methyl 4-[[5-[2-(3,4-dichlorophenyl)ethenyl]-1-methyl-2,3-dihydro-1,4-benzodiazepin-8-yl]oxymethyl]benzoate

C27H24Cl2N2O3 — CID 85332189

IUPACmethyl 4-[[5-[2-(3,4-dichlorophenyl)ethenyl]-1-methyl-2,3-dihydro-1,4-benzodiazepin-8-yl]oxymethyl]benzoate
SMILESCOC(=O)c1ccc(COc2ccc3c(c2)N(C)CCN=C3C=Cc2ccc(Cl)c(Cl)c2)cc1
InChIInChI=1S/C27H24Cl2N2O3/c1-31-14-13-30-25(12-6-18-5-11-23(28)24(29)15-18)22-10-9-21(16-26(22)31)34-17-19-3-7-20(8-4-19)27(32)33-2/h3-12,15-16H,13-14,17H2,1-2H3
InChIKeyLWSUQXQYQGHUME-UHFFFAOYSA-N
MW495.41 g/mol
LogP6.31
Rot. Bonds6

About methyl 4-[[5-[2-(3,4-dichlorophenyl)ethenyl]-1-methyl-2,3-dihydro-1,4-benzodiazepin-8-yl]oxymethyl]benzoate

methyl 4-[[5-[2-(3,4-dichlorophenyl)ethenyl]-1-methyl-2,3-dihydro-1,4-benzodiazepin-8-yl]oxymethyl]benzoate (PubChem CID 85332189) has the molecular formula C27H24Cl2N2O3 and a molecular weight of 495.41 g/mol. Its IUPAC name is methyl 4-[[5-[2-(3,4-dichlorophenyl)ethenyl]-1-methyl-2,3-dihydro-1,4-benzodiazepin-8-yl]oxymethyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[5-[2-(3,4-dichlorophenyl)ethenyl]-1-methyl-2,3-dihydro-1,4-benzodiazepin-8-yl]oxymethyl]benzoate
PubChem CID85332189
Molecular FormulaC27H24Cl2N2O3
Molecular Weight495.41 g/mol
Exact Mass494.12
IUPAC Namemethyl 4-[[5-[2-(3,4-dichlorophenyl)ethenyl]-1-methyl-2,3-dihydro-1,4-benzodiazepin-8-yl]oxymethyl]benzoate
SMILESCOC(=O)c1ccc(COc2ccc3c(c2)N(C)CCN=C3C=Cc2ccc(Cl)c(Cl)c2)cc1
InChIInChI=1S/C27H24Cl2N2O3/c1-31-14-13-30-25(12-6-18-5-11-23(28)24(29)15-18)22-10-9-21(16-26(22)31)34-17-19-3-7-20(8-4-19)27(32)33-2/h3-12,15-16H,13-14,17H2,1-2H3
InChIKeyLWSUQXQYQGHUME-UHFFFAOYSA-N
XLogP6.31
TPSA51.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.41
LogP ≤ 56.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 4-[[5-[2-(3,4-dichlorophenyl)ethenyl]-1-methyl-2,3-dihydro-1,4-benzodiazepin-8-yl]oxymethyl]benzoate with MolForge

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Related Compounds

methyl 4-[[3-[(E)-2-(1-methyl-2,3-dihydro-1,4-benzodiazepin-5-yl)ethenyl]phenoxy]methyl]benzoate
CID 10202710
methyl 4-[[4-[2-(5,7-dichloro-8-hydroxyquinolin-2-yl)ethenyl]phenoxy]methyl]benzoate
CID 3909909
methyl 4-[[4-(3-hydroxyiminobut-1-enyl)phenoxy]methyl]benzoate
CID 2880177
(E)-1-(3,4-dichlorophenyl)-3-[3-[(4-ethylphenoxy)methyl]-4-methoxyphenyl]prop-2-en-1-one
CID 19569109
methyl 4-[(4-propanoylphenoxy)methyl]benzoate
CID 877977
methyl 4-[[6-[(4-fluorophenyl)methoxy]-3-oxo-1-benzofuran-2-ylidene]methyl]benzoate
CID 5265976
methyl 4-[[4-(hydroxymethyl)phenoxy]methyl]benzoate
CID 23631878
methyl 4-[[4-[(E)-3-(3-methoxyphenyl)-3-oxoprop-1-enyl]phenoxy]methyl]benzoate
CID 7947254
methyl 4-[[4-[(E)-(1-methyl-2-oxoindol-3-ylidene)methyl]phenoxy]methyl]benzoate
CID 7972073
methyl 4-[(4-amino-3-methylphenoxy)methyl]benzoate
CID 28942601
methyl 4-[(4-acetyl-3-ethylphenoxy)methyl]benzoate
CID 91864413
methyl 6-[(4-ethenylphenyl)methoxy]pyridine-3-carboxylate
CID 59042084

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[5-[2-(3,4-dichlorophenyl)ethenyl]-1-methyl-2,3-dihydro-1,4-benzodiazepin-8-yl]oxymethyl]benzoate?
The IUPAC name of methyl 4-[[5-[2-(3,4-dichlorophenyl)ethenyl]-1-methyl-2,3-dihydro-1,4-benzodiazepin-8-yl]oxymethyl]benzoate (CID 85332189) is methyl 4-[[5-[2-(3,4-dichlorophenyl)ethenyl]-1-methyl-2,3-dihydro-1,4-benzodiazepin-8-yl]oxymethyl]benzoate.
What is the SMILES notation for methyl 4-[[5-[2-(3,4-dichlorophenyl)ethenyl]-1-methyl-2,3-dihydro-1,4-benzodiazepin-8-yl]oxymethyl]benzoate?
The canonical SMILES for methyl 4-[[5-[2-(3,4-dichlorophenyl)ethenyl]-1-methyl-2,3-dihydro-1,4-benzodiazepin-8-yl]oxymethyl]benzoate is COC(=O)c1ccc(COc2ccc3c(c2)N(C)CCN=C3C=Cc2ccc(Cl)c(Cl)c2)cc1.
What is the InChIKey of methyl 4-[[5-[2-(3,4-dichlorophenyl)ethenyl]-1-methyl-2,3-dihydro-1,4-benzodiazepin-8-yl]oxymethyl]benzoate?
The InChIKey is LWSUQXQYQGHUME-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24Cl2N2O3/c1-31-14-13-30-25(12-6-18-5-11-23(28)24(29)15-18)22-10-9-21(16-26(22)31)34-17-19-3-7-20(8-4-19)27(32)33-2/h3-12,15-16H,13-14,17H2,1-2H3.
What are the key properties of methyl 4-[[5-[2-(3,4-dichlorophenyl)ethenyl]-1-methyl-2,3-dihydro-1,4-benzodiazepin-8-yl]oxymethyl]benzoate?
methyl 4-[[5-[2-(3,4-dichlorophenyl)ethenyl]-1-methyl-2,3-dihydro-1,4-benzodiazepin-8-yl]oxymethyl]benzoate has a molecular weight of 495.41 g/mol, XLogP of 6.31, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[5-[2-(3,4-dichlorophenyl)ethenyl]-1-methyl-2,3-dihydro-1,4-benzodiazepin-8-yl]oxymethyl]benzoate is sourced from PubChem (CID 85332189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).