phenyl 4-(6-prop-2-enoyloxyheptoxy)benzoate

C23H26O5 — CID 141341856

IUPACphenyl 4-(6-prop-2-enoyloxyheptoxy)benzoate
SMILESC=CC(=O)OC(C)CCCCCOc1ccc(C(=O)Oc2ccccc2)cc1
InChIInChI=1S/C23H26O5/c1-3-22(24)27-18(2)10-6-5-9-17-26-20-15-13-19(14-16-20)23(25)28-21-11-7-4-8-12-21/h3-4,7-8,11-16,18H,1,5-6,9-10,17H2,2H3
InChIKeySPNXSDFSLUMMEI-UHFFFAOYSA-N
MW382.46 g/mol
LogP4.96
Rot. Bonds11

About phenyl 4-(6-prop-2-enoyloxyheptoxy)benzoate

phenyl 4-(6-prop-2-enoyloxyheptoxy)benzoate (PubChem CID 141341856) has the molecular formula C23H26O5 and a molecular weight of 382.46 g/mol. Its IUPAC name is phenyl 4-(6-prop-2-enoyloxyheptoxy)benzoate.

Molecular Properties

Compound Namephenyl 4-(6-prop-2-enoyloxyheptoxy)benzoate
PubChem CID141341856
Molecular FormulaC23H26O5
Molecular Weight382.46 g/mol
Exact Mass382.18
IUPAC Namephenyl 4-(6-prop-2-enoyloxyheptoxy)benzoate
SMILESC=CC(=O)OC(C)CCCCCOc1ccc(C(=O)Oc2ccccc2)cc1
InChIInChI=1S/C23H26O5/c1-3-22(24)27-18(2)10-6-5-9-17-26-20-15-13-19(14-16-20)23(25)28-21-11-7-4-8-12-21/h3-4,7-8,11-16,18H,1,5-6,9-10,17H2,2H3
InChIKeySPNXSDFSLUMMEI-UHFFFAOYSA-N
XLogP4.96
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

(2-phenylphenyl) 4-(6-prop-2-enoyloxyheptoxy)benzoate
CID 141252277
phenyl 4-[5-(4-phenoxycarbonylphenoxy)pentoxy]benzoate
CID 134820825
[4-(4-octan-2-yloxycarbonylphenoxy)carbonylphenyl] 4-undecoxybenzoate
CID 100920136
[4-(4-octan-2-yloxycarbonylphenoxy)carbonylphenyl] 4-octoxybenzoate
CID 100920133
[4-[(2S)-octan-2-yl]oxycarbonylphenyl] 4-[[4-(8-prop-2-enoyloxyoctoxy)phenyl]diazenyl]benzoate
CID 102573197
[4-(6-prop-2-enoyloxyhexoxy)phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 10165717
[4-[(2S)-octan-2-yl]oxycarbonylphenyl] 4-(4-oct-7-enoxyphenyl)benzoate
CID 102123082
[3-methyl-4-[4-(3-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl] 4-(3-prop-2-enoyloxybutoxy)benzoate
CID 142724738
[(2S)-octan-2-yl] 4-[4-[4-[9-[4-[4-[4-[(2S)-octan-2-yl]oxycarbonylphenyl]phenoxy]carbonylphenoxy]nonoxy]benzoyl]oxyphenyl]benzoate
CID 101213616
[4-[1-[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl]ethyl]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 121311027
[4-[(2S)-octan-2-yl]oxycarbonylphenyl] 4-(4-hexoxyphenyl)benzoate
CID 102103966
5-(4-methylphenoxy)pentan-2-yl prop-2-enoate
CID 23527604

Frequently Asked Questions

What is the IUPAC name of phenyl 4-(6-prop-2-enoyloxyheptoxy)benzoate?
The IUPAC name of phenyl 4-(6-prop-2-enoyloxyheptoxy)benzoate (CID 141341856) is phenyl 4-(6-prop-2-enoyloxyheptoxy)benzoate.
What is the SMILES notation for phenyl 4-(6-prop-2-enoyloxyheptoxy)benzoate?
The canonical SMILES for phenyl 4-(6-prop-2-enoyloxyheptoxy)benzoate is C=CC(=O)OC(C)CCCCCOc1ccc(C(=O)Oc2ccccc2)cc1.
What is the InChIKey of phenyl 4-(6-prop-2-enoyloxyheptoxy)benzoate?
The InChIKey is SPNXSDFSLUMMEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26O5/c1-3-22(24)27-18(2)10-6-5-9-17-26-20-15-13-19(14-16-20)23(25)28-21-11-7-4-8-12-21/h3-4,7-8,11-16,18H,1,5-6,9-10,17H2,2H3.
What are the key properties of phenyl 4-(6-prop-2-enoyloxyheptoxy)benzoate?
phenyl 4-(6-prop-2-enoyloxyheptoxy)benzoate has a molecular weight of 382.46 g/mol, XLogP of 4.96, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 4-(6-prop-2-enoyloxyheptoxy)benzoate is sourced from PubChem (CID 141341856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).