ethyl 1-[3-[6-chloro-1-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-ethoxycarbonyl-3-(hydroxymethyl)pyrrolidin-1-yl]methyl]phenoxy]methyl]-6-methyl-5-phenylcyclohexa-2,4-dien-1-yl]oxypropyl]-3-(hydroxymethyl)pyrrolidine-3-carboxylate

C47H56Cl2N4O9 — CID 175340812

About ethyl 1-[3-[6-chloro-1-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-ethoxycarbonyl-3-(hydroxymethyl)pyrrolidin-1-yl]methyl]phenoxy]methyl]-6-methyl-5-phenylcyclohexa-2,4-dien-1-yl]oxypropyl]-3-(hydroxymethyl)pyrrolidine-3-carboxylate

ethyl 1-[3-[6-chloro-1-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-ethoxycarbonyl-3-(hydroxymethyl)pyrrolidin-1-yl]methyl]phenoxy]methyl]-6-methyl-5-phenylcyclohexa-2,4-dien-1-yl]oxypropyl]-3-(hydroxymethyl)pyrrolidine-3-carboxylate (PubChem CID 175340812) has the molecular formula C47H56Cl2N4O9 and a molecular weight of 891.89 g/mol. Its IUPAC name is ethyl 1-[3-[6-chloro-1-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-ethoxycarbonyl-3-(hydroxymethyl)pyrrolidin-1-yl]methyl]phenoxy]methyl]-6-methyl-5-phenylcyclohexa-2,4-dien-1-yl]oxypropyl]-3-(hydroxymethyl)pyrrolidine-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 1-[3-[6-chloro-1-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-ethoxycarbonyl-3-(hydroxymethyl)pyrrolidin-1-yl]methyl]phenoxy]methyl]-6-methyl-5-phenylcyclohexa-2,4-dien-1-yl]oxypropyl]-3-(hydroxymethyl)pyrrolidine-3-carboxylate
• PubChem CID: 175340812
• Molecular Formula: C47H56Cl2N4O9
• Molecular Weight: 891.89 g/mol
• Exact Mass: 890.34
• IUPAC Name: ethyl 1-[3-[6-chloro-1-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-ethoxycarbonyl-3-(hydroxymethyl)pyrrolidin-1-yl]methyl]phenoxy]methyl]-6-methyl-5-phenylcyclohexa-2,4-dien-1-yl]oxypropyl]-3-(hydroxymethyl)pyrrolidine-3-carboxylate
• SMILES: CCOC(=O)C1(CO)CCN(CCCOC2(COc3cc(OCc4cncc(C#N)c4)c(CN4CCC(CO)(C(=O)OCC)C4)cc3Cl)C=CC=C(c3ccccc3)C2(C)Cl)C1
• InChI: InChI=1S/C47H56Cl2N4O9/c1-4-58-42(56)45(31-54)15-18-52(29-45)17-10-20-62-47(14-9-13-38(44(47,3)49)36-11-7-6-8-12-36)33-61-41-23-40(60-28-35-21-34(24-50)25-51-26-35)37(22-39(41)48)27-53-19-16-46(30-53,32-55)43(57)59-5-2/h6-9,11-14,21-23,25-26,54-55H,4-5,10,15-20,27-33H2,1-3H3
• InChIKey: UJEXDDSFSDFCAT-UHFFFAOYSA-N
• XLogP: 6.36
• TPSA: 163.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 20
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	891.89
LogP ≤ 5	6.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[3-[6-chloro-1-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-ethoxycarbonyl-3-(hydroxymethyl)pyrrolidin-1-yl]methyl]phenoxy]methyl]-6-methyl-5-phenylcyclohexa-2,4-dien-1-yl]oxypropyl]-3-(hydroxymethyl)pyrrolidine-3-carboxylate?

The IUPAC name of ethyl 1-[3-[6-chloro-1-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-ethoxycarbonyl-3-(hydroxymethyl)pyrrolidin-1-yl]methyl]phenoxy]methyl]-6-methyl-5-phenylcyclohexa-2,4-dien-1-yl]oxypropyl]-3-(hydroxymethyl)pyrrolidine-3-carboxylate (CID 175340812) is ethyl 1-[3-[6-chloro-1-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-ethoxycarbonyl-3-(hydroxymethyl)pyrrolidin-1-yl]methyl]phenoxy]methyl]-6-methyl-5-phenylcyclohexa-2,4-dien-1-yl]oxypropyl]-3-(hydroxymethyl)pyrrolidine-3-carboxylate.

What is the SMILES notation for ethyl 1-[3-[6-chloro-1-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-ethoxycarbonyl-3-(hydroxymethyl)pyrrolidin-1-yl]methyl]phenoxy]methyl]-6-methyl-5-phenylcyclohexa-2,4-dien-1-yl]oxypropyl]-3-(hydroxymethyl)pyrrolidine-3-carboxylate?

The canonical SMILES for ethyl 1-[3-[6-chloro-1-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-ethoxycarbonyl-3-(hydroxymethyl)pyrrolidin-1-yl]methyl]phenoxy]methyl]-6-methyl-5-phenylcyclohexa-2,4-dien-1-yl]oxypropyl]-3-(hydroxymethyl)pyrrolidine-3-carboxylate is CCOC(=O)C1(CO)CCN(CCCOC2(COc3cc(OCc4cncc(C#N)c4)c(CN4CCC(CO)(C(=O)OCC)C4)cc3Cl)C=CC=C(c3ccccc3)C2(C)Cl)C1.

What is the InChIKey of ethyl 1-[3-[6-chloro-1-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-ethoxycarbonyl-3-(hydroxymethyl)pyrrolidin-1-yl]methyl]phenoxy]methyl]-6-methyl-5-phenylcyclohexa-2,4-dien-1-yl]oxypropyl]-3-(hydroxymethyl)pyrrolidine-3-carboxylate?

The InChIKey is UJEXDDSFSDFCAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H56Cl2N4O9/c1-4-58-42(56)45(31-54)15-18-52(29-45)17-10-20-62-47(14-9-13-38(44(47,3)49)36-11-7-6-8-12-36)33-61-41-23-40(60-28-35-21-34(24-50)25-51-26-35)37(22-39(41)48)27-53-19-16-46(30-53,32-55)43(57)59-5-2/h6-9,11-14,21-23,25-26,54-55H,4-5,10,15-20,27-33H2,1-3H3.

What are the key properties of ethyl 1-[3-[6-chloro-1-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-ethoxycarbonyl-3-(hydroxymethyl)pyrrolidin-1-yl]methyl]phenoxy]methyl]-6-methyl-5-phenylcyclohexa-2,4-dien-1-yl]oxypropyl]-3-(hydroxymethyl)pyrrolidine-3-carboxylate?

ethyl 1-[3-[6-chloro-1-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-ethoxycarbonyl-3-(hydroxymethyl)pyrrolidin-1-yl]methyl]phenoxy]methyl]-6-methyl-5-phenylcyclohexa-2,4-dien-1-yl]oxypropyl]-3-(hydroxymethyl)pyrrolidine-3-carboxylate has a molecular weight of 891.89 g/mol, XLogP of 6.36, 20 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 1-[3-[6-chloro-1-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-ethoxycarbonyl-3-(hydroxymethyl)pyrrolidin-1-yl]methyl]phenoxy]methyl]-6-methyl-5-phenylcyclohexa-2,4-dien-1-yl]oxypropyl]-3-(hydroxymethyl)pyrrolidine-3-carboxylate is sourced from PubChem (CID 175340812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).