[4-(4-butylphenoxy)carbonylphenyl] 3-methyl-4-[4-(2-methylprop-2-enoyloxy)butoxy]benzoate

C33H36O7 — CID 90265947

IUPAC[4-(4-butylphenoxy)carbonylphenyl] 3-methyl-4-[4-(2-methylprop-2-enoyloxy)butoxy]benzoate
SMILESC=C(C)C(=O)OCCCCOc1ccc(C(=O)Oc2ccc(C(=O)Oc3ccc(CCCC)cc3)cc2)cc1C
InChIInChI=1S/C33H36O7/c1-5-6-9-25-10-15-28(16-11-25)39-32(35)26-12-17-29(18-13-26)40-33(36)27-14-19-30(24(4)22-27)37-20-7-8-21-38-31(34)23(2)3/h10-19,22H,2,5-9,20-21H2,1,3-4H3
InChIKeyAAMBKNSQIHSJSD-UHFFFAOYSA-N
MW544.64 g/mol
LogP7.05
Rot. Bonds14

About [4-(4-butylphenoxy)carbonylphenyl] 3-methyl-4-[4-(2-methylprop-2-enoyloxy)butoxy]benzoate

[4-(4-butylphenoxy)carbonylphenyl] 3-methyl-4-[4-(2-methylprop-2-enoyloxy)butoxy]benzoate (PubChem CID 90265947) has the molecular formula C33H36O7 and a molecular weight of 544.64 g/mol. Its IUPAC name is [4-(4-butylphenoxy)carbonylphenyl] 3-methyl-4-[4-(2-methylprop-2-enoyloxy)butoxy]benzoate.

Molecular Properties

Compound Name[4-(4-butylphenoxy)carbonylphenyl] 3-methyl-4-[4-(2-methylprop-2-enoyloxy)butoxy]benzoate
PubChem CID90265947
Molecular FormulaC33H36O7
Molecular Weight544.64 g/mol
Exact Mass544.25
IUPAC Name[4-(4-butylphenoxy)carbonylphenyl] 3-methyl-4-[4-(2-methylprop-2-enoyloxy)butoxy]benzoate
SMILESC=C(C)C(=O)OCCCCOc1ccc(C(=O)Oc2ccc(C(=O)Oc3ccc(CCCC)cc3)cc2)cc1C
InChIInChI=1S/C33H36O7/c1-5-6-9-25-10-15-28(16-11-25)39-32(35)26-12-17-29(18-13-26)40-33(36)27-14-19-30(24(4)22-27)37-20-7-8-21-38-31(34)23(2)3/h10-19,22H,2,5-9,20-21H2,1,3-4H3
InChIKeyAAMBKNSQIHSJSD-UHFFFAOYSA-N
XLogP7.05
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.64
LogP ≤ 57.05
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'}

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Related Compounds

[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-(4-decylphenoxy)carbonylphenyl] 3-methoxy-4-[4-(2-methylprop-2-enoyloxy)butoxy]benzoate
CID 90268547
[4-(4-hexylphenoxy)carbonylphenyl] 3-methyl-4-(4-prop-2-enoyloxybutoxy)benzoate
CID 90265962
[4-(4-decylphenoxy)carbonyl-2-methylphenyl] 3-methyl-4-(4-prop-2-enoyloxybutoxy)benzoate;[2-methyl-4-(4-nonylphenoxy)carbonylphenyl] 3-methyl-4-(4-prop-2-enoyloxybutoxy)benzoate;[2-methyl-4-(4-octylphenoxy)carbonylphenyl] 3-methyl-4-(4-prop-2-enoyloxybutoxy)benzoate
CID 158563934
(4-butoxyphenyl) 4-[12-(2-methylprop-2-enoyloxy)dodecoxy]benzoate
CID 122403245
[4-[10-(2-methylprop-2-enoyloxy)decoxy]phenyl] 4-hexoxybenzoate
CID 102272400
[4-[(4-hexoxyphenoxy)methoxy]-2-methylphenyl] 4-[2-(2-methylprop-2-enoyloxy)ethoxy]benzoate
CID 170546232
[3-iodo-4-[4-[6-(2-methylprop-2-enoyloxy)hexyl]benzoyl]oxyphenyl] 4-[6-(2-methylprop-2-enoyloxy)hexyl]benzoate
CID 130306352
bis[4-[2-(2-methylprop-2-enoyloxy)ethyl]phenyl] benzene-1,4-dicarboxylate
CID 129197747
[4-(4-ethylphenoxy)carbonylphenyl] 3-methyl-4-(8-prop-2-enoyloxyoctoxy)benzoate
CID 90266071
(4-butylphenyl) 3-fluoro-4-pentoxybenzoate
CID 71386435
[4-(4-hexylphenoxy)carbonyl-2-(trifluoromethyl)phenyl] 3-methyl-4-(4-prop-2-enoyloxybutoxy)benzoate
CID 90265998

Frequently Asked Questions

What is the IUPAC name of [4-(4-butylphenoxy)carbonylphenyl] 3-methyl-4-[4-(2-methylprop-2-enoyloxy)butoxy]benzoate?
The IUPAC name of [4-(4-butylphenoxy)carbonylphenyl] 3-methyl-4-[4-(2-methylprop-2-enoyloxy)butoxy]benzoate (CID 90265947) is [4-(4-butylphenoxy)carbonylphenyl] 3-methyl-4-[4-(2-methylprop-2-enoyloxy)butoxy]benzoate.
What is the SMILES notation for [4-(4-butylphenoxy)carbonylphenyl] 3-methyl-4-[4-(2-methylprop-2-enoyloxy)butoxy]benzoate?
The canonical SMILES for [4-(4-butylphenoxy)carbonylphenyl] 3-methyl-4-[4-(2-methylprop-2-enoyloxy)butoxy]benzoate is C=C(C)C(=O)OCCCCOc1ccc(C(=O)Oc2ccc(C(=O)Oc3ccc(CCCC)cc3)cc2)cc1C.
What is the InChIKey of [4-(4-butylphenoxy)carbonylphenyl] 3-methyl-4-[4-(2-methylprop-2-enoyloxy)butoxy]benzoate?
The InChIKey is AAMBKNSQIHSJSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36O7/c1-5-6-9-25-10-15-28(16-11-25)39-32(35)26-12-17-29(18-13-26)40-33(36)27-14-19-30(24(4)22-27)37-20-7-8-21-38-31(34)23(2)3/h10-19,22H,2,5-9,20-21H2,1,3-4H3.
What are the key properties of [4-(4-butylphenoxy)carbonylphenyl] 3-methyl-4-[4-(2-methylprop-2-enoyloxy)butoxy]benzoate?
[4-(4-butylphenoxy)carbonylphenyl] 3-methyl-4-[4-(2-methylprop-2-enoyloxy)butoxy]benzoate has a molecular weight of 544.64 g/mol, XLogP of 7.05, 14 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-butylphenoxy)carbonylphenyl] 3-methyl-4-[4-(2-methylprop-2-enoyloxy)butoxy]benzoate is sourced from PubChem (CID 90265947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).