(2S)-2-[(2-methylpropan-2-yl)oxy]-2-(3-methyl-1-quinolin-3-ylnaphthalen-2-yl)acetic acid

C26H25NO3 — CID 56601913

IUPAC(2S)-2-[(2-methylpropan-2-yl)oxy]-2-(3-methyl-1-quinolin-3-ylnaphthalen-2-yl)acetic acid
SMILESCc1cc2ccccc2c(-c2cnc3ccccc3c2)c1[C@H](OC(C)(C)C)C(=O)O
InChIInChI=1S/C26H25NO3/c1-16-13-17-9-5-7-11-20(17)23(22(16)24(25(28)29)30-26(2,3)4)19-14-18-10-6-8-12-21(18)27-15-19/h5-15,24H,1-4H3,(H,28,29)/t24-/m0/s1
InChIKeyCFWYTMBLSCTVKN-DEOSSOPVSA-N
MW399.49 g/mol
LogP6.30
Rot. Bonds4

About (2S)-2-[(2-methylpropan-2-yl)oxy]-2-(3-methyl-1-quinolin-3-ylnaphthalen-2-yl)acetic acid

(2S)-2-[(2-methylpropan-2-yl)oxy]-2-(3-methyl-1-quinolin-3-ylnaphthalen-2-yl)acetic acid (PubChem CID 56601913) has the molecular formula C26H25NO3 and a molecular weight of 399.49 g/mol. Its IUPAC name is (2S)-2-[(2-methylpropan-2-yl)oxy]-2-(3-methyl-1-quinolin-3-ylnaphthalen-2-yl)acetic acid.

Molecular Properties

Compound Name(2S)-2-[(2-methylpropan-2-yl)oxy]-2-(3-methyl-1-quinolin-3-ylnaphthalen-2-yl)acetic acid
PubChem CID56601913
Molecular FormulaC26H25NO3
Molecular Weight399.49 g/mol
Exact Mass399.18
IUPAC Name(2S)-2-[(2-methylpropan-2-yl)oxy]-2-(3-methyl-1-quinolin-3-ylnaphthalen-2-yl)acetic acid
SMILESCc1cc2ccccc2c(-c2cnc3ccccc3c2)c1[C@H](OC(C)(C)C)C(=O)O
InChIInChI=1S/C26H25NO3/c1-16-13-17-9-5-7-11-20(17)23(22(16)24(25(28)29)30-26(2,3)4)19-14-18-10-6-8-12-21(18)27-15-19/h5-15,24H,1-4H3,(H,28,29)/t24-/m0/s1
InChIKeyCFWYTMBLSCTVKN-DEOSSOPVSA-N
XLogP6.30
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.49
LogP ≤ 56.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-methylpropan-2-yl)oxy]-2-(3-methyl-1-quinolin-3-ylnaphthalen-2-yl)acetic acid?
The IUPAC name of (2S)-2-[(2-methylpropan-2-yl)oxy]-2-(3-methyl-1-quinolin-3-ylnaphthalen-2-yl)acetic acid (CID 56601913) is (2S)-2-[(2-methylpropan-2-yl)oxy]-2-(3-methyl-1-quinolin-3-ylnaphthalen-2-yl)acetic acid.
What is the SMILES notation for (2S)-2-[(2-methylpropan-2-yl)oxy]-2-(3-methyl-1-quinolin-3-ylnaphthalen-2-yl)acetic acid?
The canonical SMILES for (2S)-2-[(2-methylpropan-2-yl)oxy]-2-(3-methyl-1-quinolin-3-ylnaphthalen-2-yl)acetic acid is Cc1cc2ccccc2c(-c2cnc3ccccc3c2)c1[C@H](OC(C)(C)C)C(=O)O.
What is the InChIKey of (2S)-2-[(2-methylpropan-2-yl)oxy]-2-(3-methyl-1-quinolin-3-ylnaphthalen-2-yl)acetic acid?
The InChIKey is CFWYTMBLSCTVKN-DEOSSOPVSA-N. The full InChI is InChI=1S/C26H25NO3/c1-16-13-17-9-5-7-11-20(17)23(22(16)24(25(28)29)30-26(2,3)4)19-14-18-10-6-8-12-21(18)27-15-19/h5-15,24H,1-4H3,(H,28,29)/t24-/m0/s1.
What are the key properties of (2S)-2-[(2-methylpropan-2-yl)oxy]-2-(3-methyl-1-quinolin-3-ylnaphthalen-2-yl)acetic acid?
(2S)-2-[(2-methylpropan-2-yl)oxy]-2-(3-methyl-1-quinolin-3-ylnaphthalen-2-yl)acetic acid has a molecular weight of 399.49 g/mol, XLogP of 6.30, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2-methylpropan-2-yl)oxy]-2-(3-methyl-1-quinolin-3-ylnaphthalen-2-yl)acetic acid is sourced from PubChem (CID 56601913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).