methyl (E)-3-[4-[4-(6-hydroxyhexoxy)benzoyl]phenyl]prop-2-enoate

C23H26O5 — CID 90399471

IUPACmethyl (E)-3-[4-[4-(6-hydroxyhexoxy)benzoyl]phenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1ccc(C(=O)c2ccc(OCCCCCCO)cc2)cc1
InChIInChI=1S/C23H26O5/c1-27-22(25)15-8-18-6-9-19(10-7-18)23(26)20-11-13-21(14-12-20)28-17-5-3-2-4-16-24/h6-15,24H,2-5,16-17H2,1H3/b15-8+
InChIKeyLROXQDAENSKECL-OVCLIPMQSA-N
MW382.46 g/mol
LogP4.04
Rot. Bonds11

About methyl (E)-3-[4-[4-(6-hydroxyhexoxy)benzoyl]phenyl]prop-2-enoate

methyl (E)-3-[4-[4-(6-hydroxyhexoxy)benzoyl]phenyl]prop-2-enoate (PubChem CID 90399471) has the molecular formula C23H26O5 and a molecular weight of 382.46 g/mol. Its IUPAC name is methyl (E)-3-[4-[4-(6-hydroxyhexoxy)benzoyl]phenyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[4-[4-(6-hydroxyhexoxy)benzoyl]phenyl]prop-2-enoate
PubChem CID90399471
Molecular FormulaC23H26O5
Molecular Weight382.46 g/mol
Exact Mass382.18
IUPAC Namemethyl (E)-3-[4-[4-(6-hydroxyhexoxy)benzoyl]phenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1ccc(C(=O)c2ccc(OCCCCCCO)cc2)cc1
InChIInChI=1S/C23H26O5/c1-27-22(25)15-8-18-6-9-19(10-7-18)23(26)20-11-13-21(14-12-20)28-17-5-3-2-4-16-24/h6-15,24H,2-5,16-17H2,1H3/b15-8+
InChIKeyLROXQDAENSKECL-OVCLIPMQSA-N
XLogP4.04
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 54.04
H-Bond Donors ≤ 51
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'}

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Related Compounds

tert-butyl 3-[4-[4-(8-hydroxyoctoxy)benzoyl]phenyl]prop-2-enoate
CID 154344431
[4-(6-hydroxyhexoxy)phenyl]-[4-[(E)-prop-1-enyl]phenyl]methanone
CID 144696670
methyl 3-(4-hexoxyphenyl)prop-2-enoate
CID 54420743
tert-butyl 3-[4-[4-(3-hydroxypropoxy)benzoyl]phenyl]prop-2-enoate
CID 154396740
methyl (E)-3-[4-(3-bromopropoxy)phenyl]prop-2-enoate
CID 70495691
3-[4-(8-hydroxyoctoxy)phenyl]prop-2-enoic acid
CID 70144087
methyl 3-[4-[7-[2,3-bis[7-[4-(3-methoxy-3-oxoprop-1-enyl)phenoxy]heptoxy]propoxy]heptoxy]phenyl]prop-2-enoate
CID 54124536
6-[4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenoxy]hexyl 3-oxo-3-phenylpropanoate
CID 118030197
methyl (E)-3-(4-ethoxyphenyl)prop-2-enoate
CID 13208556
methyl (2E,4Z)-5-(4-octoxyphenyl)penta-2,4-dienoate
CID 5372840
[4-[3-[4-[(E)-3-(4-octoxyphenyl)prop-2-enoyl]oxyphenyl]-3-oxopropanoyl]phenyl] (E)-3-(4-octoxyphenyl)prop-2-enoate
CID 139908369
[4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 4-[4-[methoxy(dimethyl)silyl]butoxy]benzoate
CID 20716709

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[4-[4-(6-hydroxyhexoxy)benzoyl]phenyl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[4-[4-(6-hydroxyhexoxy)benzoyl]phenyl]prop-2-enoate (CID 90399471) is methyl (E)-3-[4-[4-(6-hydroxyhexoxy)benzoyl]phenyl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[4-[4-(6-hydroxyhexoxy)benzoyl]phenyl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[4-[4-(6-hydroxyhexoxy)benzoyl]phenyl]prop-2-enoate is COC(=O)/C=C/c1ccc(C(=O)c2ccc(OCCCCCCO)cc2)cc1.
What is the InChIKey of methyl (E)-3-[4-[4-(6-hydroxyhexoxy)benzoyl]phenyl]prop-2-enoate?
The InChIKey is LROXQDAENSKECL-OVCLIPMQSA-N. The full InChI is InChI=1S/C23H26O5/c1-27-22(25)15-8-18-6-9-19(10-7-18)23(26)20-11-13-21(14-12-20)28-17-5-3-2-4-16-24/h6-15,24H,2-5,16-17H2,1H3/b15-8+.
What are the key properties of methyl (E)-3-[4-[4-(6-hydroxyhexoxy)benzoyl]phenyl]prop-2-enoate?
methyl (E)-3-[4-[4-(6-hydroxyhexoxy)benzoyl]phenyl]prop-2-enoate has a molecular weight of 382.46 g/mol, XLogP of 4.04, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[4-[4-(6-hydroxyhexoxy)benzoyl]phenyl]prop-2-enoate is sourced from PubChem (CID 90399471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).