(2S)-2-[(2-methylpropan-2-yl)oxy]-2-[1,4,5-trimethyl-2-(4-methylphenyl)-6H-phenanthridin-3-yl]acetic acid

C29H33NO3 — CID 118583830

IUPAC(2S)-2-[(2-methylpropan-2-yl)oxy]-2-[1,4,5-trimethyl-2-(4-methylphenyl)-6H-phenanthridin-3-yl]acetic acid
SMILESCc1ccc(-c2c(C)c3c(c(C)c2[C@H](OC(C)(C)C)C(=O)O)N(C)Cc2ccccc2-3)cc1
InChIInChI=1S/C29H33NO3/c1-17-12-14-20(15-13-17)23-18(2)24-22-11-9-8-10-21(22)16-30(7)26(24)19(3)25(23)27(28(31)32)33-29(4,5)6/h8-15,27H,16H2,1-7H3,(H,31,32)/t27-/m0/s1
InChIKeyQJSPMOOVWMFQPI-MHZLTWQESA-N
MW443.59 g/mol
LogP6.84
Rot. Bonds4

About (2S)-2-[(2-methylpropan-2-yl)oxy]-2-[1,4,5-trimethyl-2-(4-methylphenyl)-6H-phenanthridin-3-yl]acetic acid

(2S)-2-[(2-methylpropan-2-yl)oxy]-2-[1,4,5-trimethyl-2-(4-methylphenyl)-6H-phenanthridin-3-yl]acetic acid (PubChem CID 118583830) has the molecular formula C29H33NO3 and a molecular weight of 443.59 g/mol. Its IUPAC name is (2S)-2-[(2-methylpropan-2-yl)oxy]-2-[1,4,5-trimethyl-2-(4-methylphenyl)-6H-phenanthridin-3-yl]acetic acid.

Molecular Properties

Compound Name(2S)-2-[(2-methylpropan-2-yl)oxy]-2-[1,4,5-trimethyl-2-(4-methylphenyl)-6H-phenanthridin-3-yl]acetic acid
PubChem CID118583830
Molecular FormulaC29H33NO3
Molecular Weight443.59 g/mol
Exact Mass443.25
IUPAC Name(2S)-2-[(2-methylpropan-2-yl)oxy]-2-[1,4,5-trimethyl-2-(4-methylphenyl)-6H-phenanthridin-3-yl]acetic acid
SMILESCc1ccc(-c2c(C)c3c(c(C)c2[C@H](OC(C)(C)C)C(=O)O)N(C)Cc2ccccc2-3)cc1
InChIInChI=1S/C29H33NO3/c1-17-12-14-20(15-13-17)23-18(2)24-22-11-9-8-10-21(22)16-30(7)26(24)19(3)25(23)27(28(31)32)33-29(4,5)6/h8-15,27H,16H2,1-7H3,(H,31,32)/t27-/m0/s1
InChIKeyQJSPMOOVWMFQPI-MHZLTWQESA-N
XLogP6.84
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.59
LogP ≤ 56.84
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-[1,4,5-trimethyl-2-(4-methylphenyl)-6H-phenanthridin-3-yl]acetic acid?
The IUPAC name of (2S)-2-[(2-methylpropan-2-yl)oxy]-2-[1,4,5-trimethyl-2-(4-methylphenyl)-6H-phenanthridin-3-yl]acetic acid (CID 118583830) is (2S)-2-[(2-methylpropan-2-yl)oxy]-2-[1,4,5-trimethyl-2-(4-methylphenyl)-6H-phenanthridin-3-yl]acetic acid.
What is the SMILES notation for (2S)-2-[(2-methylpropan-2-yl)oxy]-2-[1,4,5-trimethyl-2-(4-methylphenyl)-6H-phenanthridin-3-yl]acetic acid?
The canonical SMILES for (2S)-2-[(2-methylpropan-2-yl)oxy]-2-[1,4,5-trimethyl-2-(4-methylphenyl)-6H-phenanthridin-3-yl]acetic acid is Cc1ccc(-c2c(C)c3c(c(C)c2[C@H](OC(C)(C)C)C(=O)O)N(C)Cc2ccccc2-3)cc1.
What is the InChIKey of (2S)-2-[(2-methylpropan-2-yl)oxy]-2-[1,4,5-trimethyl-2-(4-methylphenyl)-6H-phenanthridin-3-yl]acetic acid?
The InChIKey is QJSPMOOVWMFQPI-MHZLTWQESA-N. The full InChI is InChI=1S/C29H33NO3/c1-17-12-14-20(15-13-17)23-18(2)24-22-11-9-8-10-21(22)16-30(7)26(24)19(3)25(23)27(28(31)32)33-29(4,5)6/h8-15,27H,16H2,1-7H3,(H,31,32)/t27-/m0/s1.
What are the key properties of (2S)-2-[(2-methylpropan-2-yl)oxy]-2-[1,4,5-trimethyl-2-(4-methylphenyl)-6H-phenanthridin-3-yl]acetic acid?
(2S)-2-[(2-methylpropan-2-yl)oxy]-2-[1,4,5-trimethyl-2-(4-methylphenyl)-6H-phenanthridin-3-yl]acetic acid has a molecular weight of 443.59 g/mol, XLogP of 6.84, 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-[1,4,5-trimethyl-2-(4-methylphenyl)-6H-phenanthridin-3-yl]acetic acid is sourced from PubChem (CID 118583830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).