)-4-phenoxybenzamide
CID 7946520
4-[2-[(4-acetamidobenzoyl)amino]phenoxy]phthalic acid
CID 18506130
N-(4-phenoxyphenyl)-3-phenylbenzamide
CID 117089120
2-[3-[(4-chlorobenzoyl)amino]phenoxy]carbonylbenzoic acid
CID 23904668
4-[2-[(4-bromobenzoyl)amino]phenoxy]phthalic acid
CID 18506122

Frequently Asked Questions

What is the IUPAC name of 4-[3-[(4-phenylbenzoyl)amino]phenoxy]phthalic acid?
The IUPAC name of 4-[3-[(4-phenylbenzoyl)amino]phenoxy]phthalic acid (CID 3107993) is 4-[3-[(4-phenylbenzoyl)amino]phenoxy]phthalic acid.
What is the SMILES notation for 4-[3-[(4-phenylbenzoyl)amino]phenoxy]phthalic acid?
The canonical SMILES for 4-[3-[(4-phenylbenzoyl)amino]phenoxy]phthalic acid is O=C(Nc1cccc(Oc2ccc(C(=O)O)c(C(=O)O)c2)c1)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of 4-[3-[(4-phenylbenzoyl)amino]phenoxy]phthalic acid?
The InChIKey is RUUIIXBPIYJULM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19NO6/c29-25(19-11-9-18(10-12-19)17-5-2-1-3-6-17)28-20-7-4-8-21(15-20)34-22-13-14-23(26(30)31)24(16-22)27(32)33/h1-16H,(H,28,29)(H,30,31)(H,32,33).
What are the key properties of 4-[3-[(4-phenylbenzoyl)amino]phenoxy]phthalic acid?
4-[3-[(4-phenylbenzoyl)amino]phenoxy]phthalic acid has a molecular weight of 453.45 g/mol, XLogP of 5.79, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(4-phenylbenzoyl)amino]phenoxy]phthalic acid is sourced from PubChem (CID 3107993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).