2-(4-carboxy-2-pyridinyl)-6-[4-(5,8-dipropoxy-6-prop-1-ynylnaphthalen-2-yl)-2-pyridinyl]pyridine-4-carboxylic acid

C36H31N3O6 — CID 145055116

IUPAC2-(4-carboxy-2-pyridinyl)-6-[4-(5,8-dipropoxy-6-prop-1-ynylnaphthalen-2-yl)-2-pyridinyl]pyridine-4-carboxylic acid
SMILESCC#Cc1cc(OCCC)c2cc(-c3ccnc(-c4cc(C(=O)O)cc(-c5cc(C(=O)O)ccn5)n4)c3)ccc2c1OCCC
InChIInChI=1S/C36H31N3O6/c1-4-7-24-21-33(44-14-5-2)28-16-22(8-9-27(28)34(24)45-15-6-3)23-10-12-37-29(17-23)31-19-26(36(42)43)20-32(39-31)30-18-25(35(40)41)11-13-38-30/h8-13,16-21H,5-6,14-15H2,1-3H3,(H,40,41)(H,42,43)
InChIKeySXHSFEIMTHRPQV-UHFFFAOYSA-N
MW601.66 g/mol
LogP7.37
Rot. Bonds11

About 2-(4-carboxy-2-pyridinyl)-6-[4-(5,8-dipropoxy-6-prop-1-ynylnaphthalen-2-yl)-2-pyridinyl]pyridine-4-carboxylic acid

2-(4-carboxy-2-pyridinyl)-6-[4-(5,8-dipropoxy-6-prop-1-ynylnaphthalen-2-yl)-2-pyridinyl]pyridine-4-carboxylic acid (PubChem CID 145055116) has the molecular formula C36H31N3O6 and a molecular weight of 601.66 g/mol. Its IUPAC name is 2-(4-carboxy-2-pyridinyl)-6-[4-(5,8-dipropoxy-6-prop-1-ynylnaphthalen-2-yl)-2-pyridinyl]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-(4-carboxy-2-pyridinyl)-6-[4-(5,8-dipropoxy-6-prop-1-ynylnaphthalen-2-yl)-2-pyridinyl]pyridine-4-carboxylic acid
PubChem CID145055116
Molecular FormulaC36H31N3O6
Molecular Weight601.66 g/mol
Exact Mass601.22
IUPAC Name2-(4-carboxy-2-pyridinyl)-6-[4-(5,8-dipropoxy-6-prop-1-ynylnaphthalen-2-yl)-2-pyridinyl]pyridine-4-carboxylic acid
SMILESCC#Cc1cc(OCCC)c2cc(-c3ccnc(-c4cc(C(=O)O)cc(-c5cc(C(=O)O)ccn5)n4)c3)ccc2c1OCCC
InChIInChI=1S/C36H31N3O6/c1-4-7-24-21-33(44-14-5-2)28-16-22(8-9-27(28)34(24)45-15-6-3)23-10-12-37-29(17-23)31-19-26(36(42)43)20-32(39-31)30-18-25(35(40)41)11-13-38-30/h8-13,16-21H,5-6,14-15H2,1-3H3,(H,40,41)(H,42,43)
InChIKeySXHSFEIMTHRPQV-UHFFFAOYSA-N
XLogP7.37
TPSA131.73 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.66
LogP ≤ 57.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

