methyl 2-[4-[4-(5-methyl-4-oxohexoxy)phenyl]phenyl]-1,6-naphthyridine-4-carboxylate

C29H28N2O4 — CID 159798118

IUPACmethyl 2-[4-[4-(5-methyl-4-oxohexoxy)phenyl]phenyl]-1,6-naphthyridine-4-carboxylate
SMILESCOC(=O)c1cc(-c2ccc(-c3ccc(OCCCC(=O)C(C)C)cc3)cc2)nc2ccncc12
InChIInChI=1S/C29H28N2O4/c1-19(2)28(32)5-4-16-35-23-12-10-21(11-13-23)20-6-8-22(9-7-20)27-17-24(29(33)34-3)25-18-30-15-14-26(25)31-27/h6-15,17-19H,4-5,16H2,1-3H3
InChIKeyCKBIYNXUYUQSQX-UHFFFAOYSA-N
MW468.55 g/mol
LogP6.13
Rot. Bonds9

About methyl 2-[4-[4-(5-methyl-4-oxohexoxy)phenyl]phenyl]-1,6-naphthyridine-4-carboxylate

methyl 2-[4-[4-(5-methyl-4-oxohexoxy)phenyl]phenyl]-1,6-naphthyridine-4-carboxylate (PubChem CID 159798118) has the molecular formula C29H28N2O4 and a molecular weight of 468.55 g/mol. Its IUPAC name is methyl 2-[4-[4-(5-methyl-4-oxohexoxy)phenyl]phenyl]-1,6-naphthyridine-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-[4-[4-(5-methyl-4-oxohexoxy)phenyl]phenyl]-1,6-naphthyridine-4-carboxylate
PubChem CID159798118
Molecular FormulaC29H28N2O4
Molecular Weight468.55 g/mol
Exact Mass468.20
IUPAC Namemethyl 2-[4-[4-(5-methyl-4-oxohexoxy)phenyl]phenyl]-1,6-naphthyridine-4-carboxylate
SMILESCOC(=O)c1cc(-c2ccc(-c3ccc(OCCCC(=O)C(C)C)cc3)cc2)nc2ccncc12
InChIInChI=1S/C29H28N2O4/c1-19(2)28(32)5-4-16-35-23-12-10-21(11-13-23)20-6-8-22(9-7-20)27-17-24(29(33)34-3)25-18-30-15-14-26(25)31-27/h6-15,17-19H,4-5,16H2,1-3H3
InChIKeyCKBIYNXUYUQSQX-UHFFFAOYSA-N
XLogP6.13
TPSA78.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.55
LogP ≤ 56.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[4-(5-methyl-4-oxohexoxy)phenyl]phenyl]-1,6-naphthyridine-4-carboxylate?
The IUPAC name of methyl 2-[4-[4-(5-methyl-4-oxohexoxy)phenyl]phenyl]-1,6-naphthyridine-4-carboxylate (CID 159798118) is methyl 2-[4-[4-(5-methyl-4-oxohexoxy)phenyl]phenyl]-1,6-naphthyridine-4-carboxylate.
What is the SMILES notation for methyl 2-[4-[4-(5-methyl-4-oxohexoxy)phenyl]phenyl]-1,6-naphthyridine-4-carboxylate?
The canonical SMILES for methyl 2-[4-[4-(5-methyl-4-oxohexoxy)phenyl]phenyl]-1,6-naphthyridine-4-carboxylate is COC(=O)c1cc(-c2ccc(-c3ccc(OCCCC(=O)C(C)C)cc3)cc2)nc2ccncc12.
What is the InChIKey of methyl 2-[4-[4-(5-methyl-4-oxohexoxy)phenyl]phenyl]-1,6-naphthyridine-4-carboxylate?
The InChIKey is CKBIYNXUYUQSQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N2O4/c1-19(2)28(32)5-4-16-35-23-12-10-21(11-13-23)20-6-8-22(9-7-20)27-17-24(29(33)34-3)25-18-30-15-14-26(25)31-27/h6-15,17-19H,4-5,16H2,1-3H3.
What are the key properties of methyl 2-[4-[4-(5-methyl-4-oxohexoxy)phenyl]phenyl]-1,6-naphthyridine-4-carboxylate?
methyl 2-[4-[4-(5-methyl-4-oxohexoxy)phenyl]phenyl]-1,6-naphthyridine-4-carboxylate has a molecular weight of 468.55 g/mol, XLogP of 6.13, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[4-(5-methyl-4-oxohexoxy)phenyl]phenyl]-1,6-naphthyridine-4-carboxylate is sourced from PubChem (CID 159798118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).