2-[4-(1-acetyl-2-phenyl-2,3-dihydro-1,5-benzodiazepin-4-yl)phenoxy]acetic acid

C25H22N2O4 — CID 2728690

IUPAC2-[4-(1-acetyl-2-phenyl-2,3-dihydro-1,5-benzodiazepin-4-yl)phenoxy]acetic acid
SMILESCC(=O)N1c2ccccc2N=C(c2ccc(OCC(=O)O)cc2)CC1c1ccccc1
InChIInChI=1S/C25H22N2O4/c1-17(28)27-23-10-6-5-9-21(23)26-22(15-24(27)19-7-3-2-4-8-19)18-11-13-20(14-12-18)31-16-25(29)30/h2-14,24H,15-16H2,1H3,(H,29,30)
InChIKeyCHHHCBYVRHTJAN-UHFFFAOYSA-N
MW414.46 g/mol
LogP4.77
Rot. Bonds5

About 2-[4-(1-acetyl-2-phenyl-2,3-dihydro-1,5-benzodiazepin-4-yl)phenoxy]acetic acid

2-[4-(1-acetyl-2-phenyl-2,3-dihydro-1,5-benzodiazepin-4-yl)phenoxy]acetic acid (PubChem CID 2728690) has the molecular formula C25H22N2O4 and a molecular weight of 414.46 g/mol. Its IUPAC name is 2-[4-(1-acetyl-2-phenyl-2,3-dihydro-1,5-benzodiazepin-4-yl)phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-(1-acetyl-2-phenyl-2,3-dihydro-1,5-benzodiazepin-4-yl)phenoxy]acetic acid
PubChem CID2728690
Molecular FormulaC25H22N2O4
Molecular Weight414.46 g/mol
Exact Mass414.16
IUPAC Name2-[4-(1-acetyl-2-phenyl-2,3-dihydro-1,5-benzodiazepin-4-yl)phenoxy]acetic acid
SMILESCC(=O)N1c2ccccc2N=C(c2ccc(OCC(=O)O)cc2)CC1c1ccccc1
InChIInChI=1S/C25H22N2O4/c1-17(28)27-23-10-6-5-9-21(23)26-22(15-24(27)19-7-3-2-4-8-19)18-11-13-20(14-12-18)31-16-25(29)30/h2-14,24H,15-16H2,1H3,(H,29,30)
InChIKeyCHHHCBYVRHTJAN-UHFFFAOYSA-N
XLogP4.77
TPSA79.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.46
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-(4-chlorophenyl)-2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzodiazepin-1-yl]ethanone
CID 2967936
1-[(2R)-4-(4-chlorophenyl)-2-(4-fluorophenyl)-2,3-dihydro-1,5-benzodiazepin-1-yl]ethanone
CID 40637453
1-[(2S)-2-(4-fluorophenyl)-4-(4-iodophenyl)-2,3-dihydro-1,5-benzodiazepin-1-yl]ethanone
CID 1279581
[2-(1-acetyl-2-phenyl-2,3-dihydro-1,5-benzodiazepin-4-yl)phenyl] acetate
CID 101489179
[(2R)-2,4-diphenyl-2,3-dihydro-1,5-benzodiazepin-1-yl]-phenylmethanone
CID 7103038
1-[(3R)-5-(4-hydroxyphenyl)-3-(4-phenylmethoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 135831365
1-[(3S)-5-[4-[(2S)-3-[4-[(2S)-3-[4-[(3R)-2-acetyl-3-phenyl-3,4-dihydropyrazol-5-yl]phenoxy]-2-hydroxypropyl]piperazin-1-yl]-2-hydroxypropoxy]phenyl]-3-phenyl-3,4-dihydropyrazol-2-yl]ethanone
CID 99663713
1-[(3S)-5-(4-hydroxyphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]ethanone
CID 901843
1-[5-(4-chlorophenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]ethanone
CID 14741508
N-phenyl-2-[4-(2-phenyl-2,3-dihydro-1,5-benzothiazepin-4-yl)phenoxy]acetamide
CID 2728667
1-[5-(4-ethoxyphenyl)-3-(4-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 5235035
1-[5-(3,4-dichlorophenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]ethanone
CID 5083839

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1-acetyl-2-phenyl-2,3-dihydro-1,5-benzodiazepin-4-yl)phenoxy]acetic acid?
The IUPAC name of 2-[4-(1-acetyl-2-phenyl-2,3-dihydro-1,5-benzodiazepin-4-yl)phenoxy]acetic acid (CID 2728690) is 2-[4-(1-acetyl-2-phenyl-2,3-dihydro-1,5-benzodiazepin-4-yl)phenoxy]acetic acid.
What is the SMILES notation for 2-[4-(1-acetyl-2-phenyl-2,3-dihydro-1,5-benzodiazepin-4-yl)phenoxy]acetic acid?
The canonical SMILES for 2-[4-(1-acetyl-2-phenyl-2,3-dihydro-1,5-benzodiazepin-4-yl)phenoxy]acetic acid is CC(=O)N1c2ccccc2N=C(c2ccc(OCC(=O)O)cc2)CC1c1ccccc1.
What is the InChIKey of 2-[4-(1-acetyl-2-phenyl-2,3-dihydro-1,5-benzodiazepin-4-yl)phenoxy]acetic acid?
The InChIKey is CHHHCBYVRHTJAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N2O4/c1-17(28)27-23-10-6-5-9-21(23)26-22(15-24(27)19-7-3-2-4-8-19)18-11-13-20(14-12-18)31-16-25(29)30/h2-14,24H,15-16H2,1H3,(H,29,30).
What are the key properties of 2-[4-(1-acetyl-2-phenyl-2,3-dihydro-1,5-benzodiazepin-4-yl)phenoxy]acetic acid?
2-[4-(1-acetyl-2-phenyl-2,3-dihydro-1,5-benzodiazepin-4-yl)phenoxy]acetic acid has a molecular weight of 414.46 g/mol, XLogP of 4.77, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1-acetyl-2-phenyl-2,3-dihydro-1,5-benzodiazepin-4-yl)phenoxy]acetic acid is sourced from PubChem (CID 2728690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).