[4-(4-ethylphenoxy)carbonylphenyl] 3-methyl-4-(8-prop-2-enoyloxyoctoxy)benzoate

C34H38O7 — CID 90266071

IUPAC[4-(4-ethylphenoxy)carbonylphenyl] 3-methyl-4-(8-prop-2-enoyloxyoctoxy)benzoate
SMILESC=CC(=O)OCCCCCCCCOc1ccc(C(=O)Oc2ccc(C(=O)Oc3ccc(CC)cc3)cc2)cc1C
InChIInChI=1S/C34H38O7/c1-4-26-12-17-29(18-13-26)40-33(36)27-14-19-30(20-15-27)41-34(37)28-16-21-31(25(3)24-28)38-22-10-8-6-7-9-11-23-39-32(35)5-2/h5,12-21,24H,2,4,6-11,22-23H2,1,3H3
InChIKeyOTNVBUCJSFOHHN-UHFFFAOYSA-N
MW558.67 g/mol
LogP7.44
Rot. Bonds16

About [4-(4-ethylphenoxy)carbonylphenyl] 3-methyl-4-(8-prop-2-enoyloxyoctoxy)benzoate

[4-(4-ethylphenoxy)carbonylphenyl] 3-methyl-4-(8-prop-2-enoyloxyoctoxy)benzoate (PubChem CID 90266071) has the molecular formula C34H38O7 and a molecular weight of 558.67 g/mol. Its IUPAC name is [4-(4-ethylphenoxy)carbonylphenyl] 3-methyl-4-(8-prop-2-enoyloxyoctoxy)benzoate.

Molecular Properties

Compound Name[4-(4-ethylphenoxy)carbonylphenyl] 3-methyl-4-(8-prop-2-enoyloxyoctoxy)benzoate
PubChem CID90266071
Molecular FormulaC34H38O7
Molecular Weight558.67 g/mol
Exact Mass558.26
IUPAC Name[4-(4-ethylphenoxy)carbonylphenyl] 3-methyl-4-(8-prop-2-enoyloxyoctoxy)benzoate
SMILESC=CC(=O)OCCCCCCCCOc1ccc(C(=O)Oc2ccc(C(=O)Oc3ccc(CC)cc3)cc2)cc1C
InChIInChI=1S/C34H38O7/c1-4-26-12-17-29(18-13-26)40-33(36)27-14-19-30(20-15-27)41-34(37)28-16-21-31(25(3)24-28)38-22-10-8-6-7-9-11-23-39-32(35)5-2/h5,12-21,24H,2,4,6-11,22-23H2,1,3H3
InChIKeyOTNVBUCJSFOHHN-UHFFFAOYSA-N
XLogP7.44
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.67
LogP ≤ 57.44
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-hexylphenoxy)carbonylphenyl] 3-methyl-4-(4-prop-2-enoyloxybutoxy)benzoate
CID 90265962
[4-(4-prop-2-enoyloxybutoxy)phenyl] 3-methyl-4-[4-[4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxybenzoyl]oxybenzoyl]oxybenzoate
CID 169077993
[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-(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-cyanophenyl)phenyl] 3-methyl-4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 158835098
[4-(4-hexylphenoxy)carbonyl-2-(trifluoromethyl)phenyl] 3-methyl-4-(4-prop-2-enoyloxybutoxy)benzoate
CID 90265998
[3-methyl-4-[4-[4-(5-prop-2-enoyloxypentoxycarbonyloxy)benzoyl]oxybenzoyl]oxyphenyl] 4-[4-(5-prop-2-enoyloxypentoxycarbonyloxy)benzoyl]oxybenzoate
CID 59847611
[3-methyl-4-[4-(6-prop-2-enoyloxyhexoxycarbonyloxy)benzoyl]oxyphenyl] 4-(6-prop-2-enoyloxyhexoxycarbonyloxy)benzoate
CID 58721045
[4-(4-ethylphenoxy)carbonylphenyl] 3-methoxy-4-(2-prop-2-enoyloxyethoxy)benzoate
CID 90268492
[2-methyl-4-[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxybenzoyl]oxyphenyl] 4-hydroxybenzoate
CID 58640515
[3-methyl-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate;[3-methyl-4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate;[4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate;[4-[4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoyl]oxyphenyl] 4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoate;[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 162149365
[3-chloro-4-(4-octylphenoxy)carbonylphenyl] 3-methyl-4-(4-prop-2-enoyloxybutoxy)benzoate
CID 90265988

Frequently Asked Questions

What is the IUPAC name of [4-(4-ethylphenoxy)carbonylphenyl] 3-methyl-4-(8-prop-2-enoyloxyoctoxy)benzoate?
The IUPAC name of [4-(4-ethylphenoxy)carbonylphenyl] 3-methyl-4-(8-prop-2-enoyloxyoctoxy)benzoate (CID 90266071) is [4-(4-ethylphenoxy)carbonylphenyl] 3-methyl-4-(8-prop-2-enoyloxyoctoxy)benzoate.
What is the SMILES notation for [4-(4-ethylphenoxy)carbonylphenyl] 3-methyl-4-(8-prop-2-enoyloxyoctoxy)benzoate?
The canonical SMILES for [4-(4-ethylphenoxy)carbonylphenyl] 3-methyl-4-(8-prop-2-enoyloxyoctoxy)benzoate is C=CC(=O)OCCCCCCCCOc1ccc(C(=O)Oc2ccc(C(=O)Oc3ccc(CC)cc3)cc2)cc1C.
What is the InChIKey of [4-(4-ethylphenoxy)carbonylphenyl] 3-methyl-4-(8-prop-2-enoyloxyoctoxy)benzoate?
The InChIKey is OTNVBUCJSFOHHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38O7/c1-4-26-12-17-29(18-13-26)40-33(36)27-14-19-30(20-15-27)41-34(37)28-16-21-31(25(3)24-28)38-22-10-8-6-7-9-11-23-39-32(35)5-2/h5,12-21,24H,2,4,6-11,22-23H2,1,3H3.
What are the key properties of [4-(4-ethylphenoxy)carbonylphenyl] 3-methyl-4-(8-prop-2-enoyloxyoctoxy)benzoate?
[4-(4-ethylphenoxy)carbonylphenyl] 3-methyl-4-(8-prop-2-enoyloxyoctoxy)benzoate has a molecular weight of 558.67 g/mol, XLogP of 7.44, 16 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-ethylphenoxy)carbonylphenyl] 3-methyl-4-(8-prop-2-enoyloxyoctoxy)benzoate is sourced from PubChem (CID 90266071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).