4-[3-(propanoylamino)phenoxy]phthalic acid

C17H15NO6 — CID 9320972

IUPAC4-[3-(propanoylamino)phenoxy]phthalic acid
SMILESCCC(=O)Nc1cccc(Oc2ccc(C(=O)O)c(C(=O)O)c2)c1
InChIInChI=1S/C17H15NO6/c1-2-15(19)18-10-4-3-5-11(8-10)24-12-6-7-13(16(20)21)14(9-12)17(22)23/h3-9H,2H2,1H3,(H,18,19)(H,20,21)(H,22,23)
InChIKeyPDVAPGARQUNTME-UHFFFAOYSA-N
MW329.31 g/mol
LogP3.22
Rot. Bonds6

About 4-[3-(propanoylamino)phenoxy]phthalic acid

4-[3-(propanoylamino)phenoxy]phthalic acid (PubChem CID 9320972) has the molecular formula C17H15NO6 and a molecular weight of 329.31 g/mol. Its IUPAC name is 4-[3-(propanoylamino)phenoxy]phthalic acid.

Molecular Properties

Compound Name4-[3-(propanoylamino)phenoxy]phthalic acid
PubChem CID9320972
Molecular FormulaC17H15NO6
Molecular Weight329.31 g/mol
Exact Mass329.09
IUPAC Name4-[3-(propanoylamino)phenoxy]phthalic acid
SMILESCCC(=O)Nc1cccc(Oc2ccc(C(=O)O)c(C(=O)O)c2)c1
InChIInChI=1S/C17H15NO6/c1-2-15(19)18-10-4-3-5-11(8-10)24-12-6-7-13(16(20)21)14(9-12)17(22)23/h3-9H,2H2,1H3,(H,18,19)(H,20,21)(H,22,23)
InChIKeyPDVAPGARQUNTME-UHFFFAOYSA-N
XLogP3.22
TPSA112.93 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.31
LogP ≤ 53.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

dimethyl 4-[3-(propanoylamino)phenoxy]benzene-1,2-dicarboxylate
CID 9321640
4-[3-[(2-fluorobenzoyl)amino]phenoxy]phthalic acid
CID 17296747
4-[3-[(4-phenylbenzoyl)amino]phenoxy]phthalic acid
CID 3107993
[3-(propanoylamino)phenyl] N-phenylcarbamate
CID 57133762
4-[3-(oxolane-2-carbonylamino)phenoxy]phthalic acid
CID 17361884
4-[3-(1-benzofuran-2-carbonylamino)phenoxy]phthalic acid
CID 17360428
4-[3-[3-[3-(3,4-dicarboxyphenoxy)phenyl]propyl]phenoxy]phthalic acid
CID 70467908
4-[3-[3-(3,4-dicarboxyphenoxy)phenyl]sulfanylphenoxy]phthalic acid
CID 18419929
2-methoxycarbonyl-4-phenoxybenzoic acid
CID 142601044
2-[(3-ethoxyphenyl)carbamoyl]benzoic acid
CID 17098079
4-[4-[(2-thiophen-2-ylacetyl)amino]phenoxy]phthalic acid
CID 9323674
4-(2-phenoxyethoxy)-N-[3-(propanoylamino)phenyl]benzamide
CID 17188307

Frequently Asked Questions

What is the IUPAC name of 4-[3-(propanoylamino)phenoxy]phthalic acid?
The IUPAC name of 4-[3-(propanoylamino)phenoxy]phthalic acid (CID 9320972) is 4-[3-(propanoylamino)phenoxy]phthalic acid.
What is the SMILES notation for 4-[3-(propanoylamino)phenoxy]phthalic acid?
The canonical SMILES for 4-[3-(propanoylamino)phenoxy]phthalic acid is CCC(=O)Nc1cccc(Oc2ccc(C(=O)O)c(C(=O)O)c2)c1.
What is the InChIKey of 4-[3-(propanoylamino)phenoxy]phthalic acid?
The InChIKey is PDVAPGARQUNTME-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO6/c1-2-15(19)18-10-4-3-5-11(8-10)24-12-6-7-13(16(20)21)14(9-12)17(22)23/h3-9H,2H2,1H3,(H,18,19)(H,20,21)(H,22,23).
What are the key properties of 4-[3-(propanoylamino)phenoxy]phthalic acid?
4-[3-(propanoylamino)phenoxy]phthalic acid has a molecular weight of 329.31 g/mol, XLogP of 3.22, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(propanoylamino)phenoxy]phthalic acid is sourced from PubChem (CID 9320972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).