N-[4-[7-chloro-4-oxo-2-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]quinazolin-3-yl]phenyl]acetamide

C27H24ClN3O5 — CID 20967025

IUPACN-[4-[7-chloro-4-oxo-2-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]quinazolin-3-yl]phenyl]acetamide
SMILESCOc1cc(/C=C/c2nc3cc(Cl)ccc3c(=O)n2-c2ccc(NC(C)=O)cc2)cc(OC)c1OC
InChIInChI=1S/C27H24ClN3O5/c1-16(32)29-19-7-9-20(10-8-19)31-25(30-22-15-18(28)6-11-21(22)27(31)33)12-5-17-13-23(34-2)26(36-4)24(14-17)35-3/h5-15H,1-4H3,(H,29,32)/b12-5+
InChIKeyZUEJSWWVUAVOCA-LFYBBSHMSA-N
MW505.96 g/mol
LogP5.19
Rot. Bonds7

About N-[4-[7-chloro-4-oxo-2-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]quinazolin-3-yl]phenyl]acetamide

N-[4-[7-chloro-4-oxo-2-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]quinazolin-3-yl]phenyl]acetamide (PubChem CID 20967025) has the molecular formula C27H24ClN3O5 and a molecular weight of 505.96 g/mol. Its IUPAC name is N-[4-[7-chloro-4-oxo-2-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]quinazolin-3-yl]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[7-chloro-4-oxo-2-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]quinazolin-3-yl]phenyl]acetamide
PubChem CID20967025
Molecular FormulaC27H24ClN3O5
Molecular Weight505.96 g/mol
Exact Mass505.14
IUPAC NameN-[4-[7-chloro-4-oxo-2-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]quinazolin-3-yl]phenyl]acetamide
SMILESCOc1cc(/C=C/c2nc3cc(Cl)ccc3c(=O)n2-c2ccc(NC(C)=O)cc2)cc(OC)c1OC
InChIInChI=1S/C27H24ClN3O5/c1-16(32)29-19-7-9-20(10-8-19)31-25(30-22-15-18(28)6-11-21(22)27(31)33)12-5-17-13-23(34-2)26(36-4)24(14-17)35-3/h5-15H,1-4H3,(H,29,32)/b12-5+
InChIKeyZUEJSWWVUAVOCA-LFYBBSHMSA-N
XLogP5.19
TPSA91.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.96
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[4-[7-chloro-4-oxo-2-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]quinazolin-3-yl]phenyl]acetamide?
The IUPAC name of N-[4-[7-chloro-4-oxo-2-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]quinazolin-3-yl]phenyl]acetamide (CID 20967025) is N-[4-[7-chloro-4-oxo-2-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]quinazolin-3-yl]phenyl]acetamide.
What is the SMILES notation for N-[4-[7-chloro-4-oxo-2-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]quinazolin-3-yl]phenyl]acetamide?
The canonical SMILES for N-[4-[7-chloro-4-oxo-2-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]quinazolin-3-yl]phenyl]acetamide is COc1cc(/C=C/c2nc3cc(Cl)ccc3c(=O)n2-c2ccc(NC(C)=O)cc2)cc(OC)c1OC.
What is the InChIKey of N-[4-[7-chloro-4-oxo-2-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]quinazolin-3-yl]phenyl]acetamide?
The InChIKey is ZUEJSWWVUAVOCA-LFYBBSHMSA-N. The full InChI is InChI=1S/C27H24ClN3O5/c1-16(32)29-19-7-9-20(10-8-19)31-25(30-22-15-18(28)6-11-21(22)27(31)33)12-5-17-13-23(34-2)26(36-4)24(14-17)35-3/h5-15H,1-4H3,(H,29,32)/b12-5+.
What are the key properties of N-[4-[7-chloro-4-oxo-2-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]quinazolin-3-yl]phenyl]acetamide?
N-[4-[7-chloro-4-oxo-2-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]quinazolin-3-yl]phenyl]acetamide has a molecular weight of 505.96 g/mol, XLogP of 5.19, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[7-chloro-4-oxo-2-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]quinazolin-3-yl]phenyl]acetamide is sourced from PubChem (CID 20967025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).