3-benzyl-1-[2-(3-chloro-4-ethoxyphenyl)-2-oxoethyl]quinazoline-2,4-dione

C25H21ClN2O4 — CID 155322949

IUPAC3-benzyl-1-[2-(3-chloro-4-ethoxyphenyl)-2-oxoethyl]quinazoline-2,4-dione
SMILESCCOc1ccc(C(=O)Cn2c(=O)n(Cc3ccccc3)c(=O)c3ccccc32)cc1Cl
InChIInChI=1S/C25H21ClN2O4/c1-2-32-23-13-12-18(14-20(23)26)22(29)16-27-21-11-7-6-10-19(21)24(30)28(25(27)31)15-17-8-4-3-5-9-17/h3-14H,2,15-16H2,1H3
InChIKeyWTEREULAAQJGMD-UHFFFAOYSA-N
MW448.91 g/mol
LogP4.15
Rot. Bonds7

About 3-benzyl-1-[2-(3-chloro-4-ethoxyphenyl)-2-oxoethyl]quinazoline-2,4-dione

3-benzyl-1-[2-(3-chloro-4-ethoxyphenyl)-2-oxoethyl]quinazoline-2,4-dione (PubChem CID 155322949) has the molecular formula C25H21ClN2O4 and a molecular weight of 448.91 g/mol. Its IUPAC name is 3-benzyl-1-[2-(3-chloro-4-ethoxyphenyl)-2-oxoethyl]quinazoline-2,4-dione.

Molecular Properties

Compound Name3-benzyl-1-[2-(3-chloro-4-ethoxyphenyl)-2-oxoethyl]quinazoline-2,4-dione
PubChem CID155322949
Molecular FormulaC25H21ClN2O4
Molecular Weight448.91 g/mol
Exact Mass448.12
IUPAC Name3-benzyl-1-[2-(3-chloro-4-ethoxyphenyl)-2-oxoethyl]quinazoline-2,4-dione
SMILESCCOc1ccc(C(=O)Cn2c(=O)n(Cc3ccccc3)c(=O)c3ccccc32)cc1Cl
InChIInChI=1S/C25H21ClN2O4/c1-2-32-23-13-12-18(14-20(23)26)22(29)16-27-21-11-7-6-10-19(21)24(30)28(25(27)31)15-17-8-4-3-5-9-17/h3-14H,2,15-16H2,1H3
InChIKeyWTEREULAAQJGMD-UHFFFAOYSA-N
XLogP4.15
TPSA70.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.91
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[2-(3-chloro-4-ethoxyphenyl)-2-oxoethyl]-4-oxoquinoline-3-carboxylic acid
CID 155322926
methyl 2-(3-benzyl-2,4-dioxoquinazolin-1-yl)acetate
CID 154831058
N-cyclopentyl-4-[[1-[2-(3,4-dichlorophenyl)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]methyl]benzamide
CID 46247637
6-chloro-1-[2-(3-chloro-4-ethoxyphenyl)-2-oxoethyl]-3-(4-oxo-4-pyrrolidin-1-ylbutyl)quinazoline-2,4-dione
CID 155322907
1-[2-(3-chloro-4-ethoxyphenyl)-2-oxoethyl]-6,7-dimethoxy-3-[[(2S)-oxolan-2-yl]methyl]quinazoline-2,4-dione
CID 92656090
4-[[3-[2-(3-chloro-4-methoxyphenyl)ethyl]-2,4-dioxoquinazolin-1-yl]methyl]-N-hydroxybenzamide
CID 151340752
3-(3-chlorophenyl)-1-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]quinazoline-2,4-dione
CID 17147929
ethyl 2-[3-[(2,4-dichlorophenyl)methyl]-2,4-dioxoquinazolin-1-yl]acetate
CID 19838821
2-[3-[(4-chlorophenyl)methyl]-2,4-dioxoquinazolin-1-yl]-N-[(3,4-dimethoxyphenyl)methyl]acetamide
CID 46925484
2-(3-benzyl-6,7-dimethoxy-2,4-dioxoquinazolin-1-yl)acetic acid
CID 95914099
2-(3-benzyl-2,4-dioxopyrido[3,2-d]pyrimidin-1-yl)-N-(2-ethoxyphenyl)acetamide
CID 27655945
N-butan-2-yl-2-[3-[(3-chlorophenyl)methyl]-2,4-dioxoquinazolin-1-yl]acetamide
CID 46925312

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-1-[2-(3-chloro-4-ethoxyphenyl)-2-oxoethyl]quinazoline-2,4-dione?
The IUPAC name of 3-benzyl-1-[2-(3-chloro-4-ethoxyphenyl)-2-oxoethyl]quinazoline-2,4-dione (CID 155322949) is 3-benzyl-1-[2-(3-chloro-4-ethoxyphenyl)-2-oxoethyl]quinazoline-2,4-dione.
What is the SMILES notation for 3-benzyl-1-[2-(3-chloro-4-ethoxyphenyl)-2-oxoethyl]quinazoline-2,4-dione?
The canonical SMILES for 3-benzyl-1-[2-(3-chloro-4-ethoxyphenyl)-2-oxoethyl]quinazoline-2,4-dione is CCOc1ccc(C(=O)Cn2c(=O)n(Cc3ccccc3)c(=O)c3ccccc32)cc1Cl.
What is the InChIKey of 3-benzyl-1-[2-(3-chloro-4-ethoxyphenyl)-2-oxoethyl]quinazoline-2,4-dione?
The InChIKey is WTEREULAAQJGMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClN2O4/c1-2-32-23-13-12-18(14-20(23)26)22(29)16-27-21-11-7-6-10-19(21)24(30)28(25(27)31)15-17-8-4-3-5-9-17/h3-14H,2,15-16H2,1H3.
What are the key properties of 3-benzyl-1-[2-(3-chloro-4-ethoxyphenyl)-2-oxoethyl]quinazoline-2,4-dione?
3-benzyl-1-[2-(3-chloro-4-ethoxyphenyl)-2-oxoethyl]quinazoline-2,4-dione has a molecular weight of 448.91 g/mol, XLogP of 4.15, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-1-[2-(3-chloro-4-ethoxyphenyl)-2-oxoethyl]quinazoline-2,4-dione is sourced from PubChem (CID 155322949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).