1-[2-(3-chloro-4-ethoxyphenyl)-2-oxoethyl]-6,7-dimethoxy-3-[[(2S)-oxolan-2-yl]methyl]quinazoline-2,4-dione

C25H27ClN2O7 — CID 92656090

IUPAC1-[2-(3-chloro-4-ethoxyphenyl)-2-oxoethyl]-6,7-dimethoxy-3-[[(2S)-oxolan-2-yl]methyl]quinazoline-2,4-dione
SMILESCCOc1ccc(C(=O)Cn2c(=O)n(C[C@@H]3CCCO3)c(=O)c3cc(OC)c(OC)cc32)cc1Cl
InChIInChI=1S/C25H27ClN2O7/c1-4-34-21-8-7-15(10-18(21)26)20(29)14-27-19-12-23(33-3)22(32-2)11-17(19)24(30)28(25(27)31)13-16-6-5-9-35-16/h7-8,10-12,16H,4-6,9,13-14H2,1-3H3/t16-/m0/s1
InChIKeyVCRYHSAVBZNPAJ-INIZCTEOSA-N
MW502.95 g/mol
LogP3.29
Rot. Bonds9

About 1-[2-(3-chloro-4-ethoxyphenyl)-2-oxoethyl]-6,7-dimethoxy-3-[[(2S)-oxolan-2-yl]methyl]quinazoline-2,4-dione

1-[2-(3-chloro-4-ethoxyphenyl)-2-oxoethyl]-6,7-dimethoxy-3-[[(2S)-oxolan-2-yl]methyl]quinazoline-2,4-dione (PubChem CID 92656090) has the molecular formula C25H27ClN2O7 and a molecular weight of 502.95 g/mol. Its IUPAC name is 1-[2-(3-chloro-4-ethoxyphenyl)-2-oxoethyl]-6,7-dimethoxy-3-[[(2S)-oxolan-2-yl]methyl]quinazoline-2,4-dione.

Molecular Properties

Compound Name1-[2-(3-chloro-4-ethoxyphenyl)-2-oxoethyl]-6,7-dimethoxy-3-[[(2S)-oxolan-2-yl]methyl]quinazoline-2,4-dione
PubChem CID92656090
Molecular FormulaC25H27ClN2O7
Molecular Weight502.95 g/mol
Exact Mass502.15
IUPAC Name1-[2-(3-chloro-4-ethoxyphenyl)-2-oxoethyl]-6,7-dimethoxy-3-[[(2S)-oxolan-2-yl]methyl]quinazoline-2,4-dione
SMILESCCOc1ccc(C(=O)Cn2c(=O)n(C[C@@H]3CCCO3)c(=O)c3cc(OC)c(OC)cc32)cc1Cl
InChIInChI=1S/C25H27ClN2O7/c1-4-34-21-8-7-15(10-18(21)26)20(29)14-27-19-12-23(33-3)22(32-2)11-17(19)24(30)28(25(27)31)13-16-6-5-9-35-16/h7-8,10-12,16H,4-6,9,13-14H2,1-3H3/t16-/m0/s1
InChIKeyVCRYHSAVBZNPAJ-INIZCTEOSA-N
XLogP3.29
TPSA97.99 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.95
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

