(3-benzoyl-2-hydroxy-6-methoxyphenyl)methyl 2-methylprop-2-enoate

C19H18O5 — CID 169082393

IUPAC(3-benzoyl-2-hydroxy-6-methoxyphenyl)methyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCc1c(OC)ccc(C(=O)c2ccccc2)c1O
InChIInChI=1S/C19H18O5/c1-12(2)19(22)24-11-15-16(23-3)10-9-14(18(15)21)17(20)13-7-5-4-6-8-13/h4-10,21H,1,11H2,2-3H3
InChIKeyAVCDFOFIBPUKOO-UHFFFAOYSA-N
MW326.35 g/mol
LogP3.25
Rot. Bonds6

About (3-benzoyl-2-hydroxy-6-methoxyphenyl)methyl 2-methylprop-2-enoate

(3-benzoyl-2-hydroxy-6-methoxyphenyl)methyl 2-methylprop-2-enoate (PubChem CID 169082393) has the molecular formula C19H18O5 and a molecular weight of 326.35 g/mol. Its IUPAC name is (3-benzoyl-2-hydroxy-6-methoxyphenyl)methyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name(3-benzoyl-2-hydroxy-6-methoxyphenyl)methyl 2-methylprop-2-enoate
PubChem CID169082393
Molecular FormulaC19H18O5
Molecular Weight326.35 g/mol
Exact Mass326.12
IUPAC Name(3-benzoyl-2-hydroxy-6-methoxyphenyl)methyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCc1c(OC)ccc(C(=O)c2ccccc2)c1O
InChIInChI=1S/C19H18O5/c1-12(2)19(22)24-11-15-16(23-3)10-9-14(18(15)21)17(20)13-7-5-4-6-8-13/h4-10,21H,1,11H2,2-3H3
InChIKeyAVCDFOFIBPUKOO-UHFFFAOYSA-N
XLogP3.25
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.35
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(3-ethyl-2-hydroxy-4-methoxyphenyl)-phenylmethanone
CID 18714090
(Z)-4-[(3-benzoyl-2-hydroxy-6-methoxyphenyl)methoxy]-4-oxobut-2-enoic acid
CID 70541463
(2-hydroxy-4-methoxy-3-propylphenyl)-phenylmethanone
CID 86122742
2-(3-benzoyl-2,6-dihydroxyphenyl)ethyl 2-methylprop-2-enoate
CID 169082390
2-(4-benzoyl-2,3-dihydroxyphenoxy)ethyl 2-methylprop-2-enoate
CID 141385428
(4-benzoylphenyl)methyl 2-methylprop-2-enoate
CID 140797450
1-(4-benzoyl-2,3-dihydroxyphenoxy)ethyl 2-methylprop-2-enoate
CID 174820774
4-(4-benzoyl-2,3-dihydroxyphenoxy)hexyl 2-methylprop-2-enoate
CID 174599139
(2-hydroxy-4-methoxy-3-prop-1-enylphenyl)-phenylmethanone
CID 67658213
(2,3-dihydroxy-4-methoxyphenyl)-phenylmethanone;(2,4-dihydroxyphenyl)-phenylmethanone
CID 159803973
3-[3-[(3-benzoyl-2-hydroxy-6-methoxyphenyl)methyl]-2-hydroxy-4-methoxyphenyl]benzaldehyde
CID 139891703
[2-(hydroxymethyl)-3,4-dimethoxyphenyl]-phenylmethanone
CID 58297973

Frequently Asked Questions

What is the IUPAC name of (3-benzoyl-2-hydroxy-6-methoxyphenyl)methyl 2-methylprop-2-enoate?
The IUPAC name of (3-benzoyl-2-hydroxy-6-methoxyphenyl)methyl 2-methylprop-2-enoate (CID 169082393) is (3-benzoyl-2-hydroxy-6-methoxyphenyl)methyl 2-methylprop-2-enoate.
What is the SMILES notation for (3-benzoyl-2-hydroxy-6-methoxyphenyl)methyl 2-methylprop-2-enoate?
The canonical SMILES for (3-benzoyl-2-hydroxy-6-methoxyphenyl)methyl 2-methylprop-2-enoate is C=C(C)C(=O)OCc1c(OC)ccc(C(=O)c2ccccc2)c1O.
What is the InChIKey of (3-benzoyl-2-hydroxy-6-methoxyphenyl)methyl 2-methylprop-2-enoate?
The InChIKey is AVCDFOFIBPUKOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18O5/c1-12(2)19(22)24-11-15-16(23-3)10-9-14(18(15)21)17(20)13-7-5-4-6-8-13/h4-10,21H,1,11H2,2-3H3.
What are the key properties of (3-benzoyl-2-hydroxy-6-methoxyphenyl)methyl 2-methylprop-2-enoate?
(3-benzoyl-2-hydroxy-6-methoxyphenyl)methyl 2-methylprop-2-enoate has a molecular weight of 326.35 g/mol, XLogP of 3.25, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-benzoyl-2-hydroxy-6-methoxyphenyl)methyl 2-methylprop-2-enoate is sourced from PubChem (CID 169082393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).