[4-[4-[4-(4-prop-2-enoyloxybutoxycarbonyloxy)phenyl]phenyl]phenyl] 4-(3-ethenoxy-3-oxopropoxy)benzoate

C38H34O10 — CID 139409109

IUPAC[4-[4-[4-(4-prop-2-enoyloxybutoxycarbonyloxy)phenyl]phenyl]phenyl] 4-(3-ethenoxy-3-oxopropoxy)benzoate
SMILESC=COC(=O)CCOc1ccc(C(=O)Oc2ccc(-c3ccc(-c4ccc(OC(=O)OCCCCOC(=O)C=C)cc4)cc3)cc2)cc1
InChIInChI=1S/C38H34O10/c1-3-35(39)45-24-5-6-25-46-38(42)48-34-21-13-30(14-22-34)28-9-7-27(8-10-28)29-11-19-33(20-12-29)47-37(41)31-15-17-32(18-16-31)44-26-23-36(40)43-4-2/h3-4,7-22H,1-2,5-6,23-26H2
InChIKeySGZAQYZIIDAVRS-UHFFFAOYSA-N
MW650.68 g/mol
LogP7.72
Rot. Bonds16

About [4-[4-[4-(4-prop-2-enoyloxybutoxycarbonyloxy)phenyl]phenyl]phenyl] 4-(3-ethenoxy-3-oxopropoxy)benzoate

[4-[4-[4-(4-prop-2-enoyloxybutoxycarbonyloxy)phenyl]phenyl]phenyl] 4-(3-ethenoxy-3-oxopropoxy)benzoate (PubChem CID 139409109) has the molecular formula C38H34O10 and a molecular weight of 650.68 g/mol. Its IUPAC name is [4-[4-[4-(4-prop-2-enoyloxybutoxycarbonyloxy)phenyl]phenyl]phenyl] 4-(3-ethenoxy-3-oxopropoxy)benzoate.

Molecular Properties

Compound Name[4-[4-[4-(4-prop-2-enoyloxybutoxycarbonyloxy)phenyl]phenyl]phenyl] 4-(3-ethenoxy-3-oxopropoxy)benzoate
PubChem CID139409109
Molecular FormulaC38H34O10
Molecular Weight650.68 g/mol
Exact Mass650.22
IUPAC Name[4-[4-[4-(4-prop-2-enoyloxybutoxycarbonyloxy)phenyl]phenyl]phenyl] 4-(3-ethenoxy-3-oxopropoxy)benzoate
SMILESC=COC(=O)CCOc1ccc(C(=O)Oc2ccc(-c3ccc(-c4ccc(OC(=O)OCCCCOC(=O)C=C)cc4)cc3)cc2)cc1
InChIInChI=1S/C38H34O10/c1-3-35(39)45-24-5-6-25-46-38(42)48-34-21-13-30(14-22-34)28-9-7-27(8-10-28)29-11-19-33(20-12-29)47-37(41)31-15-17-32(18-16-31)44-26-23-36(40)43-4-2/h3-4,7-22H,1-2,5-6,23-26H2
InChIKeySGZAQYZIIDAVRS-UHFFFAOYSA-N
XLogP7.72
TPSA123.66 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.68
LogP ≤ 57.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[4-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxyphenyl] 4-[4-(4-prop-2-enoyloxybutoxy)phenyl]benzoate
CID 118547337
[4-(4-aminophenyl)phenyl] 4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoate
CID 89271786
[4-[4-[4-(2-fluoroprop-2-enoyloxy)butoxy]phenyl]phenyl] 4-(3-ethenoxy-3-oxopropoxy)benzoate
CID 139409065
[4-(6-prop-2-enoyloxyhexoxy)phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 10165717
[4-(4-methoxyphenyl)phenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate
CID 59668546
[4-(6-prop-2-enoyloxyhexoxy)phenyl] 4-[4-(6-bromohexoxy)phenyl]benzoate
CID 102233914
4-O-ethyl 1-O-[4-[4-[4-[4-(4-prop-2-enoyloxybutoxycarbonyloxy)phenyl]phenoxy]carbonylphenoxy]butyl] 2-methylidenebutanedioate
CID 154625073
[4-(4-cyanophenyl)phenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate
CID 59748502
[4-[4-[4-(6-prop-2-enoyloxyhexoxycarbonyloxy)benzoyl]oxybenzoyl]oxyphenyl] 4-[4-(8-oxodec-9-enoxycarbonyloxy)benzoyl]oxybenzoate
CID 59998576
[4-[4-[4-(3-prop-2-enoyloxypropoxycarbonyloxy)benzoyl]oxybenzoyl]oxyphenyl] 4-methylbenzoate
CID 58671990
[4-[4-(6-prop-2-enoyloxyhexoxycarbonyloxy)benzoyl]oxyphenyl] 4-hydroxybenzoate
CID 58612768
1-O-[4-(7-ethenoxy-7-oxoheptoxy)phenyl] 4-O-[3-[4-[(E)-2-[4-(6-prop-2-enoyloxyhexoxy)phenyl]ethenyl]benzoyl]oxyphenyl] benzene-1,4-dicarboxylate
CID 59147886

