(E)-3-(3,4-dimethoxyphenyl)-1-[3-(quinazolin-4-ylamino)phenyl]prop-2-en-1-one

C25H21N3O3 — CID 127045208

IUPAC(E)-3-(3,4-dimethoxyphenyl)-1-[3-(quinazolin-4-ylamino)phenyl]prop-2-en-1-one
SMILESCOc1ccc(/C=C/C(=O)c2cccc(Nc3ncnc4ccccc34)c2)cc1OC
InChIInChI=1S/C25H21N3O3/c1-30-23-13-11-17(14-24(23)31-2)10-12-22(29)18-6-5-7-19(15-18)28-25-20-8-3-4-9-21(20)26-16-27-25/h3-16H,1-2H3,(H,26,27,28)/b12-10+
InChIKeyOICZLPMHMDETMI-ZRDIBKRKSA-N
MW411.46 g/mol
LogP5.29
Rot. Bonds7

About (E)-3-(3,4-dimethoxyphenyl)-1-[3-(quinazolin-4-ylamino)phenyl]prop-2-en-1-one

(E)-3-(3,4-dimethoxyphenyl)-1-[3-(quinazolin-4-ylamino)phenyl]prop-2-en-1-one (PubChem CID 127045208) has the molecular formula C25H21N3O3 and a molecular weight of 411.46 g/mol. Its IUPAC name is (E)-3-(3,4-dimethoxyphenyl)-1-[3-(quinazolin-4-ylamino)phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(3,4-dimethoxyphenyl)-1-[3-(quinazolin-4-ylamino)phenyl]prop-2-en-1-one
PubChem CID127045208
Molecular FormulaC25H21N3O3
Molecular Weight411.46 g/mol
Exact Mass411.16
IUPAC Name(E)-3-(3,4-dimethoxyphenyl)-1-[3-(quinazolin-4-ylamino)phenyl]prop-2-en-1-one
SMILESCOc1ccc(/C=C/C(=O)c2cccc(Nc3ncnc4ccccc34)c2)cc1OC
InChIInChI=1S/C25H21N3O3/c1-30-23-13-11-17(14-24(23)31-2)10-12-22(29)18-6-5-7-19(15-18)28-25-20-8-3-4-9-21(20)26-16-27-25/h3-16H,1-2H3,(H,26,27,28)/b12-10+
InChIKeyOICZLPMHMDETMI-ZRDIBKRKSA-N
XLogP5.29
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.46
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(3,4-dimethoxyphenyl)-1-[3-[(6,7-dimethoxyquinazolin-4-yl)amino]phenyl]prop-2-en-1-one
CID 127045057
1-(3-acetylphenyl)-3-[4-(3,4-dimethoxyanilino)quinazolin-6-yl]urea
CID 44569793
(E)-3-(3,5-dimethoxyphenyl)-1-[4-[(6,7-dimethoxyquinazolin-4-yl)amino]phenyl]prop-2-en-1-one
CID 155811238
(Z)-1-(3,4-dimethoxyphenyl)-3-phenylprop-2-en-1-one
CID 92997690
N-[4-[(2,6-difluorophenyl)methoxy]-3-methoxyphenyl]quinazolin-4-amine
CID 67698787
N-(3-methylphenyl)quinazolin-4-amine
CID 659954
(E)-1-(3,4-dimethoxyphenyl)-3-(9-methylcarbazol-3-yl)prop-2-en-1-one
CID 71490478
methyl 3-[(7,8-dimethoxyquinazolin-4-yl)amino]benzoate
CID 110434452
3-[2-(3,4-dimethoxyanilino)-3-pyridinyl]-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 154059906
(E)-3-(3,4-dimethoxyphenyl)-1-pyridin-4-ylprop-2-en-1-one
CID 82639722
3-(3,4-dimethoxyphenyl)-1-(3,4-dimethylphenyl)prop-2-en-1-one
CID 4811069
(E)-3-(3,4-dimethoxyphenyl)-1-pyridin-3-ylprop-2-en-1-one;hydrate
CID 139076429

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3,4-dimethoxyphenyl)-1-[3-(quinazolin-4-ylamino)phenyl]prop-2-en-1-one?
The IUPAC name of (E)-3-(3,4-dimethoxyphenyl)-1-[3-(quinazolin-4-ylamino)phenyl]prop-2-en-1-one (CID 127045208) is (E)-3-(3,4-dimethoxyphenyl)-1-[3-(quinazolin-4-ylamino)phenyl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-(3,4-dimethoxyphenyl)-1-[3-(quinazolin-4-ylamino)phenyl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(3,4-dimethoxyphenyl)-1-[3-(quinazolin-4-ylamino)phenyl]prop-2-en-1-one is COc1ccc(/C=C/C(=O)c2cccc(Nc3ncnc4ccccc34)c2)cc1OC.
What is the InChIKey of (E)-3-(3,4-dimethoxyphenyl)-1-[3-(quinazolin-4-ylamino)phenyl]prop-2-en-1-one?
The InChIKey is OICZLPMHMDETMI-ZRDIBKRKSA-N. The full InChI is InChI=1S/C25H21N3O3/c1-30-23-13-11-17(14-24(23)31-2)10-12-22(29)18-6-5-7-19(15-18)28-25-20-8-3-4-9-21(20)26-16-27-25/h3-16H,1-2H3,(H,26,27,28)/b12-10+.
What are the key properties of (E)-3-(3,4-dimethoxyphenyl)-1-[3-(quinazolin-4-ylamino)phenyl]prop-2-en-1-one?
(E)-3-(3,4-dimethoxyphenyl)-1-[3-(quinazolin-4-ylamino)phenyl]prop-2-en-1-one has a molecular weight of 411.46 g/mol, XLogP of 5.29, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3,4-dimethoxyphenyl)-1-[3-(quinazolin-4-ylamino)phenyl]prop-2-en-1-one is sourced from PubChem (CID 127045208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).