[3-(5-benzoyl-3,4-dihydroxy-2-methoxyphenyl)-2-ethylphenyl] prop-2-enoate

C25H22O6 — CID 174526648

IUPAC[3-(5-benzoyl-3,4-dihydroxy-2-methoxyphenyl)-2-ethylphenyl] prop-2-enoate
SMILESC=CC(=O)Oc1cccc(-c2cc(C(=O)c3ccccc3)c(O)c(O)c2OC)c1CC
InChIInChI=1S/C25H22O6/c1-4-16-17(12-9-13-20(16)31-21(26)5-2)18-14-19(23(28)24(29)25(18)30-3)22(27)15-10-7-6-8-11-15/h5-14,28-29H,2,4H2,1,3H3
InChIKeyLDISKJHGIDLZHQ-UHFFFAOYSA-N
MW418.45 g/mol
LogP4.66
Rot. Bonds7

About [3-(5-benzoyl-3,4-dihydroxy-2-methoxyphenyl)-2-ethylphenyl] prop-2-enoate

[3-(5-benzoyl-3,4-dihydroxy-2-methoxyphenyl)-2-ethylphenyl] prop-2-enoate (PubChem CID 174526648) has the molecular formula C25H22O6 and a molecular weight of 418.45 g/mol. Its IUPAC name is [3-(5-benzoyl-3,4-dihydroxy-2-methoxyphenyl)-2-ethylphenyl] prop-2-enoate.

Molecular Properties

Compound Name[3-(5-benzoyl-3,4-dihydroxy-2-methoxyphenyl)-2-ethylphenyl] prop-2-enoate
PubChem CID174526648
Molecular FormulaC25H22O6
Molecular Weight418.45 g/mol
Exact Mass418.14
IUPAC Name[3-(5-benzoyl-3,4-dihydroxy-2-methoxyphenyl)-2-ethylphenyl] prop-2-enoate
SMILESC=CC(=O)Oc1cccc(-c2cc(C(=O)c3ccccc3)c(O)c(O)c2OC)c1CC
InChIInChI=1S/C25H22O6/c1-4-16-17(12-9-13-20(16)31-21(26)5-2)18-14-19(23(28)24(29)25(18)30-3)22(27)15-10-7-6-8-11-15/h5-14,28-29H,2,4H2,1,3H3
InChIKeyLDISKJHGIDLZHQ-UHFFFAOYSA-N
XLogP4.66
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.45
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [3-(5-benzoyl-3,4-dihydroxy-2-methoxyphenyl)-2-ethylphenyl] prop-2-enoate with MolForge

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Related Compounds

(3-benzoyl-2-hydroxyphenyl) prop-2-enoate
CID 21134250
(2-benzoyl-5-hydroxyphenyl) prop-2-enoate
CID 139962678
(2-benzoyl-4-methylphenyl) prop-2-enoate
CID 89073800
(3-ethyl-2-hydroxy-4-methoxyphenyl)-phenylmethanone
CID 18714090
(2-benzoyl-4-tert-butylphenyl) prop-2-enoate
CID 141437960
(2-methoxyphenyl) prop-2-enoate
CID 22987486
(2-hydroxy-3,5-dimethoxy-4-methylphenyl)-phenylmethanone
CID 174443655
[3-(2-chloropropan-2-yl)-2-ethylphenyl] prop-2-enoate
CID 54355967
azane;(2-ethyl-3-methyl-4-phenylphenyl) prop-2-enoate;hydrochloride
CID 174661584
CID 87284936
CID 87284936
benzoic acid;(2-hydroxyphenyl) prop-2-enoate
CID 174625141
(4-ethyl-3,5-dimethoxyphenyl) prop-2-enoate
CID 18361938

Frequently Asked Questions

What is the IUPAC name of [3-(5-benzoyl-3,4-dihydroxy-2-methoxyphenyl)-2-ethylphenyl] prop-2-enoate?
The IUPAC name of [3-(5-benzoyl-3,4-dihydroxy-2-methoxyphenyl)-2-ethylphenyl] prop-2-enoate (CID 174526648) is [3-(5-benzoyl-3,4-dihydroxy-2-methoxyphenyl)-2-ethylphenyl] prop-2-enoate.
What is the SMILES notation for [3-(5-benzoyl-3,4-dihydroxy-2-methoxyphenyl)-2-ethylphenyl] prop-2-enoate?
The canonical SMILES for [3-(5-benzoyl-3,4-dihydroxy-2-methoxyphenyl)-2-ethylphenyl] prop-2-enoate is C=CC(=O)Oc1cccc(-c2cc(C(=O)c3ccccc3)c(O)c(O)c2OC)c1CC.
What is the InChIKey of [3-(5-benzoyl-3,4-dihydroxy-2-methoxyphenyl)-2-ethylphenyl] prop-2-enoate?
The InChIKey is LDISKJHGIDLZHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22O6/c1-4-16-17(12-9-13-20(16)31-21(26)5-2)18-14-19(23(28)24(29)25(18)30-3)22(27)15-10-7-6-8-11-15/h5-14,28-29H,2,4H2,1,3H3.
What are the key properties of [3-(5-benzoyl-3,4-dihydroxy-2-methoxyphenyl)-2-ethylphenyl] prop-2-enoate?
[3-(5-benzoyl-3,4-dihydroxy-2-methoxyphenyl)-2-ethylphenyl] prop-2-enoate has a molecular weight of 418.45 g/mol, XLogP of 4.66, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(5-benzoyl-3,4-dihydroxy-2-methoxyphenyl)-2-ethylphenyl] prop-2-enoate is sourced from PubChem (CID 174526648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).