[4-[5-[4-[2-(hydroxymethyl)-4-[(E)-prop-1-enyl]-2,3-dihydropyrrole-1-carbonyl]-2-methoxy-5-nitrophenoxy]pentoxy]-5-methoxy-2-nitrophenyl]-[2-(hydroxymethyl)-4-[(E)-prop-1-enyl]-2,3-dihydropyrrol-1-yl]methanone

C37H44N4O12 — CID 88899169

About [4-[5-[4-[2-(hydroxymethyl)-4-[(E)-prop-1-enyl]-2,3-dihydropyrrole-1-carbonyl]-2-methoxy-5-nitrophenoxy]pentoxy]-5-methoxy-2-nitrophenyl]-[2-(hydroxymethyl)-4-[(E)-prop-1-enyl]-2,3-dihydropyrrol-1-yl]methanone

[4-[5-[4-[2-(hydroxymethyl)-4-[(E)-prop-1-enyl]-2,3-dihydropyrrole-1-carbonyl]-2-methoxy-5-nitrophenoxy]pentoxy]-5-methoxy-2-nitrophenyl]-[2-(hydroxymethyl)-4-[(E)-prop-1-enyl]-2,3-dihydropyrrol-1-yl]methanone (PubChem CID 88899169) has the molecular formula C37H44N4O12 and a molecular weight of 736.77 g/mol. Its IUPAC name is [4-[5-[4-[2-(hydroxymethyl)-4-[(E)-prop-1-enyl]-2,3-dihydropyrrole-1-carbonyl]-2-methoxy-5-nitrophenoxy]pentoxy]-5-methoxy-2-nitrophenyl]-[2-(hydroxymethyl)-4-[(E)-prop-1-enyl]-2,3-dihydropyrrol-1-yl]methanone.

Molecular Properties

• Compound Name: [4-[5-[4-[2-(hydroxymethyl)-4-[(E)-prop-1-enyl]-2,3-dihydropyrrole-1-carbonyl]-2-methoxy-5-nitrophenoxy]pentoxy]-5-methoxy-2-nitrophenyl]-[2-(hydroxymethyl)-4-[(E)-prop-1-enyl]-2,3-dihydropyrrol-1-yl]methanone
• PubChem CID: 88899169
• Molecular Formula: C37H44N4O12
• Molecular Weight: 736.77 g/mol
• Exact Mass: 736.30
• IUPAC Name: [4-[5-[4-[2-(hydroxymethyl)-4-[(E)-prop-1-enyl]-2,3-dihydropyrrole-1-carbonyl]-2-methoxy-5-nitrophenoxy]pentoxy]-5-methoxy-2-nitrophenyl]-[2-(hydroxymethyl)-4-[(E)-prop-1-enyl]-2,3-dihydropyrrol-1-yl]methanone
• SMILES: C/C=C/C1=CN(C(=O)c2cc(OC)c(OCCCCCOc3cc([N+](=O)[O-])c(C(=O)N4C=C(/C=C/C)CC4CO)cc3OC)cc2[N+](=O)[O-])C(CO)C1
• InChI: InChI=1S/C37H44N4O12/c1-5-10-24-14-26(22-42)38(20-24)36(44)28-16-32(50-3)34(18-30(28)40(46)47)52-12-8-7-9-13-53-35-19-31(41(48)49)29(17-33(35)51-4)37(45)39-21-25(11-6-2)15-27(39)23-43/h5-6,10-11,16-21,26-27,42-43H,7-9,12-15,22-23H2,1-4H3/b10-5+,11-6+
• InChIKey: UDTDRQJBPSMBDF-YOYBCKCWSA-N
• XLogP: 5.48
• TPSA: 204.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 18
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	736.77
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[5-[4-[2-(hydroxymethyl)-4-[(E)-prop-1-enyl]-2,3-dihydropyrrole-1-carbonyl]-2-methoxy-5-nitrophenoxy]pentoxy]-5-methoxy-2-nitrophenyl]-[2-(hydroxymethyl)-4-[(E)-prop-1-enyl]-2,3-dihydropyrrol-1-yl]methanone?

