3-[2-[3-[1-(4-fluoro-3-methoxyphenyl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-3,4-dihydro-2H-chromen-4-yl]-2,6-dimethylbenzoic acid

C35H42FNO6 — CID 123585109

About 3-[2-[3-[1-(4-fluoro-3-methoxyphenyl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-3,4-dihydro-2H-chromen-4-yl]-2,6-dimethylbenzoic acid

3-[2-[3-[1-(4-fluoro-3-methoxyphenyl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-3,4-dihydro-2H-chromen-4-yl]-2,6-dimethylbenzoic acid (PubChem CID 123585109) has the molecular formula C35H42FNO6 and a molecular weight of 591.72 g/mol. Its IUPAC name is 3-[2-[3-[1-(4-fluoro-3-methoxyphenyl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-3,4-dihydro-2H-chromen-4-yl]-2,6-dimethylbenzoic acid.

Molecular Properties

• Compound Name: 3-[2-[3-[1-(4-fluoro-3-methoxyphenyl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-3,4-dihydro-2H-chromen-4-yl]-2,6-dimethylbenzoic acid
• PubChem CID: 123585109
• Molecular Formula: C35H42FNO6
• Molecular Weight: 591.72 g/mol
• Exact Mass: 591.30
• IUPAC Name: 3-[2-[3-[1-(4-fluoro-3-methoxyphenyl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-3,4-dihydro-2H-chromen-4-yl]-2,6-dimethylbenzoic acid
• SMILES: COc1cc(C(C)N(CCCC2CC(c3ccc(C)c(C(=O)O)c3C)c3ccccc3O2)C(=O)OC(C)(C)C)ccc1F
• InChI: InChI=1S/C35H42FNO6/c1-21-14-16-26(22(2)32(21)33(38)39)28-20-25(42-30-13-9-8-12-27(28)30)11-10-18-37(34(40)43-35(4,5)6)23(3)24-15-17-29(36)31(19-24)41-7/h8-9,12-17,19,23,25,28H,10-11,18,20H2,1-7H3,(H,38,39)
• InChIKey: HUMGIRISFYZKKW-UHFFFAOYSA-N
• XLogP: 8.21
• TPSA: 85.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.72
LogP ≤ 5	8.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[2-[3-[1-(4-fluoro-3-methoxyphenyl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-3,4-dihydro-2H-chromen-4-yl]-2,6-dimethylbenzoic acid?

The IUPAC name of 3-[2-[3-[1-(4-fluoro-3-methoxyphenyl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-3,4-dihydro-2H-chromen-4-yl]-2,6-dimethylbenzoic acid (CID 123585109) is 3-[2-[3-[1-(4-fluoro-3-methoxyphenyl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-3,4-dihydro-2H-chromen-4-yl]-2,6-dimethylbenzoic acid.

What is the SMILES notation for 3-[2-[3-[1-(4-fluoro-3-methoxyphenyl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-3,4-dihydro-2H-chromen-4-yl]-2,6-dimethylbenzoic acid?

The canonical SMILES for 3-[2-[3-[1-(4-fluoro-3-methoxyphenyl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-3,4-dihydro-2H-chromen-4-yl]-2,6-dimethylbenzoic acid is COc1cc(C(C)N(CCCC2CC(c3ccc(C)c(C(=O)O)c3C)c3ccccc3O2)C(=O)OC(C)(C)C)ccc1F.

What is the InChIKey of 3-[2-[3-[1-(4-fluoro-3-methoxyphenyl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-3,4-dihydro-2H-chromen-4-yl]-2,6-dimethylbenzoic acid?

The InChIKey is HUMGIRISFYZKKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H42FNO6/c1-21-14-16-26(22(2)32(21)33(38)39)28-20-25(42-30-13-9-8-12-27(28)30)11-10-18-37(34(40)43-35(4,5)6)23(3)24-15-17-29(36)31(19-24)41-7/h8-9,12-17,19,23,25,28H,10-11,18,20H2,1-7H3,(H,38,39).

What are the key properties of 3-[2-[3-[1-(4-fluoro-3-methoxyphenyl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-3,4-dihydro-2H-chromen-4-yl]-2,6-dimethylbenzoic acid?

3-[2-[3-[1-(4-fluoro-3-methoxyphenyl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-3,4-dihydro-2H-chromen-4-yl]-2,6-dimethylbenzoic acid has a molecular weight of 591.72 g/mol, XLogP of 8.21, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[3-[1-(4-fluoro-3-methoxyphenyl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-3,4-dihydro-2H-chromen-4-yl]-2,6-dimethylbenzoic acid is sourced from PubChem (CID 123585109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).