methyl 4-[[3-[(E)-2-(1-methyl-2,3-dihydro-1,4-benzodiazepin-5-yl)ethenyl]phenoxy]methyl]benzoate

C27H26N2O3 — CID 10202710

IUPACmethyl 4-[[3-[(E)-2-(1-methyl-2,3-dihydro-1,4-benzodiazepin-5-yl)ethenyl]phenoxy]methyl]benzoate
SMILESCOC(=O)c1ccc(COc2cccc(/C=C/C3=NCCN(C)c4ccccc43)c2)cc1
InChIInChI=1S/C27H26N2O3/c1-29-17-16-28-25(24-8-3-4-9-26(24)29)15-12-20-6-5-7-23(18-20)32-19-21-10-13-22(14-11-21)27(30)31-2/h3-15,18H,16-17,19H2,1-2H3/b15-12+
InChIKeyNSDHRWXGHOEREZ-NTCAYCPXSA-N
MW426.52 g/mol
LogP5.00
Rot. Bonds6

About methyl 4-[[3-[(E)-2-(1-methyl-2,3-dihydro-1,4-benzodiazepin-5-yl)ethenyl]phenoxy]methyl]benzoate

methyl 4-[[3-[(E)-2-(1-methyl-2,3-dihydro-1,4-benzodiazepin-5-yl)ethenyl]phenoxy]methyl]benzoate (PubChem CID 10202710) has the molecular formula C27H26N2O3 and a molecular weight of 426.52 g/mol. Its IUPAC name is methyl 4-[[3-[(E)-2-(1-methyl-2,3-dihydro-1,4-benzodiazepin-5-yl)ethenyl]phenoxy]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[3-[(E)-2-(1-methyl-2,3-dihydro-1,4-benzodiazepin-5-yl)ethenyl]phenoxy]methyl]benzoate
PubChem CID10202710
Molecular FormulaC27H26N2O3
Molecular Weight426.52 g/mol
Exact Mass426.19
IUPAC Namemethyl 4-[[3-[(E)-2-(1-methyl-2,3-dihydro-1,4-benzodiazepin-5-yl)ethenyl]phenoxy]methyl]benzoate
SMILESCOC(=O)c1ccc(COc2cccc(/C=C/C3=NCCN(C)c4ccccc43)c2)cc1
InChIInChI=1S/C27H26N2O3/c1-29-17-16-28-25(24-8-3-4-9-26(24)29)15-12-20-6-5-7-23(18-20)32-19-21-10-13-22(14-11-21)27(30)31-2/h3-15,18H,16-17,19H2,1-2H3/b15-12+
InChIKeyNSDHRWXGHOEREZ-NTCAYCPXSA-N
XLogP5.00
TPSA51.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.52
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 4-[[3-[(E)-2-(1-methyl-2,3-dihydro-1,4-benzodiazepin-5-yl)ethenyl]phenoxy]methyl]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[3-[(E)-2-(1-methyl-2,3-dihydro-1,4-benzodiazepin-5-yl)ethenyl]phenoxy]methyl]benzoate?
The IUPAC name of methyl 4-[[3-[(E)-2-(1-methyl-2,3-dihydro-1,4-benzodiazepin-5-yl)ethenyl]phenoxy]methyl]benzoate (CID 10202710) is methyl 4-[[3-[(E)-2-(1-methyl-2,3-dihydro-1,4-benzodiazepin-5-yl)ethenyl]phenoxy]methyl]benzoate.
What is the SMILES notation for methyl 4-[[3-[(E)-2-(1-methyl-2,3-dihydro-1,4-benzodiazepin-5-yl)ethenyl]phenoxy]methyl]benzoate?
The canonical SMILES for methyl 4-[[3-[(E)-2-(1-methyl-2,3-dihydro-1,4-benzodiazepin-5-yl)ethenyl]phenoxy]methyl]benzoate is COC(=O)c1ccc(COc2cccc(/C=C/C3=NCCN(C)c4ccccc43)c2)cc1.
What is the InChIKey of methyl 4-[[3-[(E)-2-(1-methyl-2,3-dihydro-1,4-benzodiazepin-5-yl)ethenyl]phenoxy]methyl]benzoate?
The InChIKey is NSDHRWXGHOEREZ-NTCAYCPXSA-N. The full InChI is InChI=1S/C27H26N2O3/c1-29-17-16-28-25(24-8-3-4-9-26(24)29)15-12-20-6-5-7-23(18-20)32-19-21-10-13-22(14-11-21)27(30)31-2/h3-15,18H,16-17,19H2,1-2H3/b15-12+.
What are the key properties of methyl 4-[[3-[(E)-2-(1-methyl-2,3-dihydro-1,4-benzodiazepin-5-yl)ethenyl]phenoxy]methyl]benzoate?
methyl 4-[[3-[(E)-2-(1-methyl-2,3-dihydro-1,4-benzodiazepin-5-yl)ethenyl]phenoxy]methyl]benzoate has a molecular weight of 426.52 g/mol, XLogP of 5.00, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[3-[(E)-2-(1-methyl-2,3-dihydro-1,4-benzodiazepin-5-yl)ethenyl]phenoxy]methyl]benzoate is sourced from PubChem (CID 10202710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).