2-[7-chloro-3-(4-ethoxyphenyl)-2,4-dioxoquinazolin-1-yl]butanoic acid

C20H19ClN2O5 — CID 42810748

IUPAC2-[7-chloro-3-(4-ethoxyphenyl)-2,4-dioxoquinazolin-1-yl]butanoic acid
SMILESCCOc1ccc(-n2c(=O)c3ccc(Cl)cc3n(C(CC)C(=O)O)c2=O)cc1
InChIInChI=1S/C20H19ClN2O5/c1-3-16(19(25)26)23-17-11-12(21)5-10-15(17)18(24)22(20(23)27)13-6-8-14(9-7-13)28-4-2/h5-11,16H,3-4H2,1-2H3,(H,25,26)
InChIKeyYEMKFYXLAJDQSE-UHFFFAOYSA-N
MW402.83 g/mol
LogP3.24
Rot. Bonds6

About 2-[7-chloro-3-(4-ethoxyphenyl)-2,4-dioxoquinazolin-1-yl]butanoic acid

2-[7-chloro-3-(4-ethoxyphenyl)-2,4-dioxoquinazolin-1-yl]butanoic acid (PubChem CID 42810748) has the molecular formula C20H19ClN2O5 and a molecular weight of 402.83 g/mol. Its IUPAC name is 2-[7-chloro-3-(4-ethoxyphenyl)-2,4-dioxoquinazolin-1-yl]butanoic acid.

Molecular Properties

Compound Name2-[7-chloro-3-(4-ethoxyphenyl)-2,4-dioxoquinazolin-1-yl]butanoic acid
PubChem CID42810748
Molecular FormulaC20H19ClN2O5
Molecular Weight402.83 g/mol
Exact Mass402.10
IUPAC Name2-[7-chloro-3-(4-ethoxyphenyl)-2,4-dioxoquinazolin-1-yl]butanoic acid
SMILESCCOc1ccc(-n2c(=O)c3ccc(Cl)cc3n(C(CC)C(=O)O)c2=O)cc1
InChIInChI=1S/C20H19ClN2O5/c1-3-16(19(25)26)23-17-11-12(21)5-10-15(17)18(24)22(20(23)27)13-6-8-14(9-7-13)28-4-2/h5-11,16H,3-4H2,1-2H3,(H,25,26)
InChIKeyYEMKFYXLAJDQSE-UHFFFAOYSA-N
XLogP3.24
TPSA90.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.83
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-2-[7-chloro-3-(4-ethoxyphenyl)-2,4-dioxoquinazolin-1-yl]-N-(2-methylpropyl)propanamide
CID 93302190
2-[7-chloro-3-(4-methoxyphenyl)-2,4-dioxoquinazolin-1-yl]propanoic acid
CID 42810737
(2S)-N-[(2R)-butan-2-yl]-2-[7-chloro-3-(3-methylphenyl)-2,4-dioxoquinazolin-1-yl]butanamide
CID 93302210
2,6-bis(4-ethoxyphenyl)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone
CID 2731134
1-[(4-acetylpiperazin-1-yl)methyl]-8-chloro-4-(4-ethoxyphenyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 27135746
(2R)-2-[7-chloro-3-(3-methylphenyl)-2,4-dioxoquinazolin-1-yl]-N-[(4-fluorophenyl)methyl]butanamide
CID 93302213
2-(5-chloro-2-oxo-1,3-benzoxazol-3-yl)butanoic acid
CID 82344618
(2R)-2-[7-chloro-3-(3-methoxyphenyl)-2,4-dioxoquinazolin-1-yl]-N-(2-methoxyethyl)propanamide
CID 93302133
(2R)-2-[3-(3-chloro-4-fluorophenyl)-2,4-dioxoquinazolin-1-yl]-N-(2-methylpropyl)butanamide
CID 93304312
2,4-dichloro-N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-N-propylbenzamide
CID 4561997
(2S)-2-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-ethoxyphenyl)propanamide
CID 26517105
2-(2,4-dioxo-3-phenylquinazolin-1-yl)-N-(4-ethoxyphenyl)acetamide
CID 17147912

Frequently Asked Questions

What is the IUPAC name of 2-[7-chloro-3-(4-ethoxyphenyl)-2,4-dioxoquinazolin-1-yl]butanoic acid?
The IUPAC name of 2-[7-chloro-3-(4-ethoxyphenyl)-2,4-dioxoquinazolin-1-yl]butanoic acid (CID 42810748) is 2-[7-chloro-3-(4-ethoxyphenyl)-2,4-dioxoquinazolin-1-yl]butanoic acid.
What is the SMILES notation for 2-[7-chloro-3-(4-ethoxyphenyl)-2,4-dioxoquinazolin-1-yl]butanoic acid?
The canonical SMILES for 2-[7-chloro-3-(4-ethoxyphenyl)-2,4-dioxoquinazolin-1-yl]butanoic acid is CCOc1ccc(-n2c(=O)c3ccc(Cl)cc3n(C(CC)C(=O)O)c2=O)cc1.
What is the InChIKey of 2-[7-chloro-3-(4-ethoxyphenyl)-2,4-dioxoquinazolin-1-yl]butanoic acid?
The InChIKey is YEMKFYXLAJDQSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN2O5/c1-3-16(19(25)26)23-17-11-12(21)5-10-15(17)18(24)22(20(23)27)13-6-8-14(9-7-13)28-4-2/h5-11,16H,3-4H2,1-2H3,(H,25,26).
What are the key properties of 2-[7-chloro-3-(4-ethoxyphenyl)-2,4-dioxoquinazolin-1-yl]butanoic acid?
2-[7-chloro-3-(4-ethoxyphenyl)-2,4-dioxoquinazolin-1-yl]butanoic acid has a molecular weight of 402.83 g/mol, XLogP of 3.24, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-chloro-3-(4-ethoxyphenyl)-2,4-dioxoquinazolin-1-yl]butanoic acid is sourced from PubChem (CID 42810748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).