3-(4-benzoylphenoxy)nonyl 2-methylprop-2-enoate

C26H32O4 — CID 177252915

IUPAC3-(4-benzoylphenoxy)nonyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCC(CCCCCC)Oc1ccc(C(=O)c2ccccc2)cc1
InChIInChI=1S/C26H32O4/c1-4-5-6-10-13-23(18-19-29-26(28)20(2)3)30-24-16-14-22(15-17-24)25(27)21-11-8-7-9-12-21/h7-9,11-12,14-17,23H,2,4-6,10,13,18-19H2,1,3H3
InChIKeyQROKXJFKOMUSEQ-UHFFFAOYSA-N
MW408.54 g/mol
LogP6.14
Rot. Bonds13

About 3-(4-benzoylphenoxy)nonyl 2-methylprop-2-enoate

3-(4-benzoylphenoxy)nonyl 2-methylprop-2-enoate (PubChem CID 177252915) has the molecular formula C26H32O4 and a molecular weight of 408.54 g/mol. Its IUPAC name is 3-(4-benzoylphenoxy)nonyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name3-(4-benzoylphenoxy)nonyl 2-methylprop-2-enoate
PubChem CID177252915
Molecular FormulaC26H32O4
Molecular Weight408.54 g/mol
Exact Mass408.23
IUPAC Name3-(4-benzoylphenoxy)nonyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCC(CCCCCC)Oc1ccc(C(=O)c2ccccc2)cc1
InChIInChI=1S/C26H32O4/c1-4-5-6-10-13-23(18-19-29-26(28)20(2)3)30-24-16-14-22(15-17-24)25(27)21-11-8-7-9-12-21/h7-9,11-12,14-17,23H,2,4-6,10,13,18-19H2,1,3H3
InChIKeyQROKXJFKOMUSEQ-UHFFFAOYSA-N
XLogP6.14
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.54
LogP ≤ 56.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

6-[4-[4-(3-hydroxypropoxy)phenyl]phenoxy]dodecyl 2-methylprop-2-enoate
CID 162519372
benzoyl benzenecarboperoxoate;butyl 2-methylprop-2-enoate
CID 21486215
4-[(5S)-dodecan-5-yl]oxybenzoic acid
CID 129396336
2-(4-benzoylphenoxy)carbonyloxyethyl 2-methylprop-2-enoate
CID 22892321
tetracosan-8-yloxybenzene
CID 154135377
benzoyl benzenecarboperoxoate;butyl 2-methylprop-2-enoate;dodecanoyl dodecaneperoxoate
CID 174305038
undecan-6-yloxybenzene
CID 130316504
5-(4-benzoyl-3-hydroxyphenoxy)hexyl 2-methylprop-2-enoate
CID 174534430
benzene;pentyl 2-methylprop-2-enoate
CID 174465726
3-methylhexadecyl 2-methylprop-2-enoate
CID 140601644
3-butylhexadecyl 2-methylprop-2-enoate
CID 140601631
4-(4-benzoyl-2,3-dihydroxyphenoxy)hexyl 2-methylprop-2-enoate
CID 174599139

Frequently Asked Questions

What is the IUPAC name of 3-(4-benzoylphenoxy)nonyl 2-methylprop-2-enoate?
The IUPAC name of 3-(4-benzoylphenoxy)nonyl 2-methylprop-2-enoate (CID 177252915) is 3-(4-benzoylphenoxy)nonyl 2-methylprop-2-enoate.
What is the SMILES notation for 3-(4-benzoylphenoxy)nonyl 2-methylprop-2-enoate?
The canonical SMILES for 3-(4-benzoylphenoxy)nonyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCC(CCCCCC)Oc1ccc(C(=O)c2ccccc2)cc1.
What is the InChIKey of 3-(4-benzoylphenoxy)nonyl 2-methylprop-2-enoate?
The InChIKey is QROKXJFKOMUSEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32O4/c1-4-5-6-10-13-23(18-19-29-26(28)20(2)3)30-24-16-14-22(15-17-24)25(27)21-11-8-7-9-12-21/h7-9,11-12,14-17,23H,2,4-6,10,13,18-19H2,1,3H3.
What are the key properties of 3-(4-benzoylphenoxy)nonyl 2-methylprop-2-enoate?
3-(4-benzoylphenoxy)nonyl 2-methylprop-2-enoate has a molecular weight of 408.54 g/mol, XLogP of 6.14, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-benzoylphenoxy)nonyl 2-methylprop-2-enoate is sourced from PubChem (CID 177252915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).