2-[4-methoxy-3-[1-[(4-methylphenyl)methyl]-2-oxo-3H-1,4-benzodiazepin-5-yl]phenyl]acetic acid

C26H24N2O4 — CID 70689411

IUPAC2-[4-methoxy-3-[1-[(4-methylphenyl)methyl]-2-oxo-3H-1,4-benzodiazepin-5-yl]phenyl]acetic acid
SMILESCOc1ccc(CC(=O)O)cc1C1=NCC(=O)N(Cc2ccc(C)cc2)c2ccccc21
InChIInChI=1S/C26H24N2O4/c1-17-7-9-18(10-8-17)16-28-22-6-4-3-5-20(22)26(27-15-24(28)29)21-13-19(14-25(30)31)11-12-23(21)32-2/h3-13H,14-16H2,1-2H3,(H,30,31)
InChIKeyXWNQVEPCBCVYHV-UHFFFAOYSA-N
MW428.49 g/mol
LogP4.01
Rot. Bonds6

About 2-[4-methoxy-3-[1-[(4-methylphenyl)methyl]-2-oxo-3H-1,4-benzodiazepin-5-yl]phenyl]acetic acid

2-[4-methoxy-3-[1-[(4-methylphenyl)methyl]-2-oxo-3H-1,4-benzodiazepin-5-yl]phenyl]acetic acid (PubChem CID 70689411) has the molecular formula C26H24N2O4 and a molecular weight of 428.49 g/mol. Its IUPAC name is 2-[4-methoxy-3-[1-[(4-methylphenyl)methyl]-2-oxo-3H-1,4-benzodiazepin-5-yl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-methoxy-3-[1-[(4-methylphenyl)methyl]-2-oxo-3H-1,4-benzodiazepin-5-yl]phenyl]acetic acid
PubChem CID70689411
Molecular FormulaC26H24N2O4
Molecular Weight428.49 g/mol
Exact Mass428.17
IUPAC Name2-[4-methoxy-3-[1-[(4-methylphenyl)methyl]-2-oxo-3H-1,4-benzodiazepin-5-yl]phenyl]acetic acid
SMILESCOc1ccc(CC(=O)O)cc1C1=NCC(=O)N(Cc2ccc(C)cc2)c2ccccc21
InChIInChI=1S/C26H24N2O4/c1-17-7-9-18(10-8-17)16-28-22-6-4-3-5-20(22)26(27-15-24(28)29)21-13-19(14-25(30)31)11-12-23(21)32-2/h3-13H,14-16H2,1-2H3,(H,30,31)
InChIKeyXWNQVEPCBCVYHV-UHFFFAOYSA-N
XLogP4.01
TPSA79.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.49
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-methoxy-3-[1-[(4-methylphenyl)methyl]-2-oxo-3H-1,4-benzodiazepin-5-yl]phenyl]acetic acid?
The IUPAC name of 2-[4-methoxy-3-[1-[(4-methylphenyl)methyl]-2-oxo-3H-1,4-benzodiazepin-5-yl]phenyl]acetic acid (CID 70689411) is 2-[4-methoxy-3-[1-[(4-methylphenyl)methyl]-2-oxo-3H-1,4-benzodiazepin-5-yl]phenyl]acetic acid.
What is the SMILES notation for 2-[4-methoxy-3-[1-[(4-methylphenyl)methyl]-2-oxo-3H-1,4-benzodiazepin-5-yl]phenyl]acetic acid?
The canonical SMILES for 2-[4-methoxy-3-[1-[(4-methylphenyl)methyl]-2-oxo-3H-1,4-benzodiazepin-5-yl]phenyl]acetic acid is COc1ccc(CC(=O)O)cc1C1=NCC(=O)N(Cc2ccc(C)cc2)c2ccccc21.
What is the InChIKey of 2-[4-methoxy-3-[1-[(4-methylphenyl)methyl]-2-oxo-3H-1,4-benzodiazepin-5-yl]phenyl]acetic acid?
The InChIKey is XWNQVEPCBCVYHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N2O4/c1-17-7-9-18(10-8-17)16-28-22-6-4-3-5-20(22)26(27-15-24(28)29)21-13-19(14-25(30)31)11-12-23(21)32-2/h3-13H,14-16H2,1-2H3,(H,30,31).
What are the key properties of 2-[4-methoxy-3-[1-[(4-methylphenyl)methyl]-2-oxo-3H-1,4-benzodiazepin-5-yl]phenyl]acetic acid?
2-[4-methoxy-3-[1-[(4-methylphenyl)methyl]-2-oxo-3H-1,4-benzodiazepin-5-yl]phenyl]acetic acid has a molecular weight of 428.49 g/mol, XLogP of 4.01, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-methoxy-3-[1-[(4-methylphenyl)methyl]-2-oxo-3H-1,4-benzodiazepin-5-yl]phenyl]acetic acid is sourced from PubChem (CID 70689411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).