2-[4-(aminomethyl)-3-hydroxy-6-oxoxanthen-9-yl]-4-formyloxybenzoic acid

C22H15NO7 — CID 169073258

IUPAC2-[4-(aminomethyl)-3-hydroxy-6-oxoxanthen-9-yl]-4-formyloxybenzoic acid
SMILESNCc1c(O)ccc2c(-c3cc(OC=O)ccc3C(=O)O)c3ccc(=O)cc-3oc12
InChIInChI=1S/C22H15NO7/c23-9-17-18(26)6-5-15-20(14-3-1-11(25)7-19(14)30-21(15)17)16-8-12(29-10-24)2-4-13(16)22(27)28/h1-8,10,26H,9,23H2,(H,27,28)
InChIKeyZKFGMXDIFQIKHC-UHFFFAOYSA-N
MW405.36 g/mol
LogP2.96
Rot. Bonds5

About 2-[4-(aminomethyl)-3-hydroxy-6-oxoxanthen-9-yl]-4-formyloxybenzoic acid

2-[4-(aminomethyl)-3-hydroxy-6-oxoxanthen-9-yl]-4-formyloxybenzoic acid (PubChem CID 169073258) has the molecular formula C22H15NO7 and a molecular weight of 405.36 g/mol. Its IUPAC name is 2-[4-(aminomethyl)-3-hydroxy-6-oxoxanthen-9-yl]-4-formyloxybenzoic acid.

Molecular Properties

Compound Name2-[4-(aminomethyl)-3-hydroxy-6-oxoxanthen-9-yl]-4-formyloxybenzoic acid
PubChem CID169073258
Molecular FormulaC22H15NO7
Molecular Weight405.36 g/mol
Exact Mass405.08
IUPAC Name2-[4-(aminomethyl)-3-hydroxy-6-oxoxanthen-9-yl]-4-formyloxybenzoic acid
SMILESNCc1c(O)ccc2c(-c3cc(OC=O)ccc3C(=O)O)c3ccc(=O)cc-3oc12
InChIInChI=1S/C22H15NO7/c23-9-17-18(26)6-5-15-20(14-3-1-11(25)7-19(14)30-21(15)17)16-8-12(29-10-24)2-4-13(16)22(27)28/h1-8,10,26H,9,23H2,(H,27,28)
InChIKeyZKFGMXDIFQIKHC-UHFFFAOYSA-N
XLogP2.96
TPSA140.06 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.36
LogP ≤ 52.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

4-(2-aminoacetyl)-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
CID 87132005
2-(3-hydroxy-6-oxoxanthen-9-yl)-4-(methanethioylamino)benzoic acid
CID 156714542
9-(5-amino-2-carboxyphenyl)-6-oxoxanthen-3-olate
CID 59227798
2-[4-(aminomethyl)-3-hydroxy-6-oxoxanthen-9-yl]-4-[[4-[4-[1-[(2R,5R)-5-ethyloxolan-2-yl]-2,4-dioxopyrimidin-5-yl]but-2-ynylcarbamoyl]phenyl]methylcarbamoyl]benzoic acid
CID 89276026
2-[3-(4-aminophenoxy)-6-oxoxanthen-9-yl]benzoic acid
CID 11640420
4-cyano-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
CID 89434481
[9-(2,5-dicarboxyphenyl)-6-oxoxanthen-3-yl]azanium chloride
CID 135955112
2-[4-[3-[4-(aminomethyl)phenyl]-3-oxopropyl]-3-hydroxy-6-oxoxanthen-9-yl]-4-[6-[1-[(2R,5R)-5-ethyloxolan-2-yl]-2,4-dioxopyrimidin-5-yl]hex-4-ynoyl]benzoic acid
CID 158872048
4-[5-[2-[2-[8-(3-amino-4-formylphenoxy)-5-oxooctoxy]ethoxy]ethoxy]pentanoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
CID 58481152
2-[4-[[[5-[bis[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methylideneamino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoyl]amino]methyl]-3-hydroxy-6-oxoxanthen-9-yl]benzoic acid
CID 164704825
5-[(6-formyloxy-2-hydroxynaphthalen-1-yl)methyl]-6-hydroxynaphthalene-2-carboxylic acid
CID 166589858
2-[3-oxo-6-(12-sulfanyldodecanoyloxy)xanthen-9-yl]benzoic acid
CID 153297188

Frequently Asked Questions

What is the IUPAC name of 2-[4-(aminomethyl)-3-hydroxy-6-oxoxanthen-9-yl]-4-formyloxybenzoic acid?
The IUPAC name of 2-[4-(aminomethyl)-3-hydroxy-6-oxoxanthen-9-yl]-4-formyloxybenzoic acid (CID 169073258) is 2-[4-(aminomethyl)-3-hydroxy-6-oxoxanthen-9-yl]-4-formyloxybenzoic acid.
What is the SMILES notation for 2-[4-(aminomethyl)-3-hydroxy-6-oxoxanthen-9-yl]-4-formyloxybenzoic acid?
The canonical SMILES for 2-[4-(aminomethyl)-3-hydroxy-6-oxoxanthen-9-yl]-4-formyloxybenzoic acid is NCc1c(O)ccc2c(-c3cc(OC=O)ccc3C(=O)O)c3ccc(=O)cc-3oc12.
What is the InChIKey of 2-[4-(aminomethyl)-3-hydroxy-6-oxoxanthen-9-yl]-4-formyloxybenzoic acid?
The InChIKey is ZKFGMXDIFQIKHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15NO7/c23-9-17-18(26)6-5-15-20(14-3-1-11(25)7-19(14)30-21(15)17)16-8-12(29-10-24)2-4-13(16)22(27)28/h1-8,10,26H,9,23H2,(H,27,28).
What are the key properties of 2-[4-(aminomethyl)-3-hydroxy-6-oxoxanthen-9-yl]-4-formyloxybenzoic acid?
2-[4-(aminomethyl)-3-hydroxy-6-oxoxanthen-9-yl]-4-formyloxybenzoic acid has a molecular weight of 405.36 g/mol, XLogP of 2.96, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(aminomethyl)-3-hydroxy-6-oxoxanthen-9-yl]-4-formyloxybenzoic acid is sourced from PubChem (CID 169073258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).