[4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxycyclohexa-1,3-dien-1-yl] 4-(2-methylprop-2-enoylamino)benzoate

C31H31NO8 — CID 137454200

About [4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxycyclohexa-1,3-dien-1-yl] 4-(2-methylprop-2-enoylamino)benzoate

[4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxycyclohexa-1,3-dien-1-yl] 4-(2-methylprop-2-enoylamino)benzoate (PubChem CID 137454200) has the molecular formula C31H31NO8 and a molecular weight of 545.59 g/mol. Its IUPAC name is [4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxycyclohexa-1,3-dien-1-yl] 4-(2-methylprop-2-enoylamino)benzoate.

Molecular Properties

• Compound Name: [4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxycyclohexa-1,3-dien-1-yl] 4-(2-methylprop-2-enoylamino)benzoate
• PubChem CID: 137454200
• Molecular Formula: C31H31NO8
• Molecular Weight: 545.59 g/mol
• Exact Mass: 545.20
• IUPAC Name: [4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxycyclohexa-1,3-dien-1-yl] 4-(2-methylprop-2-enoylamino)benzoate
• SMILES: C=CC(=O)OCCCCOc1ccc(C(=O)OC2=CC=C(OC(=O)c3ccc(NC(=O)C(=C)C)cc3)CC2)cc1
• InChI: InChI=1S/C31H31NO8/c1-4-28(33)38-20-6-5-19-37-25-13-9-23(10-14-25)31(36)40-27-17-15-26(16-18-27)39-30(35)22-7-11-24(12-8-22)32-29(34)21(2)3/h4,7-15,17H,1-2,5-6,16,18-20H2,3H3,(H,32,34)
• InChIKey: FHUMULKRWXZHNY-UHFFFAOYSA-N
• XLogP: 5.66
• TPSA: 117.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.59
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxycyclohexa-1,3-dien-1-yl] 4-(2-methylprop-2-enoylamino)benzoate?

The IUPAC name of [4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxycyclohexa-1,3-dien-1-yl] 4-(2-methylprop-2-enoylamino)benzoate (CID 137454200) is [4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxycyclohexa-1,3-dien-1-yl] 4-(2-methylprop-2-enoylamino)benzoate.

What is the SMILES notation for [4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxycyclohexa-1,3-dien-1-yl] 4-(2-methylprop-2-enoylamino)benzoate?

The canonical SMILES for [4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxycyclohexa-1,3-dien-1-yl] 4-(2-methylprop-2-enoylamino)benzoate is C=CC(=O)OCCCCOc1ccc(C(=O)OC2=CC=C(OC(=O)c3ccc(NC(=O)C(=C)C)cc3)CC2)cc1.

What is the InChIKey of [4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxycyclohexa-1,3-dien-1-yl] 4-(2-methylprop-2-enoylamino)benzoate?

The InChIKey is FHUMULKRWXZHNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31NO8/c1-4-28(33)38-20-6-5-19-37-25-13-9-23(10-14-25)31(36)40-27-17-15-26(16-18-27)39-30(35)22-7-11-24(12-8-22)32-29(34)21(2)3/h4,7-15,17H,1-2,5-6,16,18-20H2,3H3,(H,32,34).

What are the key properties of [4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxycyclohexa-1,3-dien-1-yl] 4-(2-methylprop-2-enoylamino)benzoate?

[4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxycyclohexa-1,3-dien-1-yl] 4-(2-methylprop-2-enoylamino)benzoate has a molecular weight of 545.59 g/mol, XLogP of 5.66, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxycyclohexa-1,3-dien-1-yl] 4-(2-methylprop-2-enoylamino)benzoate is sourced from PubChem (CID 137454200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).