2-[[5-(3-amino-4-methoxyphenyl)-1,2,3-trimethoxy-8,9-dihydrobenzo[7]annulen-7-ylidene]amino]oxy-N-hydroxyacetamide

C23H27N3O7 — CID 78090398

IUPAC2-[[5-(3-amino-4-methoxyphenyl)-1,2,3-trimethoxy-8,9-dihydrobenzo[7]annulen-7-ylidene]amino]oxy-N-hydroxyacetamide
SMILESCOc1ccc(C2=CC(=NOCC(=O)NO)CCc3c2cc(OC)c(OC)c3OC)cc1N
InChIInChI=1S/C23H27N3O7/c1-29-19-8-5-13(9-18(19)24)16-10-14(26-33-12-21(27)25-28)6-7-15-17(16)11-20(30-2)23(32-4)22(15)31-3/h5,8-11,28H,6-7,12,24H2,1-4H3,(H,25,27)
InChIKeyPVLDSXMEQBZNIR-UHFFFAOYSA-N
MW457.48 g/mol
LogP2.56
Rot. Bonds8

About 2-[[5-(3-amino-4-methoxyphenyl)-1,2,3-trimethoxy-8,9-dihydrobenzo[7]annulen-7-ylidene]amino]oxy-N-hydroxyacetamide

2-[[5-(3-amino-4-methoxyphenyl)-1,2,3-trimethoxy-8,9-dihydrobenzo[7]annulen-7-ylidene]amino]oxy-N-hydroxyacetamide (PubChem CID 78090398) has the molecular formula C23H27N3O7 and a molecular weight of 457.48 g/mol. Its IUPAC name is 2-[[5-(3-amino-4-methoxyphenyl)-1,2,3-trimethoxy-8,9-dihydrobenzo[7]annulen-7-ylidene]amino]oxy-N-hydroxyacetamide.

Molecular Properties

Compound Name2-[[5-(3-amino-4-methoxyphenyl)-1,2,3-trimethoxy-8,9-dihydrobenzo[7]annulen-7-ylidene]amino]oxy-N-hydroxyacetamide
PubChem CID78090398
Molecular FormulaC23H27N3O7
Molecular Weight457.48 g/mol
Exact Mass457.18
IUPAC Name2-[[5-(3-amino-4-methoxyphenyl)-1,2,3-trimethoxy-8,9-dihydrobenzo[7]annulen-7-ylidene]amino]oxy-N-hydroxyacetamide
SMILESCOc1ccc(C2=CC(=NOCC(=O)NO)CCc3c2cc(OC)c(OC)c3OC)cc1N
InChIInChI=1S/C23H27N3O7/c1-29-19-8-5-13(9-18(19)24)16-10-14(26-33-12-21(27)25-28)6-7-15-17(16)11-20(30-2)23(32-4)22(15)31-3/h5,8-11,28H,6-7,12,24H2,1-4H3,(H,25,27)
InChIKeyPVLDSXMEQBZNIR-UHFFFAOYSA-N
XLogP2.56
TPSA133.86 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.48
LogP ≤ 52.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[5-[7-[2-(hydroxyamino)-2-oxoethoxy]imino-1,2,3-trimethoxy-8,9-dihydrobenzo[7]annulen-5-yl]-2-methoxyphenyl]carbamic acid
CID 89415405
1-[(E)-[5-[3-[tert-butyl(dimethyl)silyl]oxy-4-methoxyphenyl]-1,2,3-trimethoxy-8,9-dihydrobenzo[7]annulen-7-ylidene]amino]oxypropan-2-one
CID 172952033
2-methoxy-5-(1,2,3-trimethoxy-7-methyl-8,9-dihydro-7H-benzo[7]annulen-5-yl)aniline
CID 89416873
tert-butyl N-[5-(3-amino-4-hydroxyphenyl)-1,2,3-trimethoxy-8,9-dihydro-7H-benzo[7]annulen-7-yl]carbamate
CID 144536162
disodium;[2-methoxy-5-(1,2,3-trimethoxy-7-oxo-8,9-dihydrobenzo[7]annulen-5-yl)phenyl] phosphate
CID 140663643
5-[(7E)-7-hydroxyimino-1,3-dimethoxy-2-(oxolan-2-yloxy)-8,9-dihydrobenzo[7]annulen-5-yl]-2-methoxyphenol
CID 89416791
2-[[5-(3-hydroxy-4-methoxyphenyl)-7,8,9-trimethoxy-1-benzoxepin-3-ylidene]amino]oxyacetic acid;(2,3,4,5,6-pentafluorophenyl) 2-[[5-(3-hydroxy-4-methoxyphenyl)-7,8,9-trimethoxy-1-benzoxepin-3-ylidene]amino]oxyacetate
CID 159481356
[3-hydroxy-6-[2-methoxy-5-(1,2,3-trimethoxy-7-oxo-8,9-dihydrobenzo[7]annulen-5-yl)phenoxy]carbonyl-8-methyl-4-oxo-1-phenylnonan-2-yl]azanium chloride
CID 159128650
5-(3-amino-4-methoxyphenyl)-2-methoxyaniline
CID 22646067
4-O-(9H-fluoren-9-ylmethyl) 1-O-[(7S)-1,2,3-trimethoxy-5-(4-methoxy-3-methylphenyl)-8,9-dihydro-7H-benzo[7]annulen-7-yl] 2-(2-methylpropyl)butanedioate
CID 162086061
2-hydroxy-5,6,7-trimethoxy-3,4-dihydronaphthalene-1-carboxylic acid
CID 151109403
5-(7-hydroxy-1,2,3-trimethoxy-8,9-dihydro-7H-benzo[7]annulen-5-yl)-2-methoxybenzene-1,3-diol
CID 123678061