2-(4-carboxy-2-pyridinyl)-6-[4-[5-(3-prop-1-ynylthiophen-2-yl)thiophen-2-yl]-2-pyridinyl]pyridine-4-carboxylic acid
CID 129070322
3,4,5-trioctoxy-N-[4-[2-[4-[4-[(3,4,5-trioctoxybenzoyl)amino]phenyl]-6-[4-[4-[(3,4,5-trioctoxybenzoyl)amino]phenyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]phenyl]benzamide
CID 101482613
2-[4-carboxy-6-(4-carboxy-2-pyridinyl)-2-pyridinyl]-6-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;4-ethyl-2-[4-ethyl-6-(4-ethyl-2-pyridinyl)-2-pyridinyl]-6-(4-ethyl-2-pyridinyl)pyridine
CID 160626677
2-(4-carboxy-2-pyridinyl)-6-[4-[2-[5-(2,6-dimethoxyphenyl)naphthalen-1-yl]ethynyl]-2-pyridinyl]pyridine-4-carboxylic acid
CID 126729589
2-(4-ethoxyphenyl)pyridine-4-carboxylic acid
CID 50999400
4-iodo-3-propoxybenzoic acid
CID 68960644
3,4,5-tri(dotriacontoxy)benzoic acid
CID 175251089
2-(4-carboxy-2-pyridinyl)-6-[4-[5-(7-prop-1-ynyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)thiophen-2-yl]-2-pyridinyl]pyridine-4-carboxylic acid
CID 129070316
2-(4-carboxy-2-pyridinyl)-6-[4-(2-phenanthren-2-ylethynyl)-2-pyridinyl]pyridine-4-carboxylic acid
CID 126729648
3-methoxy-5-(2-methyl-4-pyridinyl)-4-propoxybenzoic acid
CID 167895239
2-(4-carboxy-2-pyridinyl)-6-[4-(2-pyridin-4-ylethynyl)-2-pyridinyl]pyridine-4-carboxylic acid
CID 145151404
2-[4-(4-carboxyphenyl)-6-pyridin-2-yl-2-pyridinyl]pyridine-4-carboxylic acid
CID 102183000

Frequently Asked Questions

What is the IUPAC name of 2-(4-carboxy-2-pyridinyl)-6-[4-(5,8-dipropoxy-6-prop-1-ynylnaphthalen-2-yl)-2-pyridinyl]pyridine-4-carboxylic acid?
The IUPAC name of 2-(4-carboxy-2-pyridinyl)-6-[4-(5,8-dipropoxy-6-prop-1-ynylnaphthalen-2-yl)-2-pyridinyl]pyridine-4-carboxylic acid (CID 145055116) is 2-(4-carboxy-2-pyridinyl)-6-[4-(5,8-dipropoxy-6-prop-1-ynylnaphthalen-2-yl)-2-pyridinyl]pyridine-4-carboxylic acid.
What is the SMILES notation for 2-(4-carboxy-2-pyridinyl)-6-[4-(5,8-dipropoxy-6-prop-1-ynylnaphthalen-2-yl)-2-pyridinyl]pyridine-4-carboxylic acid?
The canonical SMILES for 2-(4-carboxy-2-pyridinyl)-6-[4-(5,8-dipropoxy-6-prop-1-ynylnaphthalen-2-yl)-2-pyridinyl]pyridine-4-carboxylic acid is CC#Cc1cc(OCCC)c2cc(-c3ccnc(-c4cc(C(=O)O)cc(-c5cc(C(=O)O)ccn5)n4)c3)ccc2c1OCCC.
What is the InChIKey of 2-(4-carboxy-2-pyridinyl)-6-[4-(5,8-dipropoxy-6-prop-1-ynylnaphthalen-2-yl)-2-pyridinyl]pyridine-4-carboxylic acid?
The InChIKey is SXHSFEIMTHRPQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H31N3O6/c1-4-7-24-21-33(44-14-5-2)28-16-22(8-9-27(28)34(24)45-15-6-3)23-10-12-37-29(17-23)31-19-26(36(42)43)20-32(39-31)30-18-25(35(40)41)11-13-38-30/h8-13,16-21H,5-6,14-15H2,1-3H3,(H,40,41)(H,42,43).
What are the key properties of 2-(4-carboxy-2-pyridinyl)-6-[4-(5,8-dipropoxy-6-prop-1-ynylnaphthalen-2-yl)-2-pyridinyl]pyridine-4-carboxylic acid?
2-(4-carboxy-2-pyridinyl)-6-[4-(5,8-dipropoxy-6-prop-1-ynylnaphthalen-2-yl)-2-pyridinyl]pyridine-4-carboxylic acid has a molecular weight of 601.66 g/mol, XLogP of 7.37, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-carboxy-2-pyridinyl)-6-[4-(5,8-dipropoxy-6-prop-1-ynylnaphthalen-2-yl)-2-pyridinyl]pyridine-4-carboxylic acid is sourced from PubChem (CID 145055116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).