[4-(4-decylphenoxy)carbonylphenyl] 3-methoxy-4-[4-(2-methylprop-2-enoyloxy)butoxy]benzoate

C39H48O8 — CID 90268547

IUPAC[4-(4-decylphenoxy)carbonylphenyl] 3-methoxy-4-[4-(2-methylprop-2-enoyloxy)butoxy]benzoate
SMILESC=C(C)C(=O)OCCCCOc1ccc(C(=O)Oc2ccc(C(=O)Oc3ccc(CCCCCCCCCC)cc3)cc2)cc1OC
InChIInChI=1S/C39H48O8/c1-5-6-7-8-9-10-11-12-15-30-16-21-33(22-17-30)46-38(41)31-18-23-34(24-19-31)47-39(42)32-20-25-35(36(28-32)43-4)44-26-13-14-27-45-37(40)29(2)3/h16-25,28H,2,5-15,26-27H2,1,3-4H3
InChIKeyXLZNJIBYAXLEFM-UHFFFAOYSA-N
MW644.81 g/mol
LogP9.10
Rot. Bonds21

About [4-(4-decylphenoxy)carbonylphenyl] 3-methoxy-4-[4-(2-methylprop-2-enoyloxy)butoxy]benzoate

[4-(4-decylphenoxy)carbonylphenyl] 3-methoxy-4-[4-(2-methylprop-2-enoyloxy)butoxy]benzoate (PubChem CID 90268547) has the molecular formula C39H48O8 and a molecular weight of 644.81 g/mol. Its IUPAC name is [4-(4-decylphenoxy)carbonylphenyl] 3-methoxy-4-[4-(2-methylprop-2-enoyloxy)butoxy]benzoate.

Molecular Properties

Compound Name[4-(4-decylphenoxy)carbonylphenyl] 3-methoxy-4-[4-(2-methylprop-2-enoyloxy)butoxy]benzoate
PubChem CID90268547
Molecular FormulaC39H48O8
Molecular Weight644.81 g/mol
Exact Mass644.33
IUPAC Name[4-(4-decylphenoxy)carbonylphenyl] 3-methoxy-4-[4-(2-methylprop-2-enoyloxy)butoxy]benzoate
SMILESC=C(C)C(=O)OCCCCOc1ccc(C(=O)Oc2ccc(C(=O)Oc3ccc(CCCCCCCCCC)cc3)cc2)cc1OC
InChIInChI=1S/C39H48O8/c1-5-6-7-8-9-10-11-12-15-30-16-21-33(22-17-30)46-38(41)31-18-23-34(24-19-31)47-39(42)32-20-25-35(36(28-32)43-4)44-26-13-14-27-45-37(40)29(2)3/h16-25,28H,2,5-15,26-27H2,1,3-4H3
InChIKeyXLZNJIBYAXLEFM-UHFFFAOYSA-N
XLogP9.10
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds21
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.81
LogP ≤ 59.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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-(4-butylphenoxy)carbonylphenyl] 3-methyl-4-[4-(2-methylprop-2-enoyloxy)butoxy]benzoate
CID 90265947
(4-octylphenyl) 3-methoxy-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxybenzoate
CID 90266004
(4-nonylphenyl) 3-methoxy-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxybenzoate
CID 90265971
[4-[10-(2-methylprop-2-enoyloxy)decoxy]phenyl] 4-hexoxybenzoate
CID 102272400
[4-(4-ethylphenoxy)carbonylphenyl] 3-methyl-4-[10-(2-methylprop-2-enoyloxy)decoxy]benzoate;[4-(4-ethylphenoxy)carbonylphenyl] 3-methyl-4-[9-(2-methylprop-2-enoyloxy)nonoxy]benzoate;[4-(4-ethylphenoxy)carbonylphenyl] 3-methyl-4-[8-(2-methylprop-2-enoyloxy)octoxy]benzoate
CID 160648540
(4-butoxyphenyl) 4-[12-(2-methylprop-2-enoyloxy)dodecoxy]benzoate
CID 122403245
[3-iodo-4-[4-[6-(2-methylprop-2-enoyloxy)hexyl]benzoyl]oxyphenyl] 4-[6-(2-methylprop-2-enoyloxy)hexyl]benzoate
CID 130306352
(4-hexylphenyl) 4-(4-bromobenzoyl)oxy-3-methoxybenzoate
CID 71410804
[4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 3-methoxy-4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoate
CID 18690292
[4-[10-(2-methylprop-2-enoyloxy)decoxy]phenyl] 3-bromo-4-methoxybenzoate
CID 102272410
bis[4-(3,4-didecoxybenzoyl)oxyphenyl] benzene-1,4-dicarboxylate
CID 102070228
[4-(5-hexyl-2-pyridinyl)phenyl] 4-[9-(2-methylprop-2-enoyloxy)nonoxy]benzoate
CID 19809997

Frequently Asked Questions

What is the IUPAC name of [4-(4-decylphenoxy)carbonylphenyl] 3-methoxy-4-[4-(2-methylprop-2-enoyloxy)butoxy]benzoate?
The IUPAC name of [4-(4-decylphenoxy)carbonylphenyl] 3-methoxy-4-[4-(2-methylprop-2-enoyloxy)butoxy]benzoate (CID 90268547) is [4-(4-decylphenoxy)carbonylphenyl] 3-methoxy-4-[4-(2-methylprop-2-enoyloxy)butoxy]benzoate.
What is the SMILES notation for [4-(4-decylphenoxy)carbonylphenyl] 3-methoxy-4-[4-(2-methylprop-2-enoyloxy)butoxy]benzoate?
The canonical SMILES for [4-(4-decylphenoxy)carbonylphenyl] 3-methoxy-4-[4-(2-methylprop-2-enoyloxy)butoxy]benzoate is C=C(C)C(=O)OCCCCOc1ccc(C(=O)Oc2ccc(C(=O)Oc3ccc(CCCCCCCCCC)cc3)cc2)cc1OC.
What is the InChIKey of [4-(4-decylphenoxy)carbonylphenyl] 3-methoxy-4-[4-(2-methylprop-2-enoyloxy)butoxy]benzoate?
The InChIKey is XLZNJIBYAXLEFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H48O8/c1-5-6-7-8-9-10-11-12-15-30-16-21-33(22-17-30)46-38(41)31-18-23-34(24-19-31)47-39(42)32-20-25-35(36(28-32)43-4)44-26-13-14-27-45-37(40)29(2)3/h16-25,28H,2,5-15,26-27H2,1,3-4H3.
What are the key properties of [4-(4-decylphenoxy)carbonylphenyl] 3-methoxy-4-[4-(2-methylprop-2-enoyloxy)butoxy]benzoate?
[4-(4-decylphenoxy)carbonylphenyl] 3-methoxy-4-[4-(2-methylprop-2-enoyloxy)butoxy]benzoate has a molecular weight of 644.81 g/mol, XLogP of 9.10, 21 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-decylphenoxy)carbonylphenyl] 3-methoxy-4-[4-(2-methylprop-2-enoyloxy)butoxy]benzoate is sourced from PubChem (CID 90268547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).