6-chloro-2-[4-[2-[4-(N-phenylanilino)phenyl]ethenyl]-2-pyridinyl]-3H-quinazolin-4-one

C33H23ClN4O — CID 175375456

IUPAC6-chloro-2-[4-[2-[4-(N-phenylanilino)phenyl]ethenyl]-2-pyridinyl]-3H-quinazolin-4-one
SMILESO=c1[nH]c(-c2cc(C=Cc3ccc(N(c4ccccc4)c4ccccc4)cc3)ccn2)nc2ccc(Cl)cc12
InChIInChI=1S/C33H23ClN4O/c34-25-15-18-30-29(22-25)33(39)37-32(36-30)31-21-24(19-20-35-31)12-11-23-13-16-28(17-14-23)38(26-7-3-1-4-8-26)27-9-5-2-6-10-27/h1-22H,(H,36,37,39)
InChIKeyHBWTVEURJSMIRY-UHFFFAOYSA-N
MW527.03 g/mol
LogP8.28
Rot. Bonds6

About 6-chloro-2-[4-[2-[4-(N-phenylanilino)phenyl]ethenyl]-2-pyridinyl]-3H-quinazolin-4-one

6-chloro-2-[4-[2-[4-(N-phenylanilino)phenyl]ethenyl]-2-pyridinyl]-3H-quinazolin-4-one (PubChem CID 175375456) has the molecular formula C33H23ClN4O and a molecular weight of 527.03 g/mol. Its IUPAC name is 6-chloro-2-[4-[2-[4-(N-phenylanilino)phenyl]ethenyl]-2-pyridinyl]-3H-quinazolin-4-one.

Molecular Properties

Compound Name6-chloro-2-[4-[2-[4-(N-phenylanilino)phenyl]ethenyl]-2-pyridinyl]-3H-quinazolin-4-one
PubChem CID175375456
Molecular FormulaC33H23ClN4O
Molecular Weight527.03 g/mol
Exact Mass526.16
IUPAC Name6-chloro-2-[4-[2-[4-(N-phenylanilino)phenyl]ethenyl]-2-pyridinyl]-3H-quinazolin-4-one
SMILESO=c1[nH]c(-c2cc(C=Cc3ccc(N(c4ccccc4)c4ccccc4)cc3)ccn2)nc2ccc(Cl)cc12
InChIInChI=1S/C33H23ClN4O/c34-25-15-18-30-29(22-25)33(39)37-32(36-30)31-21-24(19-20-35-31)12-11-23-13-16-28(17-14-23)38(26-7-3-1-4-8-26)27-9-5-2-6-10-27/h1-22H,(H,36,37,39)
InChIKeyHBWTVEURJSMIRY-UHFFFAOYSA-N
XLogP8.28
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.03
LogP ≤ 58.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N,N-diphenyl-4-[2-[2-[4-[2-[4-(N-phenylanilino)phenyl]ethenyl]-2-pyridinyl]-4-pyridinyl]ethenyl]aniline
CID 69478350
4-[(E)-2-[2-[4-[(E)-2-(4-benzhydrylphenyl)ethenyl]-2-pyridinyl]-4-pyridinyl]ethenyl]-N,N-diphenylaniline
CID 140822198
4-[(E)-2-(3-chlorophenyl)ethenyl]-N,N-diphenylaniline
CID 20650304
4-[(E)-2-(4-chlorophenyl)ethenyl]-N,N-diphenylaniline
CID 20650306
N,N-diphenyl-3-[(E)-2-[2-[4-[(E)-2-[3-(N-phenylanilino)phenyl]ethenyl]-2-pyridinyl]-4-pyridinyl]ethenyl]aniline
CID 139326960
3-chloro-N-[4-[(E)-2-[4-[(E)-2-[4-(N-(3-chlorophenyl)anilino)phenyl]ethenyl]phenyl]ethenyl]phenyl]-N-phenylaniline
CID 22900174
2-[4-[(E)-2-[4-[4-(N-phenylanilino)phenoxy]phenyl]ethenyl]-2-pyridinyl]pyridine-4-carboxylic acid
CID 89375182
2,6-dichloro-3H-quinazolin-4-one
CID 135742281
N-phenyl-4-[(E)-2-[4-[(E)-2-pyridin-4-ylethenyl]phenyl]ethenyl]-N-[4-[(E)-2-[4-[(E)-2-pyridin-4-ylethenyl]phenyl]ethenyl]phenyl]aniline
CID 101360915
N,N-diphenyl-4-[(E)-2-[4-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]naphthalen-1-yl]ethenyl]aniline
CID 22089651
6-chloro-2-[(6-chloro-4-oxo-3H-quinazolin-2-yl)amino]-3H-quinazolin-4-one
CID 135430600
6-chloro-2-[(Z)-1-chloro-2-phenylethenyl]-3H-quinazolin-4-one
CID 135817921

Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-[4-[2-[4-(N-phenylanilino)phenyl]ethenyl]-2-pyridinyl]-3H-quinazolin-4-one?
The IUPAC name of 6-chloro-2-[4-[2-[4-(N-phenylanilino)phenyl]ethenyl]-2-pyridinyl]-3H-quinazolin-4-one (CID 175375456) is 6-chloro-2-[4-[2-[4-(N-phenylanilino)phenyl]ethenyl]-2-pyridinyl]-3H-quinazolin-4-one.
What is the SMILES notation for 6-chloro-2-[4-[2-[4-(N-phenylanilino)phenyl]ethenyl]-2-pyridinyl]-3H-quinazolin-4-one?
The canonical SMILES for 6-chloro-2-[4-[2-[4-(N-phenylanilino)phenyl]ethenyl]-2-pyridinyl]-3H-quinazolin-4-one is O=c1[nH]c(-c2cc(C=Cc3ccc(N(c4ccccc4)c4ccccc4)cc3)ccn2)nc2ccc(Cl)cc12.
What is the InChIKey of 6-chloro-2-[4-[2-[4-(N-phenylanilino)phenyl]ethenyl]-2-pyridinyl]-3H-quinazolin-4-one?
The InChIKey is HBWTVEURJSMIRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H23ClN4O/c34-25-15-18-30-29(22-25)33(39)37-32(36-30)31-21-24(19-20-35-31)12-11-23-13-16-28(17-14-23)38(26-7-3-1-4-8-26)27-9-5-2-6-10-27/h1-22H,(H,36,37,39).
What are the key properties of 6-chloro-2-[4-[2-[4-(N-phenylanilino)phenyl]ethenyl]-2-pyridinyl]-3H-quinazolin-4-one?
6-chloro-2-[4-[2-[4-(N-phenylanilino)phenyl]ethenyl]-2-pyridinyl]-3H-quinazolin-4-one has a molecular weight of 527.03 g/mol, XLogP of 8.28, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-[4-[2-[4-(N-phenylanilino)phenyl]ethenyl]-2-pyridinyl]-3H-quinazolin-4-one is sourced from PubChem (CID 175375456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).