2-[2-[4-[(5,7-diethyl-2-oxo-3,4-dihydro-1,6-naphthyridin-1-yl)methyl]phenoxy]phenyl]acetic acid

C27H28N2O4 — CID 18952390

IUPAC2-[2-[4-[(5,7-diethyl-2-oxo-3,4-dihydro-1,6-naphthyridin-1-yl)methyl]phenoxy]phenyl]acetic acid
SMILESCCc1cc2c(c(CC)n1)CCC(=O)N2Cc1ccc(Oc2ccccc2CC(=O)O)cc1
InChIInChI=1S/C27H28N2O4/c1-3-20-16-24-22(23(4-2)28-20)13-14-26(30)29(24)17-18-9-11-21(12-10-18)33-25-8-6-5-7-19(25)15-27(31)32/h5-12,16H,3-4,13-15,17H2,1-2H3,(H,31,32)
InChIKeyDPNZUXURAFGUDN-UHFFFAOYSA-N
MW444.53 g/mol
LogP5.11
Rot. Bonds8

About 2-[2-[4-[(5,7-diethyl-2-oxo-3,4-dihydro-1,6-naphthyridin-1-yl)methyl]phenoxy]phenyl]acetic acid

2-[2-[4-[(5,7-diethyl-2-oxo-3,4-dihydro-1,6-naphthyridin-1-yl)methyl]phenoxy]phenyl]acetic acid (PubChem CID 18952390) has the molecular formula C27H28N2O4 and a molecular weight of 444.53 g/mol. Its IUPAC name is 2-[2-[4-[(5,7-diethyl-2-oxo-3,4-dihydro-1,6-naphthyridin-1-yl)methyl]phenoxy]phenyl]acetic acid.

Molecular Properties

Compound Name2-[2-[4-[(5,7-diethyl-2-oxo-3,4-dihydro-1,6-naphthyridin-1-yl)methyl]phenoxy]phenyl]acetic acid
PubChem CID18952390
Molecular FormulaC27H28N2O4
Molecular Weight444.53 g/mol
Exact Mass444.20
IUPAC Name2-[2-[4-[(5,7-diethyl-2-oxo-3,4-dihydro-1,6-naphthyridin-1-yl)methyl]phenoxy]phenyl]acetic acid
SMILESCCc1cc2c(c(CC)n1)CCC(=O)N2Cc1ccc(Oc2ccccc2CC(=O)O)cc1
InChIInChI=1S/C27H28N2O4/c1-3-20-16-24-22(23(4-2)28-20)13-14-26(30)29(24)17-18-9-11-21(12-10-18)33-25-8-6-5-7-19(25)15-27(31)32/h5-12,16H,3-4,13-15,17H2,1-2H3,(H,31,32)
InChIKeyDPNZUXURAFGUDN-UHFFFAOYSA-N
XLogP5.11
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.53
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[(5,7-diethyl-2-oxo-3,4-dihydro-1,6-naphthyridin-1-yl)methyl]phenoxy]phenyl]acetic acid?
The IUPAC name of 2-[2-[4-[(5,7-diethyl-2-oxo-3,4-dihydro-1,6-naphthyridin-1-yl)methyl]phenoxy]phenyl]acetic acid (CID 18952390) is 2-[2-[4-[(5,7-diethyl-2-oxo-3,4-dihydro-1,6-naphthyridin-1-yl)methyl]phenoxy]phenyl]acetic acid.
What is the SMILES notation for 2-[2-[4-[(5,7-diethyl-2-oxo-3,4-dihydro-1,6-naphthyridin-1-yl)methyl]phenoxy]phenyl]acetic acid?
The canonical SMILES for 2-[2-[4-[(5,7-diethyl-2-oxo-3,4-dihydro-1,6-naphthyridin-1-yl)methyl]phenoxy]phenyl]acetic acid is CCc1cc2c(c(CC)n1)CCC(=O)N2Cc1ccc(Oc2ccccc2CC(=O)O)cc1.
What is the InChIKey of 2-[2-[4-[(5,7-diethyl-2-oxo-3,4-dihydro-1,6-naphthyridin-1-yl)methyl]phenoxy]phenyl]acetic acid?
The InChIKey is DPNZUXURAFGUDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N2O4/c1-3-20-16-24-22(23(4-2)28-20)13-14-26(30)29(24)17-18-9-11-21(12-10-18)33-25-8-6-5-7-19(25)15-27(31)32/h5-12,16H,3-4,13-15,17H2,1-2H3,(H,31,32).
What are the key properties of 2-[2-[4-[(5,7-diethyl-2-oxo-3,4-dihydro-1,6-naphthyridin-1-yl)methyl]phenoxy]phenyl]acetic acid?
2-[2-[4-[(5,7-diethyl-2-oxo-3,4-dihydro-1,6-naphthyridin-1-yl)methyl]phenoxy]phenyl]acetic acid has a molecular weight of 444.53 g/mol, XLogP of 5.11, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-[(5,7-diethyl-2-oxo-3,4-dihydro-1,6-naphthyridin-1-yl)methyl]phenoxy]phenyl]acetic acid is sourced from PubChem (CID 18952390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).