(4Z)-2-[4-[(4-chloro-2,3-dihydro-1H-inden-1-yl)oxy]phenyl]-6-methyl-1,3,6,2-dioxazaborocine-4,8-diol

C20H19BClNO5 — CID 123224029

IUPAC(4Z)-2-[4-[(4-chloro-2,3-dihydro-1H-inden-1-yl)oxy]phenyl]-6-methyl-1,3,6,2-dioxazaborocine-4,8-diol
SMILESCN1C=C(O)OB(c2ccc(OC3CCc4c(Cl)cccc43)cc2)O/C(O)=C\1
InChIInChI=1S/C20H19BClNO5/c1-23-11-19(24)27-21(28-20(25)12-23)13-5-7-14(8-6-13)26-18-10-9-15-16(18)3-2-4-17(15)22/h2-8,11-12,18,24-25H,9-10H2,1H3/b19-11-,20-12?
InChIKeyQNQGRUPAGZSGKX-HBVRNIDHSA-N
MW399.64 g/mol
LogP3.79
Rot. Bonds3

About (4Z)-2-[4-[(4-chloro-2,3-dihydro-1H-inden-1-yl)oxy]phenyl]-6-methyl-1,3,6,2-dioxazaborocine-4,8-diol

(4Z)-2-[4-[(4-chloro-2,3-dihydro-1H-inden-1-yl)oxy]phenyl]-6-methyl-1,3,6,2-dioxazaborocine-4,8-diol (PubChem CID 123224029) has the molecular formula C20H19BClNO5 and a molecular weight of 399.64 g/mol. Its IUPAC name is (4Z)-2-[4-[(4-chloro-2,3-dihydro-1H-inden-1-yl)oxy]phenyl]-6-methyl-1,3,6,2-dioxazaborocine-4,8-diol.

Molecular Properties

Compound Name(4Z)-2-[4-[(4-chloro-2,3-dihydro-1H-inden-1-yl)oxy]phenyl]-6-methyl-1,3,6,2-dioxazaborocine-4,8-diol
PubChem CID123224029
Molecular FormulaC20H19BClNO5
Molecular Weight399.64 g/mol
Exact Mass399.10
IUPAC Name(4Z)-2-[4-[(4-chloro-2,3-dihydro-1H-inden-1-yl)oxy]phenyl]-6-methyl-1,3,6,2-dioxazaborocine-4,8-diol
SMILESCN1C=C(O)OB(c2ccc(OC3CCc4c(Cl)cccc43)cc2)O/C(O)=C\1
InChIInChI=1S/C20H19BClNO5/c1-23-11-19(24)27-21(28-20(25)12-23)13-5-7-14(8-6-13)26-18-10-9-15-16(18)3-2-4-17(15)22/h2-8,11-12,18,24-25H,9-10H2,1H3/b19-11-,20-12?
InChIKeyQNQGRUPAGZSGKX-HBVRNIDHSA-N
XLogP3.79
TPSA71.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.64
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (4Z)-2-[4-[(4-chloro-2,3-dihydro-1H-inden-1-yl)oxy]phenyl]-6-methyl-1,3,6,2-dioxazaborocine-4,8-diol with MolForge

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Related Compounds

(4Z)-6-methyl-2-[4-[[4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-1,3,6,2-dioxazaborocine-4,8-diol
CID 123874791
(4Z,7Z)-2-[4-[[(1R)-4-[(3-methoxy-2-pyridinyl)oxy]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-6-methyl-1,3,6,2-dioxazaborocine-4,8-diol
CID 123683553
6-methyl-2-[4-[[(1R)-4-phenoxy-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-1,3,6,2-dioxazaborocane-4,8-dione
CID 70938335
2-[4-[[(1R)-4-[(6-methoxy-2-pyridinyl)oxy]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione
CID 70938361
(3S)-3-[4-[[(1R)-4-chloro-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-3-ethoxypropan-1-ol
CID 67058210
4-[[(1R)-4,6-dichloro-2,3-dihydro-1H-inden-1-yl]oxy]benzenethiol
CID 139298700
2-[4-[[(1R)-4-[(6-methoxy-3-pyridinyl)oxy]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione;5-[4-[[(1R)-4-[(6-methoxy-3-pyridinyl)oxy]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-1-oxo-1,2-thiazol-3-one
CID 159994968
4-[4-[[(1S)-4,6-dichloro-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-3,5-dimethyl-1,2,4-triazole
CID 173094096
1,4-diphenoxy-2,3-dihydro-1H-indene
CID 141398687
methyl (3S)-3-ethoxy-3-[4-[(4-ethyl-2,3-dihydro-1H-inden-1-yl)oxy]phenyl]propanoate
CID 67058169
2-(4-chloro-2,3-dihydro-1H-inden-1-yl)phenol
CID 173127017
[(1S)-4-chloro-2,3-dihydro-1H-inden-1-yl] 2-[(3R)-1,1-dioxothiolan-3-yl]acetate
CID 97212535

Frequently Asked Questions

What is the IUPAC name of (4Z)-2-[4-[(4-chloro-2,3-dihydro-1H-inden-1-yl)oxy]phenyl]-6-methyl-1,3,6,2-dioxazaborocine-4,8-diol?
The IUPAC name of (4Z)-2-[4-[(4-chloro-2,3-dihydro-1H-inden-1-yl)oxy]phenyl]-6-methyl-1,3,6,2-dioxazaborocine-4,8-diol (CID 123224029) is (4Z)-2-[4-[(4-chloro-2,3-dihydro-1H-inden-1-yl)oxy]phenyl]-6-methyl-1,3,6,2-dioxazaborocine-4,8-diol.
What is the SMILES notation for (4Z)-2-[4-[(4-chloro-2,3-dihydro-1H-inden-1-yl)oxy]phenyl]-6-methyl-1,3,6,2-dioxazaborocine-4,8-diol?
The canonical SMILES for (4Z)-2-[4-[(4-chloro-2,3-dihydro-1H-inden-1-yl)oxy]phenyl]-6-methyl-1,3,6,2-dioxazaborocine-4,8-diol is CN1C=C(O)OB(c2ccc(OC3CCc4c(Cl)cccc43)cc2)O/C(O)=C\1.
What is the InChIKey of (4Z)-2-[4-[(4-chloro-2,3-dihydro-1H-inden-1-yl)oxy]phenyl]-6-methyl-1,3,6,2-dioxazaborocine-4,8-diol?
The InChIKey is QNQGRUPAGZSGKX-HBVRNIDHSA-N. The full InChI is InChI=1S/C20H19BClNO5/c1-23-11-19(24)27-21(28-20(25)12-23)13-5-7-14(8-6-13)26-18-10-9-15-16(18)3-2-4-17(15)22/h2-8,11-12,18,24-25H,9-10H2,1H3/b19-11-,20-12?.
What are the key properties of (4Z)-2-[4-[(4-chloro-2,3-dihydro-1H-inden-1-yl)oxy]phenyl]-6-methyl-1,3,6,2-dioxazaborocine-4,8-diol?
(4Z)-2-[4-[(4-chloro-2,3-dihydro-1H-inden-1-yl)oxy]phenyl]-6-methyl-1,3,6,2-dioxazaborocine-4,8-diol has a molecular weight of 399.64 g/mol, XLogP of 3.79, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-2-[4-[(4-chloro-2,3-dihydro-1H-inden-1-yl)oxy]phenyl]-6-methyl-1,3,6,2-dioxazaborocine-4,8-diol is sourced from PubChem (CID 123224029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).