6,7-dimethoxy-1-[2-(3-methoxyphenyl)-2-oxoethyl]-3-(oxolan-2-ylmethyl)quinazoline-2,4-dione
CID 22429920
2-[6,7-dimethoxy-2,4-dioxo-3-(oxolan-2-ylmethyl)quinazolin-1-yl]-N-(3,5-dimethoxyphenyl)acetamide
CID 15989579
3-cyclohexyl-1-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]-6,7-dimethoxyquinazoline-2,4-dione
CID 17172468
3-benzyl-1-[2-(3-chloro-4-ethoxyphenyl)-2-oxoethyl]quinazoline-2,4-dione
CID 155322949
6-chloro-1-[2-(3-chloro-4-ethoxyphenyl)-2-oxoethyl]-3-(4-oxo-4-pyrrolidin-1-ylbutyl)quinazoline-2,4-dione
CID 155322907
N-(3-chloro-4-methoxyphenyl)-4-oxo-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 4050229
3-chloro-4-methoxy-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 7426624
1-(3-chloro-4-methoxyphenyl)-2-[2-(hydroxymethyl)morpholin-4-yl]ethanone
CID 81204171
[2-(3-chloro-4-methoxyphenyl)-2-oxoethyl] 4-[[(2S)-oxolan-2-yl]methoxy]benzoate
CID 7488544
[2-(3-chloro-4-methoxyphenyl)-2-oxoethyl] 4-[[(2R)-oxolan-2-yl]methoxy]benzoate
CID 7488547
1-(3-chloro-4-methoxyphenyl)-2-[methyl(oxan-2-ylmethyl)amino]ethanone
CID 61432505
1-[2-(3-bromophenyl)-2-oxoethyl]-3-cyclopentyl-6,7-dimethoxyquinazoline-2,4-dione
CID 15999351

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-chloro-4-ethoxyphenyl)-2-oxoethyl]-6,7-dimethoxy-3-[[(2S)-oxolan-2-yl]methyl]quinazoline-2,4-dione?
The IUPAC name of 1-[2-(3-chloro-4-ethoxyphenyl)-2-oxoethyl]-6,7-dimethoxy-3-[[(2S)-oxolan-2-yl]methyl]quinazoline-2,4-dione (CID 92656090) is 1-[2-(3-chloro-4-ethoxyphenyl)-2-oxoethyl]-6,7-dimethoxy-3-[[(2S)-oxolan-2-yl]methyl]quinazoline-2,4-dione.
What is the SMILES notation for 1-[2-(3-chloro-4-ethoxyphenyl)-2-oxoethyl]-6,7-dimethoxy-3-[[(2S)-oxolan-2-yl]methyl]quinazoline-2,4-dione?
The canonical SMILES for 1-[2-(3-chloro-4-ethoxyphenyl)-2-oxoethyl]-6,7-dimethoxy-3-[[(2S)-oxolan-2-yl]methyl]quinazoline-2,4-dione is CCOc1ccc(C(=O)Cn2c(=O)n(C[C@@H]3CCCO3)c(=O)c3cc(OC)c(OC)cc32)cc1Cl.
What is the InChIKey of 1-[2-(3-chloro-4-ethoxyphenyl)-2-oxoethyl]-6,7-dimethoxy-3-[[(2S)-oxolan-2-yl]methyl]quinazoline-2,4-dione?
The InChIKey is VCRYHSAVBZNPAJ-INIZCTEOSA-N. The full InChI is InChI=1S/C25H27ClN2O7/c1-4-34-21-8-7-15(10-18(21)26)20(29)14-27-19-12-23(33-3)22(32-2)11-17(19)24(30)28(25(27)31)13-16-6-5-9-35-16/h7-8,10-12,16H,4-6,9,13-14H2,1-3H3/t16-/m0/s1.
What are the key properties of 1-[2-(3-chloro-4-ethoxyphenyl)-2-oxoethyl]-6,7-dimethoxy-3-[[(2S)-oxolan-2-yl]methyl]quinazoline-2,4-dione?
1-[2-(3-chloro-4-ethoxyphenyl)-2-oxoethyl]-6,7-dimethoxy-3-[[(2S)-oxolan-2-yl]methyl]quinazoline-2,4-dione has a molecular weight of 502.95 g/mol, XLogP of 3.29, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-chloro-4-ethoxyphenyl)-2-oxoethyl]-6,7-dimethoxy-3-[[(2S)-oxolan-2-yl]methyl]quinazoline-2,4-dione is sourced from PubChem (CID 92656090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).