but-2-enedioic acid;[2-hydroxy-5-(hydroxymethyl)-4-methoxyphenyl]-phenylmethanone

C19H18O8 — CID 70542201

IUPACbut-2-enedioic acid;[2-hydroxy-5-(hydroxymethyl)-4-methoxyphenyl]-phenylmethanone
SMILESCOc1cc(O)c(C(=O)c2ccccc2)cc1CO.O=C(O)C=CC(=O)O
InChIInChI=1S/C15H14O4.C4H4O4/c1-19-14-8-13(17)12(7-11(14)9-16)15(18)10-5-3-2-4-6-10;5-3(6)1-2-4(7)8/h2-8,16-17H,9H2,1H3;1-2H,(H,5,6)(H,7,8)
InChIKeyGLWYVWIQCGDHGS-UHFFFAOYSA-N
MW374.35 g/mol
LogP1.84
Rot. Bonds6

About but-2-enedioic acid;[2-hydroxy-5-(hydroxymethyl)-4-methoxyphenyl]-phenylmethanone

but-2-enedioic acid;[2-hydroxy-5-(hydroxymethyl)-4-methoxyphenyl]-phenylmethanone (PubChem CID 70542201) has the molecular formula C19H18O8 and a molecular weight of 374.35 g/mol. Its IUPAC name is but-2-enedioic acid;[2-hydroxy-5-(hydroxymethyl)-4-methoxyphenyl]-phenylmethanone.

Molecular Properties

Compound Namebut-2-enedioic acid;[2-hydroxy-5-(hydroxymethyl)-4-methoxyphenyl]-phenylmethanone
PubChem CID70542201
Molecular FormulaC19H18O8
Molecular Weight374.35 g/mol
Exact Mass374.10
IUPAC Namebut-2-enedioic acid;[2-hydroxy-5-(hydroxymethyl)-4-methoxyphenyl]-phenylmethanone
SMILESCOc1cc(O)c(C(=O)c2ccccc2)cc1CO.O=C(O)C=CC(=O)O
InChIInChI=1S/C15H14O4.C4H4O4/c1-19-14-8-13(17)12(7-11(14)9-16)15(18)10-5-3-2-4-6-10;5-3(6)1-2-4(7)8/h2-8,16-17H,9H2,1H3;1-2H,(H,5,6)(H,7,8)
InChIKeyGLWYVWIQCGDHGS-UHFFFAOYSA-N
XLogP1.84
TPSA141.36 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.35
LogP ≤ 51.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

bis[2-benzoyl-4-(hydroxymethyl)-5-methoxyphenyl] (Z)-but-2-enedioate
CID 70542199
2-(benzotriazol-2-yl)phenol;[5-[(5-benzoyl-4-hydroxy-2-methoxyphenyl)methyl]-2-hydroxy-4-methoxyphenyl]-phenylmethanone
CID 69340840
[5-[(5-benzoyl-2-ethoxy-4-hydroxyphenyl)methyl]-4-ethoxy-2-hydroxyphenyl]-phenylmethanone
CID 22643675
(2-hydroxy-5-methoxy-4-methylphenyl)-phenylmethanone;methane
CID 175255493
5-benzoyl-4-hydroxy-2-methoxybenzenesulfonic acid
CID 19988
5-benzoyl-4-hydroxy-2-methoxybenzenesulfonic acid
CID 87073687
[5-[(5-benzoyl-4-hydroxy-2-methoxyphenyl)-[bis(5-benzoyl-4-hydroxy-2-methoxyphenyl)methylperoxy]methyl]-2-hydroxy-4-methoxyphenyl]-phenylmethanone
CID 139830440
(E)-1-[2-hydroxy-5-(hydroxymethyl)-4-methoxyphenyl]hex-4-en-1-one
CID 11507074
5-benzoyl-4-hydroxy-2-methoxybenzenesulfonyl chloride
CID 19995129
(Z)-4-[(3-benzoyl-2-hydroxy-6-methoxyphenyl)methoxy]-4-oxobut-2-enoic acid
CID 70541463
[2-(hydroxymethyl)-3,4-dimethoxyphenyl]-phenylmethanone
CID 58297973
CID 175499515
CID 175499515

Frequently Asked Questions

What is the IUPAC name of but-2-enedioic acid;[2-hydroxy-5-(hydroxymethyl)-4-methoxyphenyl]-phenylmethanone?
The IUPAC name of but-2-enedioic acid;[2-hydroxy-5-(hydroxymethyl)-4-methoxyphenyl]-phenylmethanone (CID 70542201) is but-2-enedioic acid;[2-hydroxy-5-(hydroxymethyl)-4-methoxyphenyl]-phenylmethanone.
What is the SMILES notation for but-2-enedioic acid;[2-hydroxy-5-(hydroxymethyl)-4-methoxyphenyl]-phenylmethanone?
The canonical SMILES for but-2-enedioic acid;[2-hydroxy-5-(hydroxymethyl)-4-methoxyphenyl]-phenylmethanone is COc1cc(O)c(C(=O)c2ccccc2)cc1CO.O=C(O)C=CC(=O)O.
What is the InChIKey of but-2-enedioic acid;[2-hydroxy-5-(hydroxymethyl)-4-methoxyphenyl]-phenylmethanone?
The InChIKey is GLWYVWIQCGDHGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14O4.C4H4O4/c1-19-14-8-13(17)12(7-11(14)9-16)15(18)10-5-3-2-4-6-10;5-3(6)1-2-4(7)8/h2-8,16-17H,9H2,1H3;1-2H,(H,5,6)(H,7,8).
What are the key properties of but-2-enedioic acid;[2-hydroxy-5-(hydroxymethyl)-4-methoxyphenyl]-phenylmethanone?
but-2-enedioic acid;[2-hydroxy-5-(hydroxymethyl)-4-methoxyphenyl]-phenylmethanone has a molecular weight of 374.35 g/mol, XLogP of 1.84, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for but-2-enedioic acid;[2-hydroxy-5-(hydroxymethyl)-4-methoxyphenyl]-phenylmethanone is sourced from PubChem (CID 70542201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).