ethyl 2-[2,3-dichloro-4-[(2R,3R)-4-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-3-hydroxybutan-2-yl]oxyphenyl]propanoate

C28H37Cl2NO4 — CID 142675392

About ethyl 2-[2,3-dichloro-4-[(2R,3R)-4-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-3-hydroxybutan-2-yl]oxyphenyl]propanoate

ethyl 2-[2,3-dichloro-4-[(2R,3R)-4-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-3-hydroxybutan-2-yl]oxyphenyl]propanoate (PubChem CID 142675392) has the molecular formula C28H37Cl2NO4 and a molecular weight of 522.51 g/mol. Its IUPAC name is ethyl 2-[2,3-dichloro-4-[(2R,3R)-4-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-3-hydroxybutan-2-yl]oxyphenyl]propanoate.

Molecular Properties

• Compound Name: ethyl 2-[2,3-dichloro-4-[(2R,3R)-4-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-3-hydroxybutan-2-yl]oxyphenyl]propanoate
• PubChem CID: 142675392
• Molecular Formula: C28H37Cl2NO4
• Molecular Weight: 522.51 g/mol
• Exact Mass: 521.21
• IUPAC Name: ethyl 2-[2,3-dichloro-4-[(2R,3R)-4-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-3-hydroxybutan-2-yl]oxyphenyl]propanoate
• SMILES: CCOC(=O)C(C)c1ccc(O[C@H](C)[C@H](O)CNC(C)(C)CC2Cc3ccccc3C2)c(Cl)c1Cl
• InChI: InChI=1S/C28H37Cl2NO4/c1-6-34-27(33)17(2)22-11-12-24(26(30)25(22)29)35-18(3)23(32)16-31-28(4,5)15-19-13-20-9-7-8-10-21(20)14-19/h7-12,17-19,23,31-32H,6,13-16H2,1-5H3/t17?,18-,23-/m1/s1
• InChIKey: LDTIYJOMCUNVOE-ZAZMHIJSSA-N
• XLogP: 5.96
• TPSA: 67.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.51
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2,3-dichloro-4-[(2R,3R)-4-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-3-hydroxybutan-2-yl]oxyphenyl]propanoate?

The IUPAC name of ethyl 2-[2,3-dichloro-4-[(2R,3R)-4-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-3-hydroxybutan-2-yl]oxyphenyl]propanoate (CID 142675392) is ethyl 2-[2,3-dichloro-4-[(2R,3R)-4-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-3-hydroxybutan-2-yl]oxyphenyl]propanoate.

What is the SMILES notation for ethyl 2-[2,3-dichloro-4-[(2R,3R)-4-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-3-hydroxybutan-2-yl]oxyphenyl]propanoate?

The canonical SMILES for ethyl 2-[2,3-dichloro-4-[(2R,3R)-4-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-3-hydroxybutan-2-yl]oxyphenyl]propanoate is CCOC(=O)C(C)c1ccc(O[C@H](C)[C@H](O)CNC(C)(C)CC2Cc3ccccc3C2)c(Cl)c1Cl.

What is the InChIKey of ethyl 2-[2,3-dichloro-4-[(2R,3R)-4-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-3-hydroxybutan-2-yl]oxyphenyl]propanoate?

The InChIKey is LDTIYJOMCUNVOE-ZAZMHIJSSA-N. The full InChI is InChI=1S/C28H37Cl2NO4/c1-6-34-27(33)17(2)22-11-12-24(26(30)25(22)29)35-18(3)23(32)16-31-28(4,5)15-19-13-20-9-7-8-10-21(20)14-19/h7-12,17-19,23,31-32H,6,13-16H2,1-5H3/t17?,18-,23-/m1/s1.

What are the key properties of ethyl 2-[2,3-dichloro-4-[(2R,3R)-4-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-3-hydroxybutan-2-yl]oxyphenyl]propanoate?

ethyl 2-[2,3-dichloro-4-[(2R,3R)-4-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-3-hydroxybutan-2-yl]oxyphenyl]propanoate has a molecular weight of 522.51 g/mol, XLogP of 5.96, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[2,3-dichloro-4-[(2R,3R)-4-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-3-hydroxybutan-2-yl]oxyphenyl]propanoate is sourced from PubChem (CID 142675392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).