6-[4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenoxy]hexyl 3-oxo-3-phenylpropanoate

C25H28O6 — CID 118030197

IUPAC6-[4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenoxy]hexyl 3-oxo-3-phenylpropanoate
SMILESCOC(=O)/C=C/c1ccc(OCCCCCCOC(=O)CC(=O)c2ccccc2)cc1
InChIInChI=1S/C25H28O6/c1-29-24(27)16-13-20-11-14-22(15-12-20)30-17-7-2-3-8-18-31-25(28)19-23(26)21-9-5-4-6-10-21/h4-6,9-16H,2-3,7-8,17-19H2,1H3/b16-13+
InChIKeyBZGHTFWGGXMKHF-DTQAZKPQSA-N
MW424.49 g/mol
LogP4.63
Rot. Bonds13

About 6-[4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenoxy]hexyl 3-oxo-3-phenylpropanoate

6-[4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenoxy]hexyl 3-oxo-3-phenylpropanoate (PubChem CID 118030197) has the molecular formula C25H28O6 and a molecular weight of 424.49 g/mol. Its IUPAC name is 6-[4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenoxy]hexyl 3-oxo-3-phenylpropanoate.

Molecular Properties

Compound Name6-[4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenoxy]hexyl 3-oxo-3-phenylpropanoate
PubChem CID118030197
Molecular FormulaC25H28O6
Molecular Weight424.49 g/mol
Exact Mass424.19
IUPAC Name6-[4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenoxy]hexyl 3-oxo-3-phenylpropanoate
SMILESCOC(=O)/C=C/c1ccc(OCCCCCCOC(=O)CC(=O)c2ccccc2)cc1
InChIInChI=1S/C25H28O6/c1-29-24(27)16-13-20-11-14-22(15-12-20)30-17-7-2-3-8-18-31-25(28)19-23(26)21-9-5-4-6-10-21/h4-6,9-16H,2-3,7-8,17-19H2,1H3/b16-13+
InChIKeyBZGHTFWGGXMKHF-DTQAZKPQSA-N
XLogP4.63
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.49
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl 3-(4-hexoxyphenyl)prop-2-enoate
CID 54420743
[4-[3-[4-[(E)-3-(4-octoxyphenyl)prop-2-enoyl]oxyphenyl]-3-oxopropanoyl]phenyl] (E)-3-(4-octoxyphenyl)prop-2-enoate
CID 139908369
methyl (E)-3-[4-[4-(6-hydroxyhexoxy)benzoyl]phenyl]prop-2-enoate
CID 90399471
6-[4-(3-methoxy-3-oxoprop-1-enyl)phenoxy]hexyl 2-tert-butyl-2,4,4-trimethylpentanoate
CID 123802501
methyl (E)-3-[4-(3-bromopropoxy)phenyl]prop-2-enoate
CID 70495691
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
(Z)-3-[4-[3-[4-[(Z)-3-oxo-3-phenylprop-1-enyl]phenoxy]propoxy]phenyl]-1-phenylprop-2-en-1-one
CID 92531173
methyl (E)-3-(4-ethoxyphenyl)prop-2-enoate
CID 13208556
ethyl 3-(4-octadecoxyphenyl)-3-oxopropanoate
CID 21470678
6-[4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenoxy]hexyl 2-methylprop-2-enoate;(4-methylphenyl) 2-methylprop-2-enoate
CID 162076203
methyl 3-[4-(2-phenylethenyl)phenyl]prop-2-enoate
CID 622059
16-[3-(4-methoxyphenyl)prop-2-enoyloxy]hexadecyl 16-[3-(4-methoxyphenyl)prop-2-enoyloxy]hexadecanoate
CID 162851659

Frequently Asked Questions

What is the IUPAC name of 6-[4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenoxy]hexyl 3-oxo-3-phenylpropanoate?
The IUPAC name of 6-[4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenoxy]hexyl 3-oxo-3-phenylpropanoate (CID 118030197) is 6-[4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenoxy]hexyl 3-oxo-3-phenylpropanoate.
What is the SMILES notation for 6-[4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenoxy]hexyl 3-oxo-3-phenylpropanoate?
The canonical SMILES for 6-[4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenoxy]hexyl 3-oxo-3-phenylpropanoate is COC(=O)/C=C/c1ccc(OCCCCCCOC(=O)CC(=O)c2ccccc2)cc1.
What is the InChIKey of 6-[4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenoxy]hexyl 3-oxo-3-phenylpropanoate?
The InChIKey is BZGHTFWGGXMKHF-DTQAZKPQSA-N. The full InChI is InChI=1S/C25H28O6/c1-29-24(27)16-13-20-11-14-22(15-12-20)30-17-7-2-3-8-18-31-25(28)19-23(26)21-9-5-4-6-10-21/h4-6,9-16H,2-3,7-8,17-19H2,1H3/b16-13+.
What are the key properties of 6-[4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenoxy]hexyl 3-oxo-3-phenylpropanoate?
6-[4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenoxy]hexyl 3-oxo-3-phenylpropanoate has a molecular weight of 424.49 g/mol, XLogP of 4.63, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenoxy]hexyl 3-oxo-3-phenylpropanoate is sourced from PubChem (CID 118030197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).