(2S)-2-[10-fluoro-1,4-dimethyl-2-(4-methylphenyl)phenanthridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

C28H28FNO3 — CID 118563136

IUPAC(2S)-2-[10-fluoro-1,4-dimethyl-2-(4-methylphenyl)phenanthridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1ccc(-c2c([C@H](OC(C)(C)C)C(=O)O)c(C)c3ncc4cccc(F)c4c3c2C)cc1
InChIInChI=1S/C28H28FNO3/c1-15-10-12-18(13-11-15)21-16(2)22-24-19(8-7-9-20(24)29)14-30-25(22)17(3)23(21)26(27(31)32)33-28(4,5)6/h7-14,26H,1-6H3,(H,31,32)/t26-/m0/s1
InChIKeyADSUBNMFBZQNMI-SANMLTNESA-N
MW445.53 g/mol
LogP7.06
Rot. Bonds4

About (2S)-2-[10-fluoro-1,4-dimethyl-2-(4-methylphenyl)phenanthridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

(2S)-2-[10-fluoro-1,4-dimethyl-2-(4-methylphenyl)phenanthridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 118563136) has the molecular formula C28H28FNO3 and a molecular weight of 445.53 g/mol. Its IUPAC name is (2S)-2-[10-fluoro-1,4-dimethyl-2-(4-methylphenyl)phenanthridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

Compound Name(2S)-2-[10-fluoro-1,4-dimethyl-2-(4-methylphenyl)phenanthridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
PubChem CID118563136
Molecular FormulaC28H28FNO3
Molecular Weight445.53 g/mol
Exact Mass445.21
IUPAC Name(2S)-2-[10-fluoro-1,4-dimethyl-2-(4-methylphenyl)phenanthridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1ccc(-c2c([C@H](OC(C)(C)C)C(=O)O)c(C)c3ncc4cccc(F)c4c3c2C)cc1
InChIInChI=1S/C28H28FNO3/c1-15-10-12-18(13-11-15)21-16(2)22-24-19(8-7-9-20(24)29)14-30-25(22)17(3)23(21)26(27(31)32)33-28(4,5)6/h7-14,26H,1-6H3,(H,31,32)/t26-/m0/s1
InChIKeyADSUBNMFBZQNMI-SANMLTNESA-N
XLogP7.06
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.53
LogP ≤ 57.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[10-fluoro-1,4-dimethyl-2-(4-methylphenyl)phenanthridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The IUPAC name of (2S)-2-[10-fluoro-1,4-dimethyl-2-(4-methylphenyl)phenanthridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 118563136) is (2S)-2-[10-fluoro-1,4-dimethyl-2-(4-methylphenyl)phenanthridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.
What is the SMILES notation for (2S)-2-[10-fluoro-1,4-dimethyl-2-(4-methylphenyl)phenanthridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The canonical SMILES for (2S)-2-[10-fluoro-1,4-dimethyl-2-(4-methylphenyl)phenanthridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1ccc(-c2c([C@H](OC(C)(C)C)C(=O)O)c(C)c3ncc4cccc(F)c4c3c2C)cc1.
What is the InChIKey of (2S)-2-[10-fluoro-1,4-dimethyl-2-(4-methylphenyl)phenanthridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The InChIKey is ADSUBNMFBZQNMI-SANMLTNESA-N. The full InChI is InChI=1S/C28H28FNO3/c1-15-10-12-18(13-11-15)21-16(2)22-24-19(8-7-9-20(24)29)14-30-25(22)17(3)23(21)26(27(31)32)33-28(4,5)6/h7-14,26H,1-6H3,(H,31,32)/t26-/m0/s1.
What are the key properties of (2S)-2-[10-fluoro-1,4-dimethyl-2-(4-methylphenyl)phenanthridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
(2S)-2-[10-fluoro-1,4-dimethyl-2-(4-methylphenyl)phenanthridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 445.53 g/mol, XLogP of 7.06, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[10-fluoro-1,4-dimethyl-2-(4-methylphenyl)phenanthridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 118563136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).