4-[7-[4-(hydroxymethoxy)phenyl]-1,10-phenanthrolin-4-yl]benzoic acid

C26H18N2O4 — CID 58667412

IUPAC4-[7-[4-(hydroxymethoxy)phenyl]-1,10-phenanthrolin-4-yl]benzoic acid
SMILESO=C(O)c1ccc(-c2ccnc3c2ccc2c(-c4ccc(OCO)cc4)ccnc23)cc1
InChIInChI=1S/C26H18N2O4/c29-15-32-19-7-5-17(6-8-19)21-12-14-28-25-23(21)10-9-22-20(11-13-27-24(22)25)16-1-3-18(4-2-16)26(30)31/h1-14,29H,15H2,(H,30,31)
InChIKeySFOWAQJPZORJMY-UHFFFAOYSA-N
MW422.44 g/mol
LogP5.14
Rot. Bonds5

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

4-[7-[4-(hydroxymethoxy)phenyl]-1,10-phenanthrolin-4-yl]benzoic acid (PubChem CID 58667412) has the molecular formula C26H18N2O4 and a molecular weight of 422.44 g/mol. Its IUPAC name is 4-[7-[4-(hydroxymethoxy)phenyl]-1,10-phenanthrolin-4-yl]benzoic acid.

Molecular Properties

Compound Name4-[7-[4-(hydroxymethoxy)phenyl]-1,10-phenanthrolin-4-yl]benzoic acid
PubChem CID58667412
Molecular FormulaC26H18N2O4
Molecular Weight422.44 g/mol
Exact Mass422.13
IUPAC Name4-[7-[4-(hydroxymethoxy)phenyl]-1,10-phenanthrolin-4-yl]benzoic acid
SMILESO=C(O)c1ccc(-c2ccnc3c2ccc2c(-c4ccc(OCO)cc4)ccnc23)cc1
InChIInChI=1S/C26H18N2O4/c29-15-32-19-7-5-17(6-8-19)21-12-14-28-25-23(21)10-9-22-20(11-13-27-24(22)25)16-1-3-18(4-2-16)26(30)31/h1-14,29H,15H2,(H,30,31)
InChIKeySFOWAQJPZORJMY-UHFFFAOYSA-N
XLogP5.14
TPSA92.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.44
LogP ≤ 55.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

Quinoline derivative 3
CID 89554768
5-(3-Hydroxyphenyl)benzo[c][2,6]naphthyridine-8-carboxylic acid
CID 57396761
5-[2-(Trifluoromethoxy)phenyl]benzo[c][2,6]naphthyridine-8-carboxylic acid
CID 25253932
Ethyl 4-(4-methoxybenzyl)-1-(5-quinoxalinylcarbonyl)-4-piperidinecarboxylate
CID 16190650
1-(4-Methoxyphenyl)-2-(1,10-phenanthrolin-1-ium-1-yl)propan-1-one bromide
CID 21204392
5-(3-Methoxyphenyl)benzo[c][2,6]naphthyridine-8-carboxylic acid
CID 57398529
5-[3-(Trifluoromethoxy)phenyl]benzo[c][2,6]naphthyridine-8-carboxylic acid
CID 57398530
8-[4-[2-[4-[3-(Azepan-1-yl)propoxy]phenyl]ethyl]piperazin-1-yl]quinoline-4-carboxylic acid
CID 134133571
8-[4-[2-[4-[3-(Azepan-1-yl)propoxy]phenyl]ethyl]piperazin-1-yl]quinoline-7-carboxylic acid
CID 134141385
2-[4-(2-Methoxy-3-pyridinyl)phenyl]quinoline-4-carboxylic acid
CID 145969345
7-[1-[6-(Fluoromethyl)-3-pyridinyl]propan-2-yl]-4-(4-methoxyphenyl)quinoline-2-carboxamide
CID 71565964
4-(2-Fluoro-4-methoxyphenyl)-7-[1-[6-(fluoromethyl)-3-pyridinyl]propan-2-yl]quinoline-2-carboxamide
CID 71565965

Frequently Asked Questions

What is the IUPAC name of 4-[7-[4-(hydroxymethoxy)phenyl]-1,10-phenanthrolin-4-yl]benzoic acid?
The IUPAC name of 4-[7-[4-(hydroxymethoxy)phenyl]-1,10-phenanthrolin-4-yl]benzoic acid (CID 58667412) is 4-[7-[4-(hydroxymethoxy)phenyl]-1,10-phenanthrolin-4-yl]benzoic acid.
What is the SMILES notation for 4-[7-[4-(hydroxymethoxy)phenyl]-1,10-phenanthrolin-4-yl]benzoic acid?
The canonical SMILES for 4-[7-[4-(hydroxymethoxy)phenyl]-1,10-phenanthrolin-4-yl]benzoic acid is O=C(O)c1ccc(-c2ccnc3c2ccc2c(-c4ccc(OCO)cc4)ccnc23)cc1.
What is the InChIKey of 4-[7-[4-(hydroxymethoxy)phenyl]-1,10-phenanthrolin-4-yl]benzoic acid?
The InChIKey is SFOWAQJPZORJMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18N2O4/c29-15-32-19-7-5-17(6-8-19)21-12-14-28-25-23(21)10-9-22-20(11-13-27-24(22)25)16-1-3-18(4-2-16)26(30)31/h1-14,29H,15H2,(H,30,31).
What are the key properties of 4-[7-[4-(hydroxymethoxy)phenyl]-1,10-phenanthrolin-4-yl]benzoic acid?
4-[7-[4-(hydroxymethoxy)phenyl]-1,10-phenanthrolin-4-yl]benzoic acid has a molecular weight of 422.44 g/mol, XLogP of 5.14, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-[4-(hydroxymethoxy)phenyl]-1,10-phenanthrolin-4-yl]benzoic acid is sourced from PubChem (CID 58667412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).