1-[3-[(5-acetyl-2-hydroxy-3-methoxyanilino)methyl]-4-hydroxy-5-methoxyphenyl]ethanone

C19H21NO6 — CID 53327965

IUPAC1-[3-[(5-acetyl-2-hydroxy-3-methoxyanilino)methyl]-4-hydroxy-5-methoxyphenyl]ethanone
SMILESCOc1cc(C(C)=O)cc(CNc2cc(C(C)=O)cc(OC)c2O)c1O
InChIInChI=1S/C19H21NO6/c1-10(21)12-5-14(18(23)16(7-12)25-3)9-20-15-6-13(11(2)22)8-17(26-4)19(15)24/h5-8,20,23-24H,9H2,1-4H3
InChIKeyRDUDWYYAGDXHRB-UHFFFAOYSA-N
MW359.38 g/mol
LogP3.13
Rot. Bonds7

About 1-[3-[(5-acetyl-2-hydroxy-3-methoxyanilino)methyl]-4-hydroxy-5-methoxyphenyl]ethanone

1-[3-[(5-acetyl-2-hydroxy-3-methoxyanilino)methyl]-4-hydroxy-5-methoxyphenyl]ethanone (PubChem CID 53327965) has the molecular formula C19H21NO6 and a molecular weight of 359.38 g/mol. Its IUPAC name is 1-[3-[(5-acetyl-2-hydroxy-3-methoxyanilino)methyl]-4-hydroxy-5-methoxyphenyl]ethanone.

Molecular Properties

Compound Name1-[3-[(5-acetyl-2-hydroxy-3-methoxyanilino)methyl]-4-hydroxy-5-methoxyphenyl]ethanone
PubChem CID53327965
Molecular FormulaC19H21NO6
Molecular Weight359.38 g/mol
Exact Mass359.14
IUPAC Name1-[3-[(5-acetyl-2-hydroxy-3-methoxyanilino)methyl]-4-hydroxy-5-methoxyphenyl]ethanone
SMILESCOc1cc(C(C)=O)cc(CNc2cc(C(C)=O)cc(OC)c2O)c1O
InChIInChI=1S/C19H21NO6/c1-10(21)12-5-14(18(23)16(7-12)25-3)9-20-15-6-13(11(2)22)8-17(26-4)19(15)24/h5-8,20,23-24H,9H2,1-4H3
InChIKeyRDUDWYYAGDXHRB-UHFFFAOYSA-N
XLogP3.13
TPSA105.09 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.38
LogP ≤ 53.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[4-acetyl-2-[(5-acetyl-2-hydroxy-3-methoxyanilino)methyl]-6-methoxyphenoxy]acetate
CID 155141114
1-[3-[(5-acetyl-2-ethylsulfanyloxy-3-methoxyanilino)methyl]-4-ethylsulfanyloxy-5-methoxyphenyl]ethanone
CID 155141165
N-(5-acetyl-2-hydroxy-3-methoxyphenyl)-N-[(5-acetyl-2-hydroxy-3-methoxyphenyl)methyl]acetamide
CID 155141157
3-(2,2-dimethylpropyl)-4-hydroxy-5-methoxybenzoic acid
CID 163051387
1-[4-fluoro-3-[(2-methoxyphenyl)methylamino]phenyl]ethanone
CID 82535518
ethyl (E)-4-(5-acetyl-2-hydroxy-3-methoxyphenyl)but-2-enoate
CID 18951947
4-chloro-2-[(4-fluoro-2-methoxyanilino)methyl]-6-methoxyphenol
CID 104645918
1-(3,5-dimethoxy-4-methylphenyl)ethanone
CID 20697318
1-[3,4-dimethoxy-5-(methoxymethyl)phenyl]ethanone
CID 117321933
3-(2-hydroxy-3-methoxy-5-methoxycarbonylphenyl)-2,2-dimethylpropanoic acid
CID 117453460
4-acetyl-2-[(5-chloro-2-methoxyphenyl)methylamino]benzonitrile
CID 133456273
4-chloro-2-[(2,3-dichloroanilino)methyl]-6-methoxyphenol
CID 104663758

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(5-acetyl-2-hydroxy-3-methoxyanilino)methyl]-4-hydroxy-5-methoxyphenyl]ethanone?
The IUPAC name of 1-[3-[(5-acetyl-2-hydroxy-3-methoxyanilino)methyl]-4-hydroxy-5-methoxyphenyl]ethanone (CID 53327965) is 1-[3-[(5-acetyl-2-hydroxy-3-methoxyanilino)methyl]-4-hydroxy-5-methoxyphenyl]ethanone.
What is the SMILES notation for 1-[3-[(5-acetyl-2-hydroxy-3-methoxyanilino)methyl]-4-hydroxy-5-methoxyphenyl]ethanone?
The canonical SMILES for 1-[3-[(5-acetyl-2-hydroxy-3-methoxyanilino)methyl]-4-hydroxy-5-methoxyphenyl]ethanone is COc1cc(C(C)=O)cc(CNc2cc(C(C)=O)cc(OC)c2O)c1O.
What is the InChIKey of 1-[3-[(5-acetyl-2-hydroxy-3-methoxyanilino)methyl]-4-hydroxy-5-methoxyphenyl]ethanone?
The InChIKey is RDUDWYYAGDXHRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO6/c1-10(21)12-5-14(18(23)16(7-12)25-3)9-20-15-6-13(11(2)22)8-17(26-4)19(15)24/h5-8,20,23-24H,9H2,1-4H3.
What are the key properties of 1-[3-[(5-acetyl-2-hydroxy-3-methoxyanilino)methyl]-4-hydroxy-5-methoxyphenyl]ethanone?
1-[3-[(5-acetyl-2-hydroxy-3-methoxyanilino)methyl]-4-hydroxy-5-methoxyphenyl]ethanone has a molecular weight of 359.38 g/mol, XLogP of 3.13, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(5-acetyl-2-hydroxy-3-methoxyanilino)methyl]-4-hydroxy-5-methoxyphenyl]ethanone is sourced from PubChem (CID 53327965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).