Frequently Asked Questions

What is the IUPAC name of [4-[4-[4-(4-prop-2-enoyloxybutoxycarbonyloxy)phenyl]phenyl]phenyl] 4-(3-ethenoxy-3-oxopropoxy)benzoate?
The IUPAC name of [4-[4-[4-(4-prop-2-enoyloxybutoxycarbonyloxy)phenyl]phenyl]phenyl] 4-(3-ethenoxy-3-oxopropoxy)benzoate (CID 139409109) is [4-[4-[4-(4-prop-2-enoyloxybutoxycarbonyloxy)phenyl]phenyl]phenyl] 4-(3-ethenoxy-3-oxopropoxy)benzoate.
What is the SMILES notation for [4-[4-[4-(4-prop-2-enoyloxybutoxycarbonyloxy)phenyl]phenyl]phenyl] 4-(3-ethenoxy-3-oxopropoxy)benzoate?
The canonical SMILES for [4-[4-[4-(4-prop-2-enoyloxybutoxycarbonyloxy)phenyl]phenyl]phenyl] 4-(3-ethenoxy-3-oxopropoxy)benzoate is C=COC(=O)CCOc1ccc(C(=O)Oc2ccc(-c3ccc(-c4ccc(OC(=O)OCCCCOC(=O)C=C)cc4)cc3)cc2)cc1.
What is the InChIKey of [4-[4-[4-(4-prop-2-enoyloxybutoxycarbonyloxy)phenyl]phenyl]phenyl] 4-(3-ethenoxy-3-oxopropoxy)benzoate?
The InChIKey is SGZAQYZIIDAVRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H34O10/c1-3-35(39)45-24-5-6-25-46-38(42)48-34-21-13-30(14-22-34)28-9-7-27(8-10-28)29-11-19-33(20-12-29)47-37(41)31-15-17-32(18-16-31)44-26-23-36(40)43-4-2/h3-4,7-22H,1-2,5-6,23-26H2.
What are the key properties of [4-[4-[4-(4-prop-2-enoyloxybutoxycarbonyloxy)phenyl]phenyl]phenyl] 4-(3-ethenoxy-3-oxopropoxy)benzoate?
[4-[4-[4-(4-prop-2-enoyloxybutoxycarbonyloxy)phenyl]phenyl]phenyl] 4-(3-ethenoxy-3-oxopropoxy)benzoate has a molecular weight of 650.68 g/mol, XLogP of 7.72, 16 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[4-(4-prop-2-enoyloxybutoxycarbonyloxy)phenyl]phenyl]phenyl] 4-(3-ethenoxy-3-oxopropoxy)benzoate is sourced from PubChem (CID 139409109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).