The IUPAC name of [4-[5-[4-[2-(hydroxymethyl)-4-[(E)-prop-1-enyl]-2,3-dihydropyrrole-1-carbonyl]-2-methoxy-5-nitrophenoxy]pentoxy]-5-methoxy-2-nitrophenyl]-[2-(hydroxymethyl)-4-[(E)-prop-1-enyl]-2,3-dihydropyrrol-1-yl]methanone (CID 88899169) is [4-[5-[4-[2-(hydroxymethyl)-4-[(E)-prop-1-enyl]-2,3-dihydropyrrole-1-carbonyl]-2-methoxy-5-nitrophenoxy]pentoxy]-5-methoxy-2-nitrophenyl]-[2-(hydroxymethyl)-4-[(E)-prop-1-enyl]-2,3-dihydropyrrol-1-yl]methanone.

What is the SMILES notation for [4-[5-[4-[2-(hydroxymethyl)-4-[(E)-prop-1-enyl]-2,3-dihydropyrrole-1-carbonyl]-2-methoxy-5-nitrophenoxy]pentoxy]-5-methoxy-2-nitrophenyl]-[2-(hydroxymethyl)-4-[(E)-prop-1-enyl]-2,3-dihydropyrrol-1-yl]methanone?

The canonical SMILES for [4-[5-[4-[2-(hydroxymethyl)-4-[(E)-prop-1-enyl]-2,3-dihydropyrrole-1-carbonyl]-2-methoxy-5-nitrophenoxy]pentoxy]-5-methoxy-2-nitrophenyl]-[2-(hydroxymethyl)-4-[(E)-prop-1-enyl]-2,3-dihydropyrrol-1-yl]methanone is C/C=C/C1=CN(C(=O)c2cc(OC)c(OCCCCCOc3cc([N+](=O)[O-])c(C(=O)N4C=C(/C=C/C)CC4CO)cc3OC)cc2[N+](=O)[O-])C(CO)C1.

What is the InChIKey of [4-[5-[4-[2-(hydroxymethyl)-4-[(E)-prop-1-enyl]-2,3-dihydropyrrole-1-carbonyl]-2-methoxy-5-nitrophenoxy]pentoxy]-5-methoxy-2-nitrophenyl]-[2-(hydroxymethyl)-4-[(E)-prop-1-enyl]-2,3-dihydropyrrol-1-yl]methanone?

The InChIKey is UDTDRQJBPSMBDF-YOYBCKCWSA-N. The full InChI is InChI=1S/C37H44N4O12/c1-5-10-24-14-26(22-42)38(20-24)36(44)28-16-32(50-3)34(18-30(28)40(46)47)52-12-8-7-9-13-53-35-19-31(41(48)49)29(17-33(35)51-4)37(45)39-21-25(11-6-2)15-27(39)23-43/h5-6,10-11,16-21,26-27,42-43H,7-9,12-15,22-23H2,1-4H3/b10-5+,11-6+.

What are the key properties of [4-[5-[4-[2-(hydroxymethyl)-4-[(E)-prop-1-enyl]-2,3-dihydropyrrole-1-carbonyl]-2-methoxy-5-nitrophenoxy]pentoxy]-5-methoxy-2-nitrophenyl]-[2-(hydroxymethyl)-4-[(E)-prop-1-enyl]-2,3-dihydropyrrol-1-yl]methanone?

[4-[5-[4-[2-(hydroxymethyl)-4-[(E)-prop-1-enyl]-2,3-dihydropyrrole-1-carbonyl]-2-methoxy-5-nitrophenoxy]pentoxy]-5-methoxy-2-nitrophenyl]-[2-(hydroxymethyl)-4-[(E)-prop-1-enyl]-2,3-dihydropyrrol-1-yl]methanone has a molecular weight of 736.77 g/mol, XLogP of 5.48, 18 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[5-[4-[2-(hydroxymethyl)-4-[(E)-prop-1-enyl]-2,3-dihydropyrrole-1-carbonyl]-2-methoxy-5-nitrophenoxy]pentoxy]-5-methoxy-2-nitrophenyl]-[2-(hydroxymethyl)-4-[(E)-prop-1-enyl]-2,3-dihydropyrrol-1-yl]methanone is sourced from PubChem (CID 88899169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).