[4-[4-cyano-2-[4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxybenzoyl]oxyphenoxy]carbonylphenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate

C49H41NO14 — CID 18979510

IUPAC[4-[4-cyano-2-[4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxybenzoyl]oxyphenoxy]carbonylphenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate
SMILESC=CC(=O)OCCCCOc1ccc(C(=O)Oc2ccc(C(=O)Oc3ccc(C#N)cc3OC(=O)c3ccc(OC(=O)c4ccc(OCCCCOC(=O)C=C)cc4)cc3)cc2)cc1
InChIInChI=1S/C49H41NO14/c1-3-44(51)59-29-7-5-27-57-38-18-10-34(11-19-38)46(53)61-40-22-14-36(15-23-40)48(55)63-42-26-9-33(32-50)31-43(42)64-49(56)37-16-24-41(25-17-37)62-47(54)35-12-20-39(21-13-35)58-28-6-8-30-60-45(52)4-2/h3-4,9-26,31H,1-2,5-8,27-30H2
InChIKeyLUXVYVXAEPPTCO-UHFFFAOYSA-N
MW867.86 g/mol
LogP8.21
Rot. Bonds22

About [4-[4-cyano-2-[4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxybenzoyl]oxyphenoxy]carbonylphenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate

[4-[4-cyano-2-[4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxybenzoyl]oxyphenoxy]carbonylphenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate (PubChem CID 18979510) has the molecular formula C49H41NO14 and a molecular weight of 867.86 g/mol. Its IUPAC name is [4-[4-cyano-2-[4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxybenzoyl]oxyphenoxy]carbonylphenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate.

Molecular Properties

Compound Name[4-[4-cyano-2-[4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxybenzoyl]oxyphenoxy]carbonylphenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate
PubChem CID18979510
Molecular FormulaC49H41NO14
Molecular Weight867.86 g/mol
Exact Mass867.25
IUPAC Name[4-[4-cyano-2-[4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxybenzoyl]oxyphenoxy]carbonylphenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate
SMILESC=CC(=O)OCCCCOc1ccc(C(=O)Oc2ccc(C(=O)Oc3ccc(C#N)cc3OC(=O)c3ccc(OC(=O)c4ccc(OCCCCOC(=O)C=C)cc4)cc3)cc2)cc1
InChIInChI=1S/C49H41NO14/c1-3-44(51)59-29-7-5-27-57-38-18-10-34(11-19-38)46(53)61-40-22-14-36(15-23-40)48(55)63-42-26-9-33(32-50)31-43(42)64-49(56)37-16-24-41(25-17-37)62-47(54)35-12-20-39(21-13-35)58-28-6-8-30-60-45(52)4-2/h3-4,9-26,31H,1-2,5-8,27-30H2
InChIKeyLUXVYVXAEPPTCO-UHFFFAOYSA-N
XLogP8.21
TPSA200.05 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds22
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500867.86
LogP ≤ 58.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

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'}

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Related Compounds

(4-cyanophenyl) 4-(3-prop-2-enoyloxypropoxy)benzoate
CID 59768911
[4-(4-cyanophenyl)phenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate
CID 59748502
[3,4-bis[[4-(10-prop-2-enoyloxydecoxy)benzoyl]oxy]phenyl] 4-(10-prop-2-enoyloxydecoxy)benzoate
CID 23355747
[4-(8-prop-2-enoyloxyoctoxycarbonyl)phenyl] 4-cyanobenzoate
CID 102401537
[4-(7-prop-2-enoyloxyheptoxycarbonyl)phenyl] 4-cyanobenzoate
CID 102401535
[4-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxyphenyl] 3,4-di(prop-2-enoyloxy)benzoate
CID 59181112
[4-[4-chloro-2-[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxybenzoyl]oxyphenoxy]carbonylphenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 18979586
(4-cyanophenyl) 4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoate
CID 58234144
ethane;[4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl] 3-methoxy-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxybenzoate
CID 144596343
[4-(6-prop-2-enoyloxyhexoxy)phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 10165717
[4-(4-prop-2-enoyloxybutoxy)phenyl] 3-methyl-4-[4-[4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxybenzoyl]oxybenzoyl]oxybenzoate
CID 169077993
2-[6-[4-(4-cyanophenyl)phenoxy]hexoxy]-5-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxybenzoic acid
CID 22709074

Frequently Asked Questions

What is the IUPAC name of [4-[4-cyano-2-[4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxybenzoyl]oxyphenoxy]carbonylphenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate?
The IUPAC name of [4-[4-cyano-2-[4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxybenzoyl]oxyphenoxy]carbonylphenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate (CID 18979510) is [4-[4-cyano-2-[4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxybenzoyl]oxyphenoxy]carbonylphenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate.
What is the SMILES notation for [4-[4-cyano-2-[4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxybenzoyl]oxyphenoxy]carbonylphenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate?
The canonical SMILES for [4-[4-cyano-2-[4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxybenzoyl]oxyphenoxy]carbonylphenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate is C=CC(=O)OCCCCOc1ccc(C(=O)Oc2ccc(C(=O)Oc3ccc(C#N)cc3OC(=O)c3ccc(OC(=O)c4ccc(OCCCCOC(=O)C=C)cc4)cc3)cc2)cc1.
What is the InChIKey of [4-[4-cyano-2-[4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxybenzoyl]oxyphenoxy]carbonylphenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate?
The InChIKey is LUXVYVXAEPPTCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H41NO14/c1-3-44(51)59-29-7-5-27-57-38-18-10-34(11-19-38)46(53)61-40-22-14-36(15-23-40)48(55)63-42-26-9-33(32-50)31-43(42)64-49(56)37-16-24-41(25-17-37)62-47(54)35-12-20-39(21-13-35)58-28-6-8-30-60-45(52)4-2/h3-4,9-26,31H,1-2,5-8,27-30H2.
What are the key properties of [4-[4-cyano-2-[4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxybenzoyl]oxyphenoxy]carbonylphenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate?
[4-[4-cyano-2-[4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxybenzoyl]oxyphenoxy]carbonylphenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate has a molecular weight of 867.86 g/mol, XLogP of 8.21, 22 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-cyano-2-[4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxybenzoyl]oxyphenoxy]carbonylphenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate is sourced from PubChem (CID 18979510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).