[3,4-dihydroxy-2-(methylamino)phenyl]-(2-hydroxy-3,4,5-trimethoxyphenyl)methanone

C17H19NO7 — CID 162820408

IUPAC[3,4-dihydroxy-2-(methylamino)phenyl]-(2-hydroxy-3,4,5-trimethoxyphenyl)methanone
SMILESCNc1c(C(=O)c2cc(OC)c(OC)c(OC)c2O)ccc(O)c1O
InChIInChI=1S/C17H19NO7/c1-18-12-8(5-6-10(19)15(12)22)13(20)9-7-11(23-2)16(24-3)17(25-4)14(9)21/h5-7,18-19,21-22H,1-4H3
InChIKeyIBPJLAPGAPPOJA-UHFFFAOYSA-N
MW349.34 g/mol
LogP2.10
Rot. Bonds6

About [3,4-dihydroxy-2-(methylamino)phenyl]-(2-hydroxy-3,4,5-trimethoxyphenyl)methanone

[3,4-dihydroxy-2-(methylamino)phenyl]-(2-hydroxy-3,4,5-trimethoxyphenyl)methanone (PubChem CID 162820408) has the molecular formula C17H19NO7 and a molecular weight of 349.34 g/mol. Its IUPAC name is [3,4-dihydroxy-2-(methylamino)phenyl]-(2-hydroxy-3,4,5-trimethoxyphenyl)methanone.

Molecular Properties

Compound Name[3,4-dihydroxy-2-(methylamino)phenyl]-(2-hydroxy-3,4,5-trimethoxyphenyl)methanone
PubChem CID162820408
Molecular FormulaC17H19NO7
Molecular Weight349.34 g/mol
Exact Mass349.12
IUPAC Name[3,4-dihydroxy-2-(methylamino)phenyl]-(2-hydroxy-3,4,5-trimethoxyphenyl)methanone
SMILESCNc1c(C(=O)c2cc(OC)c(OC)c(OC)c2O)ccc(O)c1O
InChIInChI=1S/C17H19NO7/c1-18-12-8(5-6-10(19)15(12)22)13(20)9-7-11(23-2)16(24-3)17(25-4)14(9)21/h5-7,18-19,21-22H,1-4H3
InChIKeyIBPJLAPGAPPOJA-UHFFFAOYSA-N
XLogP2.10
TPSA117.48 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.34
LogP ≤ 52.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

2-hydroxy-3,4,5-trimethoxy-N-methylbenzamide
CID 141383481
(2,4-dihydroxyphenyl)-(2-hydroxy-3,4-dimethoxyphenyl)methanone
CID 66596654
(2,4-dihydroxyphenyl)-(3,4,5-trimethoxyphenyl)methanone
CID 18004169
(2,3-dihydroxy-4-methoxyphenyl)-(2,3,4-trihydroxyphenyl)methanone
CID 19910328
(2-hydroxy-3,4,5-trimethoxyphenyl)-quinolin-6-ylmethanone
CID 122182218
(2-hydroxy-3,5-dimethoxy-4-methylphenyl)-phenylmethanone
CID 174443655
2,4-dihydroxy-3-methoxybenzoic acid
CID 3021603
2,4-diamino-5-(2-hydroxy-3,4,5-trimethoxybenzoyl)-1H-pyrimidin-6-one
CID 136717412
(4-hydroxy-3,5-dimethoxyphenyl)-(3-hydroxy-2-methoxy-4-methylphenyl)methanone
CID 159246346
2-[(4-hydroxy-3-methoxycarbonylphenyl)sulfonylamino]-3,4,5-trimethoxybenzoic acid
CID 55894761
(2,3-dihydroxy-4-methoxyphenyl)-phenylmethanone;(2,4-dihydroxyphenyl)-phenylmethanone
CID 159803973
(2-fluorophenyl)-(2-hydroxy-3,4-dimethoxyphenyl)methanone
CID 15750347

Frequently Asked Questions

What is the IUPAC name of [3,4-dihydroxy-2-(methylamino)phenyl]-(2-hydroxy-3,4,5-trimethoxyphenyl)methanone?
The IUPAC name of [3,4-dihydroxy-2-(methylamino)phenyl]-(2-hydroxy-3,4,5-trimethoxyphenyl)methanone (CID 162820408) is [3,4-dihydroxy-2-(methylamino)phenyl]-(2-hydroxy-3,4,5-trimethoxyphenyl)methanone.
What is the SMILES notation for [3,4-dihydroxy-2-(methylamino)phenyl]-(2-hydroxy-3,4,5-trimethoxyphenyl)methanone?
The canonical SMILES for [3,4-dihydroxy-2-(methylamino)phenyl]-(2-hydroxy-3,4,5-trimethoxyphenyl)methanone is CNc1c(C(=O)c2cc(OC)c(OC)c(OC)c2O)ccc(O)c1O.
What is the InChIKey of [3,4-dihydroxy-2-(methylamino)phenyl]-(2-hydroxy-3,4,5-trimethoxyphenyl)methanone?
The InChIKey is IBPJLAPGAPPOJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO7/c1-18-12-8(5-6-10(19)15(12)22)13(20)9-7-11(23-2)16(24-3)17(25-4)14(9)21/h5-7,18-19,21-22H,1-4H3.
What are the key properties of [3,4-dihydroxy-2-(methylamino)phenyl]-(2-hydroxy-3,4,5-trimethoxyphenyl)methanone?
[3,4-dihydroxy-2-(methylamino)phenyl]-(2-hydroxy-3,4,5-trimethoxyphenyl)methanone has a molecular weight of 349.34 g/mol, XLogP of 2.10, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3,4-dihydroxy-2-(methylamino)phenyl]-(2-hydroxy-3,4,5-trimethoxyphenyl)methanone is sourced from PubChem (CID 162820408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).