3,4,5-trimethoxy-N-[(E)-(6-methoxy-4-oxochromen-3-yl)methylideneamino]benzamide;hydrate

C21H22N2O8 — CID 139086784

IUPAC3,4,5-trimethoxy-N-[(E)-(6-methoxy-4-oxochromen-3-yl)methylideneamino]benzamide;hydrate
SMILESCOc1ccc2occ(/C=N/NC(=O)c3cc(OC)c(OC)c(OC)c3)c(=O)c2c1.O
InChIInChI=1S/C21H20N2O7.H2O/c1-26-14-5-6-16-15(9-14)19(24)13(11-30-16)10-22-23-21(25)12-7-17(27-2)20(29-4)18(8-12)28-3;/h5-11H,1-4H3,(H,23,25);1H2/b22-10+;
InChIKeyCMAXGCJLZNADPX-UAONINCZSA-N
MW430.41 g/mol
LogP1.77
Rot. Bonds7

About 3,4,5-trimethoxy-N-[(E)-(6-methoxy-4-oxochromen-3-yl)methylideneamino]benzamide;hydrate

3,4,5-trimethoxy-N-[(E)-(6-methoxy-4-oxochromen-3-yl)methylideneamino]benzamide;hydrate (PubChem CID 139086784) has the molecular formula C21H22N2O8 and a molecular weight of 430.41 g/mol. Its IUPAC name is 3,4,5-trimethoxy-N-[(E)-(6-methoxy-4-oxochromen-3-yl)methylideneamino]benzamide;hydrate.

Molecular Properties

Compound Name3,4,5-trimethoxy-N-[(E)-(6-methoxy-4-oxochromen-3-yl)methylideneamino]benzamide;hydrate
PubChem CID139086784
Molecular FormulaC21H22N2O8
Molecular Weight430.41 g/mol
Exact Mass430.14
IUPAC Name3,4,5-trimethoxy-N-[(E)-(6-methoxy-4-oxochromen-3-yl)methylideneamino]benzamide;hydrate
SMILESCOc1ccc2occ(/C=N/NC(=O)c3cc(OC)c(OC)c(OC)c3)c(=O)c2c1.O
InChIInChI=1S/C21H20N2O7.H2O/c1-26-14-5-6-16-15(9-14)19(24)13(11-30-16)10-22-23-21(25)12-7-17(27-2)20(29-4)18(8-12)28-3;/h5-11H,1-4H3,(H,23,25);1H2/b22-10+;
InChIKeyCMAXGCJLZNADPX-UAONINCZSA-N
XLogP1.77
TPSA140.09 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.41
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-hydroxy-N-[(E)-(6-methoxy-4-oxochromen-3-yl)methylideneamino]benzamide
CID 155490492
[(E)-(6-methoxy-4-oxochromen-3-yl)methylideneamino]urea
CID 6878010
N-[(2,4-dimethoxyphenyl)methylideneamino]-3,4,5-trimethoxybenzamide
CID 2592580
N-[(E)-(2,4-dimethoxyphenyl)methylideneamino]-3,4,5-trimethoxybenzamide
CID 6907854
methyl N-[(E)-(7-methoxy-4-oxochromen-3-yl)methylideneamino]carbamate
CID 177382504
3,5-dihydroxy-N-[(Z)-(6-methyl-4-oxochromen-3-yl)methylideneamino]benzamide
CID 6011150
4-butoxy-N-[(E)-(6-chloro-4-oxochromen-3-yl)methylideneamino]benzamide
CID 17385518
[(7-methoxy-4-oxochromen-3-yl)methylideneamino]thiourea
CID 936348
N-[(Z)-(6-chloro-4-oxochromen-3-yl)methylideneamino]pyridine-4-carboxamide
CID 6256828
N-[(Z)-(4-oxochromen-3-yl)methylideneamino]-3-propoxybenzamide
CID 26871479
[4-[(E)-[(3,4,5-trimethoxybenzoyl)hydrazinylidene]methyl]phenyl] 4-methoxybenzoate
CID 6162958
N-(4-methoxyphenyl)-N'-[(E)-(4-oxochromen-3-yl)methylideneamino]oxamide
CID 51060763

Frequently Asked Questions

What is the IUPAC name of 3,4,5-trimethoxy-N-[(E)-(6-methoxy-4-oxochromen-3-yl)methylideneamino]benzamide;hydrate?
The IUPAC name of 3,4,5-trimethoxy-N-[(E)-(6-methoxy-4-oxochromen-3-yl)methylideneamino]benzamide;hydrate (CID 139086784) is 3,4,5-trimethoxy-N-[(E)-(6-methoxy-4-oxochromen-3-yl)methylideneamino]benzamide;hydrate.
What is the SMILES notation for 3,4,5-trimethoxy-N-[(E)-(6-methoxy-4-oxochromen-3-yl)methylideneamino]benzamide;hydrate?
The canonical SMILES for 3,4,5-trimethoxy-N-[(E)-(6-methoxy-4-oxochromen-3-yl)methylideneamino]benzamide;hydrate is COc1ccc2occ(/C=N/NC(=O)c3cc(OC)c(OC)c(OC)c3)c(=O)c2c1.O.
What is the InChIKey of 3,4,5-trimethoxy-N-[(E)-(6-methoxy-4-oxochromen-3-yl)methylideneamino]benzamide;hydrate?
The InChIKey is CMAXGCJLZNADPX-UAONINCZSA-N. The full InChI is InChI=1S/C21H20N2O7.H2O/c1-26-14-5-6-16-15(9-14)19(24)13(11-30-16)10-22-23-21(25)12-7-17(27-2)20(29-4)18(8-12)28-3;/h5-11H,1-4H3,(H,23,25);1H2/b22-10+;.
What are the key properties of 3,4,5-trimethoxy-N-[(E)-(6-methoxy-4-oxochromen-3-yl)methylideneamino]benzamide;hydrate?
3,4,5-trimethoxy-N-[(E)-(6-methoxy-4-oxochromen-3-yl)methylideneamino]benzamide;hydrate has a molecular weight of 430.41 g/mol, XLogP of 1.77, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5-trimethoxy-N-[(E)-(6-methoxy-4-oxochromen-3-yl)methylideneamino]benzamide;hydrate is sourced from PubChem (CID 139086784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).