[4-(4-undecoxyphenyl)phenyl] 4-octoxy-2-(4-prop-2-enoyloxybutoxy)benzoate

C45H62O7 — CID 102588273

IUPAC[4-(4-undecoxyphenyl)phenyl] 4-octoxy-2-(4-prop-2-enoyloxybutoxy)benzoate
SMILESC=CC(=O)OCCCCOc1cc(OCCCCCCCC)ccc1C(=O)Oc1ccc(-c2ccc(OCCCCCCCCCCC)cc2)cc1
InChIInChI=1S/C45H62O7/c1-4-7-9-11-13-14-15-17-18-32-48-39-26-22-37(23-27-39)38-24-28-40(29-25-38)52-45(47)42-31-30-41(49-33-19-16-12-10-8-5-2)36-43(42)50-34-20-21-35-51-44(46)6-3/h6,22-31,36H,3-5,7-21,32-35H2,1-2H3
InChIKeyNUVWZAMYLAOHAL-UHFFFAOYSA-N
MW714.98 g/mol
LogP12.11
Rot. Bonds29

About [4-(4-undecoxyphenyl)phenyl] 4-octoxy-2-(4-prop-2-enoyloxybutoxy)benzoate

[4-(4-undecoxyphenyl)phenyl] 4-octoxy-2-(4-prop-2-enoyloxybutoxy)benzoate (PubChem CID 102588273) has the molecular formula C45H62O7 and a molecular weight of 714.98 g/mol. Its IUPAC name is [4-(4-undecoxyphenyl)phenyl] 4-octoxy-2-(4-prop-2-enoyloxybutoxy)benzoate.

Molecular Properties

Compound Name[4-(4-undecoxyphenyl)phenyl] 4-octoxy-2-(4-prop-2-enoyloxybutoxy)benzoate
PubChem CID102588273
Molecular FormulaC45H62O7
Molecular Weight714.98 g/mol
Exact Mass714.45
IUPAC Name[4-(4-undecoxyphenyl)phenyl] 4-octoxy-2-(4-prop-2-enoyloxybutoxy)benzoate
SMILESC=CC(=O)OCCCCOc1cc(OCCCCCCCC)ccc1C(=O)Oc1ccc(-c2ccc(OCCCCCCCCCCC)cc2)cc1
InChIInChI=1S/C45H62O7/c1-4-7-9-11-13-14-15-17-18-32-48-39-26-22-37(23-27-39)38-24-28-40(29-25-38)52-45(47)42-31-30-41(49-33-19-16-12-10-8-5-2)36-43(42)50-34-20-21-35-51-44(46)6-3/h6,22-31,36H,3-5,7-21,32-35H2,1-2H3
InChIKeyNUVWZAMYLAOHAL-UHFFFAOYSA-N
XLogP12.11
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds29
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500714.98
LogP ≤ 512.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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'}

Analyze [4-(4-undecoxyphenyl)phenyl] 4-octoxy-2-(4-prop-2-enoyloxybutoxy)benzoate with MolForge

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Related Compounds

[4-(4-cyanophenyl)phenyl] 4-octoxy-2-(6-prop-2-enoyloxyhexoxy)benzoate
CID 122365441
2-O-hexyl 1-O,4-O-bis[4-(7-prop-2-enoyloxyheptoxy)phenyl] benzene-1,2,4-tricarboxylate
CID 142663092
[4-(4-octadecoxyphenyl)phenyl] prop-2-enoate
CID 122382243
(4-hexadecoxyphenyl) prop-2-enoate
CID 141237346
(4-hexoxyphenyl) prop-2-enoate
CID 71357716
[4-[(4-hexoxyphenoxy)methoxy]-3-methoxycarbonylphenyl] 2-methyl-4-(4-prop-2-enoyloxybutoxy)benzoate
CID 170546219
[4-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxyphenyl] 4-[4-(4-prop-2-enoyloxybutoxy)phenyl]benzoate
CID 118547337
[4-(5-pentoxy-2-pyridinyl)phenyl] 4-(11-prop-2-enoyloxyundecoxy)benzoate
CID 19809946
[4-[[4-(6-prop-2-enoyloxyhexoxy)phenoxy]methyl]phenyl] 4-hexoxybenzoate
CID 59386494
[4-[[4-(6-prop-2-enoyloxyhexoxy)phenyl]methoxy]phenyl] 4-hexoxybenzoate
CID 59386488
[4-[(4-hexoxyphenoxy)methyl]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 59386505
[4-[4-(4-methoxybenzoyl)oxyphenyl]phenyl] 2-(3-aminopropoxy)-4-pentoxybenzoate
CID 121446174

Frequently Asked Questions

What is the IUPAC name of [4-(4-undecoxyphenyl)phenyl] 4-octoxy-2-(4-prop-2-enoyloxybutoxy)benzoate?
The IUPAC name of [4-(4-undecoxyphenyl)phenyl] 4-octoxy-2-(4-prop-2-enoyloxybutoxy)benzoate (CID 102588273) is [4-(4-undecoxyphenyl)phenyl] 4-octoxy-2-(4-prop-2-enoyloxybutoxy)benzoate.
What is the SMILES notation for [4-(4-undecoxyphenyl)phenyl] 4-octoxy-2-(4-prop-2-enoyloxybutoxy)benzoate?
The canonical SMILES for [4-(4-undecoxyphenyl)phenyl] 4-octoxy-2-(4-prop-2-enoyloxybutoxy)benzoate is C=CC(=O)OCCCCOc1cc(OCCCCCCCC)ccc1C(=O)Oc1ccc(-c2ccc(OCCCCCCCCCCC)cc2)cc1.
What is the InChIKey of [4-(4-undecoxyphenyl)phenyl] 4-octoxy-2-(4-prop-2-enoyloxybutoxy)benzoate?
The InChIKey is NUVWZAMYLAOHAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H62O7/c1-4-7-9-11-13-14-15-17-18-32-48-39-26-22-37(23-27-39)38-24-28-40(29-25-38)52-45(47)42-31-30-41(49-33-19-16-12-10-8-5-2)36-43(42)50-34-20-21-35-51-44(46)6-3/h6,22-31,36H,3-5,7-21,32-35H2,1-2H3.
What are the key properties of [4-(4-undecoxyphenyl)phenyl] 4-octoxy-2-(4-prop-2-enoyloxybutoxy)benzoate?
[4-(4-undecoxyphenyl)phenyl] 4-octoxy-2-(4-prop-2-enoyloxybutoxy)benzoate has a molecular weight of 714.98 g/mol, XLogP of 12.11, 29 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-undecoxyphenyl)phenyl] 4-octoxy-2-(4-prop-2-enoyloxybutoxy)benzoate is sourced from PubChem (CID 102588273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).