2-[(Z)-1-chloro-2-[3-[(Z)-2-chloro-2-(4-oxo-3H-quinazolin-2-yl)ethenyl]phenyl]ethenyl]-3H-quinazolin-4-one

C26H16Cl2N4O2 — CID 135868153

IUPAC2-[(Z)-1-chloro-2-[3-[(Z)-2-chloro-2-(4-oxo-3H-quinazolin-2-yl)ethenyl]phenyl]ethenyl]-3H-quinazolin-4-one
SMILESO=c1[nH]c(/C(Cl)=C/c2cccc(/C=C(\Cl)c3nc4ccccc4c(=O)[nH]3)c2)nc2ccccc12
InChIInChI=1S/C26H16Cl2N4O2/c27-19(23-29-21-10-3-1-8-17(21)25(33)31-23)13-15-6-5-7-16(12-15)14-20(28)24-30-22-11-4-2-9-18(22)26(34)32-24/h1-14H,(H,29,31,33)(H,30,32,34)/b19-13-,20-14-
InChIKeySWROXAKFNCEVNU-AXPXABNXSA-N
MW487.35 g/mol
LogP5.63
Rot. Bonds4

About 2-[(Z)-1-chloro-2-[3-[(Z)-2-chloro-2-(4-oxo-3H-quinazolin-2-yl)ethenyl]phenyl]ethenyl]-3H-quinazolin-4-one

2-[(Z)-1-chloro-2-[3-[(Z)-2-chloro-2-(4-oxo-3H-quinazolin-2-yl)ethenyl]phenyl]ethenyl]-3H-quinazolin-4-one (PubChem CID 135868153) has the molecular formula C26H16Cl2N4O2 and a molecular weight of 487.35 g/mol. Its IUPAC name is 2-[(Z)-1-chloro-2-[3-[(Z)-2-chloro-2-(4-oxo-3H-quinazolin-2-yl)ethenyl]phenyl]ethenyl]-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-[(Z)-1-chloro-2-[3-[(Z)-2-chloro-2-(4-oxo-3H-quinazolin-2-yl)ethenyl]phenyl]ethenyl]-3H-quinazolin-4-one
PubChem CID135868153
Molecular FormulaC26H16Cl2N4O2
Molecular Weight487.35 g/mol
Exact Mass486.07
IUPAC Name2-[(Z)-1-chloro-2-[3-[(Z)-2-chloro-2-(4-oxo-3H-quinazolin-2-yl)ethenyl]phenyl]ethenyl]-3H-quinazolin-4-one
SMILESO=c1[nH]c(/C(Cl)=C/c2cccc(/C=C(\Cl)c3nc4ccccc4c(=O)[nH]3)c2)nc2ccccc12
InChIInChI=1S/C26H16Cl2N4O2/c27-19(23-29-21-10-3-1-8-17(21)25(33)31-23)13-15-6-5-7-16(12-15)14-20(28)24-30-22-11-4-2-9-18(22)26(34)32-24/h1-14H,(H,29,31,33)(H,30,32,34)/b19-13-,20-14-
InChIKeySWROXAKFNCEVNU-AXPXABNXSA-N
XLogP5.63
TPSA91.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.35
LogP ≤ 55.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-1-chloro-2-[3-[(Z)-2-chloro-2-(4-oxo-3H-quinazolin-2-yl)ethenyl]phenyl]ethenyl]-3H-quinazolin-4-one?
The IUPAC name of 2-[(Z)-1-chloro-2-[3-[(Z)-2-chloro-2-(4-oxo-3H-quinazolin-2-yl)ethenyl]phenyl]ethenyl]-3H-quinazolin-4-one (CID 135868153) is 2-[(Z)-1-chloro-2-[3-[(Z)-2-chloro-2-(4-oxo-3H-quinazolin-2-yl)ethenyl]phenyl]ethenyl]-3H-quinazolin-4-one.
What is the SMILES notation for 2-[(Z)-1-chloro-2-[3-[(Z)-2-chloro-2-(4-oxo-3H-quinazolin-2-yl)ethenyl]phenyl]ethenyl]-3H-quinazolin-4-one?
The canonical SMILES for 2-[(Z)-1-chloro-2-[3-[(Z)-2-chloro-2-(4-oxo-3H-quinazolin-2-yl)ethenyl]phenyl]ethenyl]-3H-quinazolin-4-one is O=c1[nH]c(/C(Cl)=C/c2cccc(/C=C(\Cl)c3nc4ccccc4c(=O)[nH]3)c2)nc2ccccc12.
What is the InChIKey of 2-[(Z)-1-chloro-2-[3-[(Z)-2-chloro-2-(4-oxo-3H-quinazolin-2-yl)ethenyl]phenyl]ethenyl]-3H-quinazolin-4-one?
The InChIKey is SWROXAKFNCEVNU-AXPXABNXSA-N. The full InChI is InChI=1S/C26H16Cl2N4O2/c27-19(23-29-21-10-3-1-8-17(21)25(33)31-23)13-15-6-5-7-16(12-15)14-20(28)24-30-22-11-4-2-9-18(22)26(34)32-24/h1-14H,(H,29,31,33)(H,30,32,34)/b19-13-,20-14-.
What are the key properties of 2-[(Z)-1-chloro-2-[3-[(Z)-2-chloro-2-(4-oxo-3H-quinazolin-2-yl)ethenyl]phenyl]ethenyl]-3H-quinazolin-4-one?
2-[(Z)-1-chloro-2-[3-[(Z)-2-chloro-2-(4-oxo-3H-quinazolin-2-yl)ethenyl]phenyl]ethenyl]-3H-quinazolin-4-one has a molecular weight of 487.35 g/mol, XLogP of 5.63, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-1-chloro-2-[3-[(Z)-2-chloro-2-(4-oxo-3H-quinazolin-2-yl)ethenyl]phenyl]ethenyl]-3H-quinazolin-4-one is sourced from PubChem (CID 135868153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).