4-[2-[1-[(2S)-3-[[1-(3-fluoro-4-methylphenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenoxy]-3-nitrobenzoic acid

C29H33FN2O7 — CID 67074569

About 4-[2-[1-[(2S)-3-[[1-(3-fluoro-4-methylphenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenoxy]-3-nitrobenzoic acid

4-[2-[1-[(2S)-3-[[1-(3-fluoro-4-methylphenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenoxy]-3-nitrobenzoic acid (PubChem CID 67074569) has the molecular formula C29H33FN2O7 and a molecular weight of 540.59 g/mol. Its IUPAC name is 4-[2-[1-[(2S)-3-[[1-(3-fluoro-4-methylphenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenoxy]-3-nitrobenzoic acid.

Molecular Properties

• Compound Name: 4-[2-[1-[(2S)-3-[[1-(3-fluoro-4-methylphenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenoxy]-3-nitrobenzoic acid
• PubChem CID: 67074569
• Molecular Formula: C29H33FN2O7
• Molecular Weight: 540.59 g/mol
• Exact Mass: 540.23
• IUPAC Name: 4-[2-[1-[(2S)-3-[[1-(3-fluoro-4-methylphenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenoxy]-3-nitrobenzoic acid
• SMILES: Cc1ccc(CC(C)(C)NC[C@H](O)COC(C)c2ccccc2Oc2ccc(C(=O)O)cc2[N+](=O)[O-])cc1F
• InChI: InChI=1S/C29H33FN2O7/c1-18-9-10-20(13-24(18)30)15-29(3,4)31-16-22(33)17-38-19(2)23-7-5-6-8-26(23)39-27-12-11-21(28(34)35)14-25(27)32(36)37/h5-14,19,22,31,33H,15-17H2,1-4H3,(H,34,35)/t19?,22-/m0/s1
• InChIKey: SAWATCACVYRQJZ-BPARTEKVSA-N
• XLogP: 5.58
• TPSA: 131.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.59
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[2-[1-[(2S)-3-[[1-(3-fluoro-4-methylphenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenoxy]-3-nitrobenzoic acid?

The IUPAC name of 4-[2-[1-[(2S)-3-[[1-(3-fluoro-4-methylphenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenoxy]-3-nitrobenzoic acid (CID 67074569) is 4-[2-[1-[(2S)-3-[[1-(3-fluoro-4-methylphenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenoxy]-3-nitrobenzoic acid.

What is the SMILES notation for 4-[2-[1-[(2S)-3-[[1-(3-fluoro-4-methylphenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenoxy]-3-nitrobenzoic acid?

The canonical SMILES for 4-[2-[1-[(2S)-3-[[1-(3-fluoro-4-methylphenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenoxy]-3-nitrobenzoic acid is Cc1ccc(CC(C)(C)NC[C@H](O)COC(C)c2ccccc2Oc2ccc(C(=O)O)cc2[N+](=O)[O-])cc1F.

What is the InChIKey of 4-[2-[1-[(2S)-3-[[1-(3-fluoro-4-methylphenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenoxy]-3-nitrobenzoic acid?

The InChIKey is SAWATCACVYRQJZ-BPARTEKVSA-N. The full InChI is InChI=1S/C29H33FN2O7/c1-18-9-10-20(13-24(18)30)15-29(3,4)31-16-22(33)17-38-19(2)23-7-5-6-8-26(23)39-27-12-11-21(28(34)35)14-25(27)32(36)37/h5-14,19,22,31,33H,15-17H2,1-4H3,(H,34,35)/t19?,22-/m0/s1.

What are the key properties of 4-[2-[1-[(2S)-3-[[1-(3-fluoro-4-methylphenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenoxy]-3-nitrobenzoic acid?

4-[2-[1-[(2S)-3-[[1-(3-fluoro-4-methylphenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenoxy]-3-nitrobenzoic acid has a molecular weight of 540.59 g/mol, XLogP of 5.58, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[1-[(2S)-3-[[1-(3-fluoro-4-methylphenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenoxy]-3-nitrobenzoic acid is sourced from PubChem (CID 67074569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).