4-[7-[4-carboxy-3-(hydroxymethoxy)phenyl]-1,10-phenanthrolin-4-yl]phthalic acid

C28H18N2O8 — CID 58667421

IUPAC4-[7-[4-carboxy-3-(hydroxymethoxy)phenyl]-1,10-phenanthrolin-4-yl]phthalic acid
SMILESO=C(O)c1ccc(-c2ccnc3c2ccc2c(-c4ccc(C(=O)O)c(C(=O)O)c4)ccnc23)cc1OCO
InChIInChI=1S/C28H18N2O8/c31-13-38-23-12-15(2-4-21(23)27(34)35)17-8-10-30-25-19(17)6-5-18-16(7-9-29-24(18)25)14-1-3-20(26(32)33)22(11-14)28(36)37/h1-12,31H,13H2,(H,32,33)(H,34,35)(H,36,37)
InChIKeyPGTOZLRVPVPLKV-UHFFFAOYSA-N
MW510.46 g/mol
LogP4.54
Rot. Bonds7

About 4-[7-[4-carboxy-3-(hydroxymethoxy)phenyl]-1,10-phenanthrolin-4-yl]phthalic acid

4-[7-[4-carboxy-3-(hydroxymethoxy)phenyl]-1,10-phenanthrolin-4-yl]phthalic acid (PubChem CID 58667421) has the molecular formula C28H18N2O8 and a molecular weight of 510.46 g/mol. Its IUPAC name is 4-[7-[4-carboxy-3-(hydroxymethoxy)phenyl]-1,10-phenanthrolin-4-yl]phthalic acid.

Molecular Properties

Compound Name4-[7-[4-carboxy-3-(hydroxymethoxy)phenyl]-1,10-phenanthrolin-4-yl]phthalic acid
PubChem CID58667421
Molecular FormulaC28H18N2O8
Molecular Weight510.46 g/mol
Exact Mass510.11
IUPAC Name4-[7-[4-carboxy-3-(hydroxymethoxy)phenyl]-1,10-phenanthrolin-4-yl]phthalic acid
SMILESO=C(O)c1ccc(-c2ccnc3c2ccc2c(-c4ccc(C(=O)O)c(C(=O)O)c4)ccnc23)cc1OCO
InChIInChI=1S/C28H18N2O8/c31-13-38-23-12-15(2-4-21(23)27(34)35)17-8-10-30-25-19(17)6-5-18-16(7-9-29-24(18)25)14-1-3-20(26(32)33)22(11-14)28(36)37/h1-12,31H,13H2,(H,32,33)(H,34,35)(H,36,37)
InChIKeyPGTOZLRVPVPLKV-UHFFFAOYSA-N
XLogP4.54
TPSA167.14 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.46
LogP ≤ 54.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

5-(3-Methoxyphenyl)benzo[c][2,6]naphthyridine-8-carboxylic acid
CID 57398529
4-[7-[4-Carboxy-3-(hydroxymethoxy)phenyl]-1,10-phenanthrolin-4-yl]phthalic acid;europium;4,4,4-trifluoro-1-thiophen-2-ylbutane-1,3-diol
CID 58667420
2-[2-(2-fluoroethoxy)-2-[3-[(E)-2-quinoxalin-2-ylethenyl]phenyl]ethoxy]-5-methoxybenzoic acid
CID 142768513
methyl 4-[(Z)-1-fluoro-2-[3-[3-[[3-(hydroxymethyl)-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]ethenyl]-2-methoxybenzoate
CID 146301618
4-[(Z)-1-fluoro-2-[3-[3-[[3-(hydroxymethyl)-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]ethenyl]-2-methoxybenzoic acid
CID 175061658
4-[1-Fluoro-2-[3-[3-[[3-(hydroxymethyl)-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]ethenyl]-2-methoxybenzoic acid
CID 175061662
3-Carboxynaphthalen-2-olate;3-hydroxynaphthalene-2-carboxylic acid;1,10-phenanthrolin-10-ium
CID 139200123
Tris(2-carboxyphenolate);lanthanum(3+);1,10-phenanthroline
CID 139240156
Tris(2-carboxyphenolate);1,10-phenanthroline;praseodymium(3+)
CID 139240157
Tris(2-carboxyphenolate);neodymium(3+);1,10-phenanthroline
CID 139240158
Tris(2-carboxyphenolate);1,10-phenanthroline;samarium(3+)
CID 139240159
Tris(2-carboxyphenolate);europium(3+);1,10-phenanthroline
CID 139240160

Frequently Asked Questions

What is the IUPAC name of 4-[7-[4-carboxy-3-(hydroxymethoxy)phenyl]-1,10-phenanthrolin-4-yl]phthalic acid?
The IUPAC name of 4-[7-[4-carboxy-3-(hydroxymethoxy)phenyl]-1,10-phenanthrolin-4-yl]phthalic acid (CID 58667421) is 4-[7-[4-carboxy-3-(hydroxymethoxy)phenyl]-1,10-phenanthrolin-4-yl]phthalic acid.
What is the SMILES notation for 4-[7-[4-carboxy-3-(hydroxymethoxy)phenyl]-1,10-phenanthrolin-4-yl]phthalic acid?
The canonical SMILES for 4-[7-[4-carboxy-3-(hydroxymethoxy)phenyl]-1,10-phenanthrolin-4-yl]phthalic acid is O=C(O)c1ccc(-c2ccnc3c2ccc2c(-c4ccc(C(=O)O)c(C(=O)O)c4)ccnc23)cc1OCO.
What is the InChIKey of 4-[7-[4-carboxy-3-(hydroxymethoxy)phenyl]-1,10-phenanthrolin-4-yl]phthalic acid?
The InChIKey is PGTOZLRVPVPLKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H18N2O8/c31-13-38-23-12-15(2-4-21(23)27(34)35)17-8-10-30-25-19(17)6-5-18-16(7-9-29-24(18)25)14-1-3-20(26(32)33)22(11-14)28(36)37/h1-12,31H,13H2,(H,32,33)(H,34,35)(H,36,37).
What are the key properties of 4-[7-[4-carboxy-3-(hydroxymethoxy)phenyl]-1,10-phenanthrolin-4-yl]phthalic acid?
4-[7-[4-carboxy-3-(hydroxymethoxy)phenyl]-1,10-phenanthrolin-4-yl]phthalic acid has a molecular weight of 510.46 g/mol, XLogP of 4.54, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-[4-carboxy-3-(hydroxymethoxy)phenyl]-1,10-phenanthrolin-4-yl]phthalic acid is sourced from PubChem (CID 58667421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).