(NE)-N-[4,5,6-trimethoxy-3-(3,4,5-trimethoxyphenyl)-2,3-dihydroinden-1-ylidene]hydroxylamine

C21H25NO7 — CID 44568039

IUPAC(NE)-N-[4,5,6-trimethoxy-3-(3,4,5-trimethoxyphenyl)-2,3-dihydroinden-1-ylidene]hydroxylamine
SMILESCOc1cc(C2C/C(=N\O)c3cc(OC)c(OC)c(OC)c32)cc(OC)c1OC
InChIInChI=1S/C21H25NO7/c1-24-15-7-11(8-16(25-2)19(15)27-4)12-9-14(22-23)13-10-17(26-3)20(28-5)21(29-6)18(12)13/h7-8,10,12,23H,9H2,1-6H3/b22-14+
InChIKeyPGZDKIOMFRFTMR-HYARGMPZSA-N
MW403.43 g/mol
LogP3.45
Rot. Bonds7

About (NE)-N-[4,5,6-trimethoxy-3-(3,4,5-trimethoxyphenyl)-2,3-dihydroinden-1-ylidene]hydroxylamine

(NE)-N-[4,5,6-trimethoxy-3-(3,4,5-trimethoxyphenyl)-2,3-dihydroinden-1-ylidene]hydroxylamine (PubChem CID 44568039) has the molecular formula C21H25NO7 and a molecular weight of 403.43 g/mol. Its IUPAC name is (NE)-N-[4,5,6-trimethoxy-3-(3,4,5-trimethoxyphenyl)-2,3-dihydroinden-1-ylidene]hydroxylamine.

Molecular Properties

Compound Name(NE)-N-[4,5,6-trimethoxy-3-(3,4,5-trimethoxyphenyl)-2,3-dihydroinden-1-ylidene]hydroxylamine
PubChem CID44568039
Molecular FormulaC21H25NO7
Molecular Weight403.43 g/mol
Exact Mass403.16
IUPAC Name(NE)-N-[4,5,6-trimethoxy-3-(3,4,5-trimethoxyphenyl)-2,3-dihydroinden-1-ylidene]hydroxylamine
SMILESCOc1cc(C2C/C(=N\O)c3cc(OC)c(OC)c(OC)c32)cc(OC)c1OC
InChIInChI=1S/C21H25NO7/c1-24-15-7-11(8-16(25-2)19(15)27-4)12-9-14(22-23)13-10-17(26-3)20(28-5)21(29-6)18(12)13/h7-8,10,12,23H,9H2,1-6H3/b22-14+
InChIKeyPGZDKIOMFRFTMR-HYARGMPZSA-N
XLogP3.45
TPSA87.97 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.43
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4,5,6-trimethoxy-3-(3-methoxyphenyl)-2,3-dihydroinden-1-one
CID 44568001
N-(5,6-dimethoxy-3-methyl-2,3-dihydroinden-1-ylidene)hydroxylamine
CID 131881394
(3R,3aR,6S,6aR)-3,6-bis(3,4,5-trimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan
CID 10049223
[3-(hydroxymethyl)-5,6,7-trimethoxy-4-(3,4,5-trimethoxyphenyl)-1,2,3,4-tetrahydronaphthalen-2-yl]methanol
CID 72773069
(4S)-5,7-dimethoxy-4-(3,4,5-trimethoxyphenyl)-3,4-dihydrochromen-2-one
CID 6540112
4-[(3S,3aR,6S,6aR)-6-(3,4,5-trimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2,6-dimethoxyphenol
CID 44555396
5,6-dimethoxy-2-(3,4,5-trimethoxybenzoyl)-2,3-dihydroinden-1-one
CID 45101493
(10S)-10-(3,4,5-trimethoxyphenyl)-2,3,5,7,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-8,12-dione
CID 135831171
(10R)-10-(3,4,5-trimethoxyphenyl)-2,3,5,7,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-8,12-dione
CID 135831172
10-(3,4,5-trimethoxyphenyl)-2,3,5,7,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-8,12-dione
CID 135413840
(NE)-N-(6,7-dimethoxy-2,3-dihydrochromen-4-ylidene)hydroxylamine
CID 119092048
1,2,3-trimethoxy-5-[(1R,3R)-2-methoxy-3-(3,4,5-trimethoxyphenyl)cyclopentyl]benzene
CID 15004762

Frequently Asked Questions

What is the IUPAC name of (NE)-N-[4,5,6-trimethoxy-3-(3,4,5-trimethoxyphenyl)-2,3-dihydroinden-1-ylidene]hydroxylamine?
The IUPAC name of (NE)-N-[4,5,6-trimethoxy-3-(3,4,5-trimethoxyphenyl)-2,3-dihydroinden-1-ylidene]hydroxylamine (CID 44568039) is (NE)-N-[4,5,6-trimethoxy-3-(3,4,5-trimethoxyphenyl)-2,3-dihydroinden-1-ylidene]hydroxylamine.
What is the SMILES notation for (NE)-N-[4,5,6-trimethoxy-3-(3,4,5-trimethoxyphenyl)-2,3-dihydroinden-1-ylidene]hydroxylamine?
The canonical SMILES for (NE)-N-[4,5,6-trimethoxy-3-(3,4,5-trimethoxyphenyl)-2,3-dihydroinden-1-ylidene]hydroxylamine is COc1cc(C2C/C(=N\O)c3cc(OC)c(OC)c(OC)c32)cc(OC)c1OC.
What is the InChIKey of (NE)-N-[4,5,6-trimethoxy-3-(3,4,5-trimethoxyphenyl)-2,3-dihydroinden-1-ylidene]hydroxylamine?
The InChIKey is PGZDKIOMFRFTMR-HYARGMPZSA-N. The full InChI is InChI=1S/C21H25NO7/c1-24-15-7-11(8-16(25-2)19(15)27-4)12-9-14(22-23)13-10-17(26-3)20(28-5)21(29-6)18(12)13/h7-8,10,12,23H,9H2,1-6H3/b22-14+.
What are the key properties of (NE)-N-[4,5,6-trimethoxy-3-(3,4,5-trimethoxyphenyl)-2,3-dihydroinden-1-ylidene]hydroxylamine?
(NE)-N-[4,5,6-trimethoxy-3-(3,4,5-trimethoxyphenyl)-2,3-dihydroinden-1-ylidene]hydroxylamine has a molecular weight of 403.43 g/mol, XLogP of 3.45, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-[4,5,6-trimethoxy-3-(3,4,5-trimethoxyphenyl)-2,3-dihydroinden-1-ylidene]hydroxylamine is sourced from PubChem (CID 44568039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).