3-[4-(1-amino-4-hydroxy-9,10-dioxoanthracen-2-yl)oxyphenyl]propanoic acid

C23H17NO6 — CID 20695807

IUPAC3-[4-(1-amino-4-hydroxy-9,10-dioxoanthracen-2-yl)oxyphenyl]propanoic acid
SMILESNc1c(Oc2ccc(CCC(=O)O)cc2)cc(O)c2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C23H17NO6/c24-21-17(30-13-8-5-12(6-9-13)7-10-18(26)27)11-16(25)19-20(21)23(29)15-4-2-1-3-14(15)22(19)28/h1-6,8-9,11,25H,7,10,24H2,(H,26,27)
InChIKeyVJUIWKXEJUAOTB-UHFFFAOYSA-N
MW403.39 g/mol
LogP3.56
Rot. Bonds5

About 3-[4-(1-amino-4-hydroxy-9,10-dioxoanthracen-2-yl)oxyphenyl]propanoic acid

3-[4-(1-amino-4-hydroxy-9,10-dioxoanthracen-2-yl)oxyphenyl]propanoic acid (PubChem CID 20695807) has the molecular formula C23H17NO6 and a molecular weight of 403.39 g/mol. Its IUPAC name is 3-[4-(1-amino-4-hydroxy-9,10-dioxoanthracen-2-yl)oxyphenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-(1-amino-4-hydroxy-9,10-dioxoanthracen-2-yl)oxyphenyl]propanoic acid
PubChem CID20695807
Molecular FormulaC23H17NO6
Molecular Weight403.39 g/mol
Exact Mass403.11
IUPAC Name3-[4-(1-amino-4-hydroxy-9,10-dioxoanthracen-2-yl)oxyphenyl]propanoic acid
SMILESNc1c(Oc2ccc(CCC(=O)O)cc2)cc(O)c2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C23H17NO6/c24-21-17(30-13-8-5-12(6-9-13)7-10-18(26)27)11-16(25)19-20(21)23(29)15-4-2-1-3-14(15)22(19)28/h1-6,8-9,11,25H,7,10,24H2,(H,26,27)
InChIKeyVJUIWKXEJUAOTB-UHFFFAOYSA-N
XLogP3.56
TPSA126.92 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.39
LogP ≤ 53.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Related Compounds

1-amino-4-hydroxy-2-[4-[2-[4-(2-phenylethenyl)phenyl]ethyl]phenoxy]anthracene-9,10-dione
CID 59971017
1-amino-4-hydroxy-2-[4-[2-(2,4,4-trimethylhex-5-en-2-ylamino)ethyl]phenoxy]anthracene-9,10-dione
CID 123950386
2-(4-amino-9,10-dioxo-3-phenoxyanthracen-1-yl)oxyacetic acid
CID 89163460
1-amino-4-hydroxy-2-(3-methylphenoxy)anthracene-9,10-dione
CID 19089713
1-amino-7-chloro-4-hydroxy-2-(2-phenylethoxy)anthracene-9,10-dione
CID 57038615
1-amino-4-hydroxy-2-(2-hydroxypropoxy)anthracene-9,10-dione
CID 57184138
N-(4-hydroxy-9,10-dioxo-2-phenoxyanthracen-1-yl)acetamide
CID 16765963
3-[4-[(4-phenoxyphenyl)methyl]phenyl]propanoic acid
CID 11659982
1-amino-2-decoxy-4-hydroxyanthracene-9,10-dione
CID 90068747
1,4-diamino-2-(3-hydroxyphenoxy)anthracene-9,10-dione
CID 19089714
1-amino-2-[2-[3-(dimethylamino)phenyl]ethoxy]-4-hydroxyanthracene-9,10-dione
CID 23521870
3-(4-hydroperoxyphenyl)propanoic acid
CID 87907656

Frequently Asked Questions

What is the IUPAC name of 3-[4-(1-amino-4-hydroxy-9,10-dioxoanthracen-2-yl)oxyphenyl]propanoic acid?
The IUPAC name of 3-[4-(1-amino-4-hydroxy-9,10-dioxoanthracen-2-yl)oxyphenyl]propanoic acid (CID 20695807) is 3-[4-(1-amino-4-hydroxy-9,10-dioxoanthracen-2-yl)oxyphenyl]propanoic acid.
What is the SMILES notation for 3-[4-(1-amino-4-hydroxy-9,10-dioxoanthracen-2-yl)oxyphenyl]propanoic acid?
The canonical SMILES for 3-[4-(1-amino-4-hydroxy-9,10-dioxoanthracen-2-yl)oxyphenyl]propanoic acid is Nc1c(Oc2ccc(CCC(=O)O)cc2)cc(O)c2c1C(=O)c1ccccc1C2=O.
What is the InChIKey of 3-[4-(1-amino-4-hydroxy-9,10-dioxoanthracen-2-yl)oxyphenyl]propanoic acid?
The InChIKey is VJUIWKXEJUAOTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17NO6/c24-21-17(30-13-8-5-12(6-9-13)7-10-18(26)27)11-16(25)19-20(21)23(29)15-4-2-1-3-14(15)22(19)28/h1-6,8-9,11,25H,7,10,24H2,(H,26,27).
What are the key properties of 3-[4-(1-amino-4-hydroxy-9,10-dioxoanthracen-2-yl)oxyphenyl]propanoic acid?
3-[4-(1-amino-4-hydroxy-9,10-dioxoanthracen-2-yl)oxyphenyl]propanoic acid has a molecular weight of 403.39 g/mol, XLogP of 3.56, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(1-amino-4-hydroxy-9,10-dioxoanthracen-2-yl)oxyphenyl]propanoic acid is sourced from PubChem (CID 20695807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).