bicyclo[2.2.0]hexa-1,3,5-triene;2,5-bis[[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxy]benzoic acid;4-ethynylbenzamide

C54H53NO13 — CID 175185614

About bicyclo[2.2.0]hexa-1,3,5-triene;2,5-bis[[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxy]benzoic acid;4-ethynylbenzamide

bicyclo[2.2.0]hexa-1,3,5-triene;2,5-bis[[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxy]benzoic acid;4-ethynylbenzamide (PubChem CID 175185614) has the molecular formula C54H53NO13 and a molecular weight of 924.01 g/mol. Its IUPAC name is bicyclo[2.2.0]hexa-1,3,5-triene;2,5-bis[[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxy]benzoic acid;4-ethynylbenzamide.

Molecular Properties

• Compound Name: bicyclo[2.2.0]hexa-1,3,5-triene;2,5-bis[[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxy]benzoic acid;4-ethynylbenzamide
• PubChem CID: 175185614
• Molecular Formula: C54H53NO13
• Molecular Weight: 924.01 g/mol
• Exact Mass: 923.35
• IUPAC Name: bicyclo[2.2.0]hexa-1,3,5-triene;2,5-bis[[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxy]benzoic acid;4-ethynylbenzamide
• SMILES: C#Cc1ccc(C(N)=O)cc1.C=CC(=O)OCCCCCCOc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(OCCCCCCOC(=O)C=C)cc3)c(C(=O)O)c2)cc1.c1cc2ccc1-2
• InChI: InChI=1S/C39H42O12.C9H7NO.C6H4/c1-3-35(40)48-25-11-7-5-9-23-46-30-17-13-28(14-18-30)38(44)50-32-21-22-34(33(27-32)37(42)43)51-39(45)29-15-19-31(20-16-29)47-24-10-6-8-12-26-49-36(41)4-2;1-2-7-3-5-8(6-4-7)9(10)11;1-2-6-4-3-5(1)6/h3-4,13-22,27H,1-2,5-12,23-26H2,(H,42,43);1,3-6H,(H2,10,11);1-4H
• InChIKey: VYPVPJHBRBPUFO-UHFFFAOYSA-N
• XLogP: 9.59
• TPSA: 204.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 24
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	924.01
LogP ≤ 5	9.59
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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bicyclo[2.2.0]hexa-1,3,5-triene;2,5-bis[[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxy]benzoic acid;4-ethynylbenzamide?

The IUPAC name of bicyclo[2.2.0]hexa-1,3,5-triene;2,5-bis[[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxy]benzoic acid;4-ethynylbenzamide (CID 175185614) is bicyclo[2.2.0]hexa-1,3,5-triene;2,5-bis[[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxy]benzoic acid;4-ethynylbenzamide.

What is the SMILES notation for bicyclo[2.2.0]hexa-1,3,5-triene;2,5-bis[[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxy]benzoic acid;4-ethynylbenzamide?

The canonical SMILES for bicyclo[2.2.0]hexa-1,3,5-triene;2,5-bis[[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxy]benzoic acid;4-ethynylbenzamide is C#Cc1ccc(C(N)=O)cc1.C=CC(=O)OCCCCCCOc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(OCCCCCCOC(=O)C=C)cc3)c(C(=O)O)c2)cc1.c1cc2ccc1-2.

What is the InChIKey of bicyclo[2.2.0]hexa-1,3,5-triene;2,5-bis[[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxy]benzoic acid;4-ethynylbenzamide?

The InChIKey is VYPVPJHBRBPUFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H42O12.C9H7NO.C6H4/c1-3-35(40)48-25-11-7-5-9-23-46-30-17-13-28(14-18-30)38(44)50-32-21-22-34(33(27-32)37(42)43)51-39(45)29-15-19-31(20-16-29)47-24-10-6-8-12-26-49-36(41)4-2;1-2-7-3-5-8(6-4-7)9(10)11;1-2-6-4-3-5(1)6/h3-4,13-22,27H,1-2,5-12,23-26H2,(H,42,43);1,3-6H,(H2,10,11);1-4H.

What are the key properties of bicyclo[2.2.0]hexa-1,3,5-triene;2,5-bis[[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxy]benzoic acid;4-ethynylbenzamide?

bicyclo[2.2.0]hexa-1,3,5-triene;2,5-bis[[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxy]benzoic acid;4-ethynylbenzamide has a molecular weight of 924.01 g/mol, XLogP of 9.59, 24 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for bicyclo[2.2.0]hexa-1,3,5-triene;2,5-bis[[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxy]benzoic acid;4-ethynylbenzamide is sourced from PubChem (CID 175185614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).