(4Z)-2-[4-[[1-(2,6-dimethylphenyl)pyrrolidin-3-yl]methoxy]phenyl]-6-methyl-1,3,6,2-dioxazaborocine-4,8-diol

C24H29BN2O5 — CID 123879143

IUPAC(4Z)-2-[4-[[1-(2,6-dimethylphenyl)pyrrolidin-3-yl]methoxy]phenyl]-6-methyl-1,3,6,2-dioxazaborocine-4,8-diol
SMILESCc1cccc(C)c1N1CCC(COc2ccc(B3OC(O)=CN(C)/C=C(/O)O3)cc2)C1
InChIInChI=1S/C24H29BN2O5/c1-17-5-4-6-18(2)24(17)27-12-11-19(13-27)16-30-21-9-7-20(8-10-21)25-31-22(28)14-26(3)15-23(29)32-25/h4-10,14-15,19,28-29H,11-13,16H2,1-3H3/b22-14-,23-15?
InChIKeyMOEJHTGLTBPMNB-RGUAWGTLSA-N
MW436.32 g/mol
LogP3.60
Rot. Bonds5

About (4Z)-2-[4-[[1-(2,6-dimethylphenyl)pyrrolidin-3-yl]methoxy]phenyl]-6-methyl-1,3,6,2-dioxazaborocine-4,8-diol

(4Z)-2-[4-[[1-(2,6-dimethylphenyl)pyrrolidin-3-yl]methoxy]phenyl]-6-methyl-1,3,6,2-dioxazaborocine-4,8-diol (PubChem CID 123879143) has the molecular formula C24H29BN2O5 and a molecular weight of 436.32 g/mol. Its IUPAC name is (4Z)-2-[4-[[1-(2,6-dimethylphenyl)pyrrolidin-3-yl]methoxy]phenyl]-6-methyl-1,3,6,2-dioxazaborocine-4,8-diol.

Molecular Properties

Compound Name(4Z)-2-[4-[[1-(2,6-dimethylphenyl)pyrrolidin-3-yl]methoxy]phenyl]-6-methyl-1,3,6,2-dioxazaborocine-4,8-diol
PubChem CID123879143
Molecular FormulaC24H29BN2O5
Molecular Weight436.32 g/mol
Exact Mass436.22
IUPAC Name(4Z)-2-[4-[[1-(2,6-dimethylphenyl)pyrrolidin-3-yl]methoxy]phenyl]-6-methyl-1,3,6,2-dioxazaborocine-4,8-diol
SMILESCc1cccc(C)c1N1CCC(COc2ccc(B3OC(O)=CN(C)/C=C(/O)O3)cc2)C1
InChIInChI=1S/C24H29BN2O5/c1-17-5-4-6-18(2)24(17)27-12-11-19(13-27)16-30-21-9-7-20(8-10-21)25-31-22(28)14-26(3)15-23(29)32-25/h4-10,14-15,19,28-29H,11-13,16H2,1-3H3/b22-14-,23-15?
InChIKeyMOEJHTGLTBPMNB-RGUAWGTLSA-N
XLogP3.60
TPSA74.63 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.32
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4Z)-2-[4-[[1-(2,6-dimethylphenyl)pyrrolidin-3-yl]methoxy]phenyl]-6-methyl-1,3,6,2-dioxazaborocine-4,8-diol?
The IUPAC name of (4Z)-2-[4-[[1-(2,6-dimethylphenyl)pyrrolidin-3-yl]methoxy]phenyl]-6-methyl-1,3,6,2-dioxazaborocine-4,8-diol (CID 123879143) is (4Z)-2-[4-[[1-(2,6-dimethylphenyl)pyrrolidin-3-yl]methoxy]phenyl]-6-methyl-1,3,6,2-dioxazaborocine-4,8-diol.
What is the SMILES notation for (4Z)-2-[4-[[1-(2,6-dimethylphenyl)pyrrolidin-3-yl]methoxy]phenyl]-6-methyl-1,3,6,2-dioxazaborocine-4,8-diol?
The canonical SMILES for (4Z)-2-[4-[[1-(2,6-dimethylphenyl)pyrrolidin-3-yl]methoxy]phenyl]-6-methyl-1,3,6,2-dioxazaborocine-4,8-diol is Cc1cccc(C)c1N1CCC(COc2ccc(B3OC(O)=CN(C)/C=C(/O)O3)cc2)C1.
What is the InChIKey of (4Z)-2-[4-[[1-(2,6-dimethylphenyl)pyrrolidin-3-yl]methoxy]phenyl]-6-methyl-1,3,6,2-dioxazaborocine-4,8-diol?
The InChIKey is MOEJHTGLTBPMNB-RGUAWGTLSA-N. The full InChI is InChI=1S/C24H29BN2O5/c1-17-5-4-6-18(2)24(17)27-12-11-19(13-27)16-30-21-9-7-20(8-10-21)25-31-22(28)14-26(3)15-23(29)32-25/h4-10,14-15,19,28-29H,11-13,16H2,1-3H3/b22-14-,23-15?.
What are the key properties of (4Z)-2-[4-[[1-(2,6-dimethylphenyl)pyrrolidin-3-yl]methoxy]phenyl]-6-methyl-1,3,6,2-dioxazaborocine-4,8-diol?
(4Z)-2-[4-[[1-(2,6-dimethylphenyl)pyrrolidin-3-yl]methoxy]phenyl]-6-methyl-1,3,6,2-dioxazaborocine-4,8-diol has a molecular weight of 436.32 g/mol, XLogP of 3.60, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-2-[4-[[1-(2,6-dimethylphenyl)pyrrolidin-3-yl]methoxy]phenyl]-6-methyl-1,3,6,2-dioxazaborocine-4,8-diol is sourced from PubChem (CID 123879143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).