2-[5-[6-(6-oxo-4-phenyl-1H-pyrimidin-2-yl)naphthalen-2-yl]oxypentyl]propanedioic acid

C28H26N2O6 — CID 135973405

IUPAC2-[5-[6-(6-oxo-4-phenyl-1H-pyrimidin-2-yl)naphthalen-2-yl]oxypentyl]propanedioic acid
SMILESO=C(O)C(CCCCCOc1ccc2cc(-c3nc(-c4ccccc4)cc(=O)[nH]3)ccc2c1)C(=O)O
InChIInChI=1S/C28H26N2O6/c31-25-17-24(18-7-3-1-4-8-18)29-26(30-25)21-11-10-20-16-22(13-12-19(20)15-21)36-14-6-2-5-9-23(27(32)33)28(34)35/h1,3-4,7-8,10-13,15-17,23H,2,5-6,9,14H2,(H,32,33)(H,34,35)(H,29,30,31)
InChIKeyTUUZZFQJVPSKIK-UHFFFAOYSA-N
MW486.52 g/mol
LogP4.98
Rot. Bonds11

About 2-[5-[6-(6-oxo-4-phenyl-1H-pyrimidin-2-yl)naphthalen-2-yl]oxypentyl]propanedioic acid

2-[5-[6-(6-oxo-4-phenyl-1H-pyrimidin-2-yl)naphthalen-2-yl]oxypentyl]propanedioic acid (PubChem CID 135973405) has the molecular formula C28H26N2O6 and a molecular weight of 486.52 g/mol. Its IUPAC name is 2-[5-[6-(6-oxo-4-phenyl-1H-pyrimidin-2-yl)naphthalen-2-yl]oxypentyl]propanedioic acid.

Molecular Properties

Compound Name2-[5-[6-(6-oxo-4-phenyl-1H-pyrimidin-2-yl)naphthalen-2-yl]oxypentyl]propanedioic acid
PubChem CID135973405
Molecular FormulaC28H26N2O6
Molecular Weight486.52 g/mol
Exact Mass486.18
IUPAC Name2-[5-[6-(6-oxo-4-phenyl-1H-pyrimidin-2-yl)naphthalen-2-yl]oxypentyl]propanedioic acid
SMILESO=C(O)C(CCCCCOc1ccc2cc(-c3nc(-c4ccccc4)cc(=O)[nH]3)ccc2c1)C(=O)O
InChIInChI=1S/C28H26N2O6/c31-25-17-24(18-7-3-1-4-8-18)29-26(30-25)21-11-10-20-16-22(13-12-19(20)15-21)36-14-6-2-5-9-23(27(32)33)28(34)35/h1,3-4,7-8,10-13,15-17,23H,2,5-6,9,14H2,(H,32,33)(H,34,35)(H,29,30,31)
InChIKeyTUUZZFQJVPSKIK-UHFFFAOYSA-N
XLogP4.98
TPSA129.58 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.52
LogP ≤ 54.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-naphthalen-2-yl-4-phenyl-1H-pyrimidin-6-one
CID 135932128
2-[5-[6-(4,5-diphenyl-1,3-oxazol-2-yl)naphthalen-2-yl]oxypentyl]propanedioic acid
CID 10347082
2,4-diphenyl-1H-pyrimidin-6-one
CID 135475560
sodium 7-[4-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)amino]phenoxy]heptanoate
CID 135525368
diethyl 2-[3-[6-(1,3-benzothiazol-2-yl)naphthalen-2-yl]oxypropyl]propanedioate
CID 23659929
7-naphthalen-2-yloxyheptanoic acid
CID 39371628
4-(3,4-dimethylphenyl)-2-phenyl-1H-pyrimidin-6-one
CID 136692457
6-[4-(4-phenylphenyl)sulfonylbutoxy]-1H-quinolin-2-one
CID 20539981
2-(3,5-dimethyl-2-pyridinyl)-4-phenyl-1H-pyrimidin-6-one
CID 136914532
diethyl 2-[5-[6-[6-(7-ethoxy-6-ethoxycarbonyl-7-oxoheptoxy)-1,3-benzoxazol-2-yl]naphthalen-2-yl]oxypentyl]propanedioate
CID 10439953
2-(2-methoxyethoxy)-6-phenylnaphthalene
CID 139902348
2-[[4-(4-methoxyphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanylmethyl]benzoic acid
CID 136923110

Frequently Asked Questions

What is the IUPAC name of 2-[5-[6-(6-oxo-4-phenyl-1H-pyrimidin-2-yl)naphthalen-2-yl]oxypentyl]propanedioic acid?
The IUPAC name of 2-[5-[6-(6-oxo-4-phenyl-1H-pyrimidin-2-yl)naphthalen-2-yl]oxypentyl]propanedioic acid (CID 135973405) is 2-[5-[6-(6-oxo-4-phenyl-1H-pyrimidin-2-yl)naphthalen-2-yl]oxypentyl]propanedioic acid.
What is the SMILES notation for 2-[5-[6-(6-oxo-4-phenyl-1H-pyrimidin-2-yl)naphthalen-2-yl]oxypentyl]propanedioic acid?
The canonical SMILES for 2-[5-[6-(6-oxo-4-phenyl-1H-pyrimidin-2-yl)naphthalen-2-yl]oxypentyl]propanedioic acid is O=C(O)C(CCCCCOc1ccc2cc(-c3nc(-c4ccccc4)cc(=O)[nH]3)ccc2c1)C(=O)O.
What is the InChIKey of 2-[5-[6-(6-oxo-4-phenyl-1H-pyrimidin-2-yl)naphthalen-2-yl]oxypentyl]propanedioic acid?
The InChIKey is TUUZZFQJVPSKIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N2O6/c31-25-17-24(18-7-3-1-4-8-18)29-26(30-25)21-11-10-20-16-22(13-12-19(20)15-21)36-14-6-2-5-9-23(27(32)33)28(34)35/h1,3-4,7-8,10-13,15-17,23H,2,5-6,9,14H2,(H,32,33)(H,34,35)(H,29,30,31).
What are the key properties of 2-[5-[6-(6-oxo-4-phenyl-1H-pyrimidin-2-yl)naphthalen-2-yl]oxypentyl]propanedioic acid?
2-[5-[6-(6-oxo-4-phenyl-1H-pyrimidin-2-yl)naphthalen-2-yl]oxypentyl]propanedioic acid has a molecular weight of 486.52 g/mol, XLogP of 4.98, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[6-(6-oxo-4-phenyl-1H-pyrimidin-2-yl)naphthalen-2-yl]oxypentyl]propanedioic acid is sourced from PubChem (CID 135973405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).