3-(2-methoxyphenyl)-N-[(3,4,5-trihydroxy-6-methoxyoxan-2-yl)methyl]prop-2-enamide

C17H23NO7 — CID 123706681

IUPAC3-(2-methoxyphenyl)-N-[(3,4,5-trihydroxy-6-methoxyoxan-2-yl)methyl]prop-2-enamide
SMILESCOc1ccccc1C=CC(=O)NCC1OC(OC)C(O)C(O)C1O
InChIInChI=1S/C17H23NO7/c1-23-11-6-4-3-5-10(11)7-8-13(19)18-9-12-14(20)15(21)16(22)17(24-2)25-12/h3-8,12,14-17,20-22H,9H2,1-2H3,(H,18,19)
InChIKeyZMXCIHTZOFTCMB-UHFFFAOYSA-N
MW353.37 g/mol
LogP-0.72
Rot. Bonds6

About 3-(2-methoxyphenyl)-N-[(3,4,5-trihydroxy-6-methoxyoxan-2-yl)methyl]prop-2-enamide

3-(2-methoxyphenyl)-N-[(3,4,5-trihydroxy-6-methoxyoxan-2-yl)methyl]prop-2-enamide (PubChem CID 123706681) has the molecular formula C17H23NO7 and a molecular weight of 353.37 g/mol. Its IUPAC name is 3-(2-methoxyphenyl)-N-[(3,4,5-trihydroxy-6-methoxyoxan-2-yl)methyl]prop-2-enamide.

Molecular Properties

Compound Name3-(2-methoxyphenyl)-N-[(3,4,5-trihydroxy-6-methoxyoxan-2-yl)methyl]prop-2-enamide
PubChem CID123706681
Molecular FormulaC17H23NO7
Molecular Weight353.37 g/mol
Exact Mass353.15
IUPAC Name3-(2-methoxyphenyl)-N-[(3,4,5-trihydroxy-6-methoxyoxan-2-yl)methyl]prop-2-enamide
SMILESCOc1ccccc1C=CC(=O)NCC1OC(OC)C(O)C(O)C1O
InChIInChI=1S/C17H23NO7/c1-23-11-6-4-3-5-10(11)7-8-13(19)18-9-12-14(20)15(21)16(22)17(24-2)25-12/h3-8,12,14-17,20-22H,9H2,1-2H3,(H,18,19)
InChIKeyZMXCIHTZOFTCMB-UHFFFAOYSA-N
XLogP-0.72
TPSA117.48 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.37
LogP ≤ 5-0.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-(3,4-dimethoxyphenyl)-N-[(3,4,5-trihydroxy-6-methoxyoxan-2-yl)methyl]prop-2-enamide
CID 123273578
(E)-1-(2-methoxyphenyl)-5-[(2R,4R,5S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]pent-1-en-3-one
CID 158960056
N-hydroxy-3-(2-methoxyphenyl)prop-2-enamide
CID 123173944
(E)-3-(2-methoxyphenyl)-N-[[(2S)-oxolan-2-yl]methyl]prop-2-enamide
CID 895784
2-[3-(2-methoxyphenyl)prop-2-enoylamino]acetyl chloride
CID 57046657
N-benzyl-3-(2-methoxyphenyl)prop-2-enamide
CID 2927846
(E)-3-(3,4-dimethoxyphenyl)-N-[(3,4,5-trihydroxy-6-methyloxan-2-yl)methyl]prop-2-enamide
CID 134582435
2-[[2-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]acetyl]amino]acetic acid
CID 43387522
N-heptyl-3-(2-methoxyphenyl)prop-2-enamide
CID 3506378
N-[(4-fluorophenyl)methyl]-3-(2-methoxyphenyl)prop-2-enamide
CID 4797449
(E)-3-(2-methoxyphenyl)-N-[(2R)-2-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]propyl]prop-2-enamide
CID 40648014
3-methoxy-2-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]propanoic acid
CID 81077200

Frequently Asked Questions

What is the IUPAC name of 3-(2-methoxyphenyl)-N-[(3,4,5-trihydroxy-6-methoxyoxan-2-yl)methyl]prop-2-enamide?
The IUPAC name of 3-(2-methoxyphenyl)-N-[(3,4,5-trihydroxy-6-methoxyoxan-2-yl)methyl]prop-2-enamide (CID 123706681) is 3-(2-methoxyphenyl)-N-[(3,4,5-trihydroxy-6-methoxyoxan-2-yl)methyl]prop-2-enamide.
What is the SMILES notation for 3-(2-methoxyphenyl)-N-[(3,4,5-trihydroxy-6-methoxyoxan-2-yl)methyl]prop-2-enamide?
The canonical SMILES for 3-(2-methoxyphenyl)-N-[(3,4,5-trihydroxy-6-methoxyoxan-2-yl)methyl]prop-2-enamide is COc1ccccc1C=CC(=O)NCC1OC(OC)C(O)C(O)C1O.
What is the InChIKey of 3-(2-methoxyphenyl)-N-[(3,4,5-trihydroxy-6-methoxyoxan-2-yl)methyl]prop-2-enamide?
The InChIKey is ZMXCIHTZOFTCMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO7/c1-23-11-6-4-3-5-10(11)7-8-13(19)18-9-12-14(20)15(21)16(22)17(24-2)25-12/h3-8,12,14-17,20-22H,9H2,1-2H3,(H,18,19).
What are the key properties of 3-(2-methoxyphenyl)-N-[(3,4,5-trihydroxy-6-methoxyoxan-2-yl)methyl]prop-2-enamide?
3-(2-methoxyphenyl)-N-[(3,4,5-trihydroxy-6-methoxyoxan-2-yl)methyl]prop-2-enamide has a molecular weight of 353.37 g/mol, XLogP of -0.72, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methoxyphenyl)-N-[(3,4,5-trihydroxy-6-methoxyoxan-2-yl)methyl]prop-2-enamide is sourced from PubChem (CID 123706681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).