2-[4-[1-[(2-methoxynaphthalene-1-carbonyl)amino]propan-2-yl]phenoxy]-2-methylpropanoic acid

C25H27NO5 — CID 71161540

IUPAC2-[4-[1-[(2-methoxynaphthalene-1-carbonyl)amino]propan-2-yl]phenoxy]-2-methylpropanoic acid
SMILESCOc1ccc2ccccc2c1C(=O)NCC(C)c1ccc(OC(C)(C)C(=O)O)cc1
InChIInChI=1S/C25H27NO5/c1-16(17-9-12-19(13-10-17)31-25(2,3)24(28)29)15-26-23(27)22-20-8-6-5-7-18(20)11-14-21(22)30-4/h5-14,16H,15H2,1-4H3,(H,26,27)(H,28,29)
InChIKeyNGYSIPSSIZQBKO-UHFFFAOYSA-N
MW421.49 g/mol
LogP4.62
Rot. Bonds8

About 2-[4-[1-[(2-methoxynaphthalene-1-carbonyl)amino]propan-2-yl]phenoxy]-2-methylpropanoic acid

2-[4-[1-[(2-methoxynaphthalene-1-carbonyl)amino]propan-2-yl]phenoxy]-2-methylpropanoic acid (PubChem CID 71161540) has the molecular formula C25H27NO5 and a molecular weight of 421.49 g/mol. Its IUPAC name is 2-[4-[1-[(2-methoxynaphthalene-1-carbonyl)amino]propan-2-yl]phenoxy]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[4-[1-[(2-methoxynaphthalene-1-carbonyl)amino]propan-2-yl]phenoxy]-2-methylpropanoic acid
PubChem CID71161540
Molecular FormulaC25H27NO5
Molecular Weight421.49 g/mol
Exact Mass421.19
IUPAC Name2-[4-[1-[(2-methoxynaphthalene-1-carbonyl)amino]propan-2-yl]phenoxy]-2-methylpropanoic acid
SMILESCOc1ccc2ccccc2c1C(=O)NCC(C)c1ccc(OC(C)(C)C(=O)O)cc1
InChIInChI=1S/C25H27NO5/c1-16(17-9-12-19(13-10-17)31-25(2,3)24(28)29)15-26-23(27)22-20-8-6-5-7-18(20)11-14-21(22)30-4/h5-14,16H,15H2,1-4H3,(H,26,27)(H,28,29)
InChIKeyNGYSIPSSIZQBKO-UHFFFAOYSA-N
XLogP4.62
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.49
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[1-[(2-methoxynaphthalene-1-carbonyl)amino]propan-2-yl]phenoxy]-2-methylpropanoic acid?
The IUPAC name of 2-[4-[1-[(2-methoxynaphthalene-1-carbonyl)amino]propan-2-yl]phenoxy]-2-methylpropanoic acid (CID 71161540) is 2-[4-[1-[(2-methoxynaphthalene-1-carbonyl)amino]propan-2-yl]phenoxy]-2-methylpropanoic acid.
What is the SMILES notation for 2-[4-[1-[(2-methoxynaphthalene-1-carbonyl)amino]propan-2-yl]phenoxy]-2-methylpropanoic acid?
The canonical SMILES for 2-[4-[1-[(2-methoxynaphthalene-1-carbonyl)amino]propan-2-yl]phenoxy]-2-methylpropanoic acid is COc1ccc2ccccc2c1C(=O)NCC(C)c1ccc(OC(C)(C)C(=O)O)cc1.
What is the InChIKey of 2-[4-[1-[(2-methoxynaphthalene-1-carbonyl)amino]propan-2-yl]phenoxy]-2-methylpropanoic acid?
The InChIKey is NGYSIPSSIZQBKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27NO5/c1-16(17-9-12-19(13-10-17)31-25(2,3)24(28)29)15-26-23(27)22-20-8-6-5-7-18(20)11-14-21(22)30-4/h5-14,16H,15H2,1-4H3,(H,26,27)(H,28,29).
What are the key properties of 2-[4-[1-[(2-methoxynaphthalene-1-carbonyl)amino]propan-2-yl]phenoxy]-2-methylpropanoic acid?
2-[4-[1-[(2-methoxynaphthalene-1-carbonyl)amino]propan-2-yl]phenoxy]-2-methylpropanoic acid has a molecular weight of 421.49 g/mol, XLogP of 4.62, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[1-[(2-methoxynaphthalene-1-carbonyl)amino]propan-2-yl]phenoxy]-2-methylpropanoic acid is sourced from PubChem (CID 71161540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).