6-chloro-1-[2-(3-chloro-4-ethoxyphenyl)-2-oxoethyl]-3-(4-oxo-4-pyrrolidin-1-ylbutyl)quinazoline-2,4-dione

C26H27Cl2N3O5 — CID 155322907

IUPAC6-chloro-1-[2-(3-chloro-4-ethoxyphenyl)-2-oxoethyl]-3-(4-oxo-4-pyrrolidin-1-ylbutyl)quinazoline-2,4-dione
SMILESCCOc1ccc(C(=O)Cn2c(=O)n(CCCC(=O)N3CCCC3)c(=O)c3cc(Cl)ccc32)cc1Cl
InChIInChI=1S/C26H27Cl2N3O5/c1-2-36-23-10-7-17(14-20(23)28)22(32)16-31-21-9-8-18(27)15-19(21)25(34)30(26(31)35)13-5-6-24(33)29-11-3-4-12-29/h7-10,14-15H,2-6,11-13,16H2,1H3
InChIKeyNPFATSPFOAPGMP-UHFFFAOYSA-N
MW532.42 g/mol
LogP4.15
Rot. Bonds9

About 6-chloro-1-[2-(3-chloro-4-ethoxyphenyl)-2-oxoethyl]-3-(4-oxo-4-pyrrolidin-1-ylbutyl)quinazoline-2,4-dione

6-chloro-1-[2-(3-chloro-4-ethoxyphenyl)-2-oxoethyl]-3-(4-oxo-4-pyrrolidin-1-ylbutyl)quinazoline-2,4-dione (PubChem CID 155322907) has the molecular formula C26H27Cl2N3O5 and a molecular weight of 532.42 g/mol. Its IUPAC name is 6-chloro-1-[2-(3-chloro-4-ethoxyphenyl)-2-oxoethyl]-3-(4-oxo-4-pyrrolidin-1-ylbutyl)quinazoline-2,4-dione.

Molecular Properties

Compound Name6-chloro-1-[2-(3-chloro-4-ethoxyphenyl)-2-oxoethyl]-3-(4-oxo-4-pyrrolidin-1-ylbutyl)quinazoline-2,4-dione
PubChem CID155322907
Molecular FormulaC26H27Cl2N3O5
Molecular Weight532.42 g/mol
Exact Mass531.13
IUPAC Name6-chloro-1-[2-(3-chloro-4-ethoxyphenyl)-2-oxoethyl]-3-(4-oxo-4-pyrrolidin-1-ylbutyl)quinazoline-2,4-dione
SMILESCCOc1ccc(C(=O)Cn2c(=O)n(CCCC(=O)N3CCCC3)c(=O)c3cc(Cl)ccc32)cc1Cl
InChIInChI=1S/C26H27Cl2N3O5/c1-2-36-23-10-7-17(14-20(23)28)22(32)16-31-21-9-8-18(27)15-19(21)25(34)30(26(31)35)13-5-6-24(33)29-11-3-4-12-29/h7-10,14-15H,2-6,11-13,16H2,1H3
InChIKeyNPFATSPFOAPGMP-UHFFFAOYSA-N
XLogP4.15
TPSA90.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.42
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

3-benzyl-1-[2-(3-chloro-4-ethoxyphenyl)-2-oxoethyl]quinazoline-2,4-dione
CID 155322949
1-[2-(3-chloro-4-ethoxyphenyl)-2-oxoethyl]-6,7-dimethoxy-3-[[(2S)-oxolan-2-yl]methyl]quinazoline-2,4-dione
CID 92656090
1-(3-chloro-4-ethoxyphenyl)-3-pyrrolidin-1-ylpropan-1-one
CID 82052865
(3-chloro-4-ethoxyphenyl)-piperidin-1-ylmethanone
CID 95970604
6-methyl-1-(2-oxo-2-pyrrolidin-1-ylethyl)-3-propylquinazoline-2,4-dione
CID 71956368
4-(5-chloro-2-ethoxyphenyl)-1-piperazin-1-ylbutan-1-one
CID 83933257
3-chloro-4-ethoxy-N-[2-(piperidine-1-carbonyl)phenyl]benzamide
CID 100774361
1-(5-chloro-2-ethoxyphenyl)-3-pyrrolidin-1-ylpropan-1-one
CID 82051123
1-(3-chloro-4-propoxyphenyl)-2-pyrrolidin-1-ylethanone
CID 82052906
1-(5-chloro-2-ethoxyphenyl)-2-piperidin-1-ylethanone
CID 82051125
2-[3-[1-(5-chloro-2-ethoxyphenyl)sulfonylpiperidin-4-yl]-2-methylindol-1-yl]-1-pyrrolidin-1-ylethanone
CID 46256676
1-(3-chloro-4-ethoxyphenyl)-2-(3,5-dimethylpiperidin-1-yl)ethanone
CID 82052874

Frequently Asked Questions

What is the IUPAC name of 6-chloro-1-[2-(3-chloro-4-ethoxyphenyl)-2-oxoethyl]-3-(4-oxo-4-pyrrolidin-1-ylbutyl)quinazoline-2,4-dione?
The IUPAC name of 6-chloro-1-[2-(3-chloro-4-ethoxyphenyl)-2-oxoethyl]-3-(4-oxo-4-pyrrolidin-1-ylbutyl)quinazoline-2,4-dione (CID 155322907) is 6-chloro-1-[2-(3-chloro-4-ethoxyphenyl)-2-oxoethyl]-3-(4-oxo-4-pyrrolidin-1-ylbutyl)quinazoline-2,4-dione.
What is the SMILES notation for 6-chloro-1-[2-(3-chloro-4-ethoxyphenyl)-2-oxoethyl]-3-(4-oxo-4-pyrrolidin-1-ylbutyl)quinazoline-2,4-dione?
The canonical SMILES for 6-chloro-1-[2-(3-chloro-4-ethoxyphenyl)-2-oxoethyl]-3-(4-oxo-4-pyrrolidin-1-ylbutyl)quinazoline-2,4-dione is CCOc1ccc(C(=O)Cn2c(=O)n(CCCC(=O)N3CCCC3)c(=O)c3cc(Cl)ccc32)cc1Cl.
What is the InChIKey of 6-chloro-1-[2-(3-chloro-4-ethoxyphenyl)-2-oxoethyl]-3-(4-oxo-4-pyrrolidin-1-ylbutyl)quinazoline-2,4-dione?
The InChIKey is NPFATSPFOAPGMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27Cl2N3O5/c1-2-36-23-10-7-17(14-20(23)28)22(32)16-31-21-9-8-18(27)15-19(21)25(34)30(26(31)35)13-5-6-24(33)29-11-3-4-12-29/h7-10,14-15H,2-6,11-13,16H2,1H3.
What are the key properties of 6-chloro-1-[2-(3-chloro-4-ethoxyphenyl)-2-oxoethyl]-3-(4-oxo-4-pyrrolidin-1-ylbutyl)quinazoline-2,4-dione?
6-chloro-1-[2-(3-chloro-4-ethoxyphenyl)-2-oxoethyl]-3-(4-oxo-4-pyrrolidin-1-ylbutyl)quinazoline-2,4-dione has a molecular weight of 532.42 g/mol, XLogP of 4.15, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-1-[2-(3-chloro-4-ethoxyphenyl)-2-oxoethyl]-3-(4-oxo-4-pyrrolidin-1-ylbutyl)quinazoline-2,4-dione is sourced from PubChem (CID 155322907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).