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(3-amino-4-methoxyphenyl)-1,2,3-trimethoxy-8,9-dihydrobenzo[7]annulen-7-ylidene]amino]oxy-N-hydroxyacetamide?
The IUPAC name of 2-[[5-(3-amino-4-methoxyphenyl)-1,2,3-trimethoxy-8,9-dihydrobenzo[7]annulen-7-ylidene]amino]oxy-N-hydroxyacetamide (CID 78090398) is 2-[[5-(3-amino-4-methoxyphenyl)-1,2,3-trimethoxy-8,9-dihydrobenzo[7]annulen-7-ylidene]amino]oxy-N-hydroxyacetamide.
What is the SMILES notation for 2-[[5-(3-amino-4-methoxyphenyl)-1,2,3-trimethoxy-8,9-dihydrobenzo[7]annulen-7-ylidene]amino]oxy-N-hydroxyacetamide?
The canonical SMILES for 2-[[5-(3-amino-4-methoxyphenyl)-1,2,3-trimethoxy-8,9-dihydrobenzo[7]annulen-7-ylidene]amino]oxy-N-hydroxyacetamide is COc1ccc(C2=CC(=NOCC(=O)NO)CCc3c2cc(OC)c(OC)c3OC)cc1N.
What is the InChIKey of 2-[[5-(3-amino-4-methoxyphenyl)-1,2,3-trimethoxy-8,9-dihydrobenzo[7]annulen-7-ylidene]amino]oxy-N-hydroxyacetamide?
The InChIKey is PVLDSXMEQBZNIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O7/c1-29-19-8-5-13(9-18(19)24)16-10-14(26-33-12-21(27)25-28)6-7-15-17(16)11-20(30-2)23(32-4)22(15)31-3/h5,8-11,28H,6-7,12,24H2,1-4H3,(H,25,27).
What are the key properties of 2-[[5-(3-amino-4-methoxyphenyl)-1,2,3-trimethoxy-8,9-dihydrobenzo[7]annulen-7-ylidene]amino]oxy-N-hydroxyacetamide?
2-[[5-(3-amino-4-methoxyphenyl)-1,2,3-trimethoxy-8,9-dihydrobenzo[7]annulen-7-ylidene]amino]oxy-N-hydroxyacetamide has a molecular weight of 457.48 g/mol, XLogP of 2.56, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(3-amino-4-methoxyphenyl)-1,2,3-trimethoxy-8,9-dihydrobenzo[7]annulen-7-ylidene]amino]oxy-N-hydroxyacetamide is sourced from PubChem (CID 78090398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).