(E)-3-(3,5-dimethoxyphenyl)-1-[4-[(6,7-dimethoxyquinazolin-4-yl)amino]phenyl]prop-2-en-1-one

C27H25N3O5 — CID 155811238

IUPAC(E)-3-(3,5-dimethoxyphenyl)-1-[4-[(6,7-dimethoxyquinazolin-4-yl)amino]phenyl]prop-2-en-1-one
SMILESCOc1cc(/C=C/C(=O)c2ccc(Nc3ncnc4cc(OC)c(OC)cc34)cc2)cc(OC)c1
InChIInChI=1S/C27H25N3O5/c1-32-20-11-17(12-21(13-20)33-2)5-10-24(31)18-6-8-19(9-7-18)30-27-22-14-25(34-3)26(35-4)15-23(22)28-16-29-27/h5-16H,1-4H3,(H,28,29,30)/b10-5+
InChIKeyTZLVIAVDBBTDDF-BJMVGYQFSA-N
MW471.51 g/mol
LogP5.30
Rot. Bonds9

About (E)-3-(3,5-dimethoxyphenyl)-1-[4-[(6,7-dimethoxyquinazolin-4-yl)amino]phenyl]prop-2-en-1-one

(E)-3-(3,5-dimethoxyphenyl)-1-[4-[(6,7-dimethoxyquinazolin-4-yl)amino]phenyl]prop-2-en-1-one (PubChem CID 155811238) has the molecular formula C27H25N3O5 and a molecular weight of 471.51 g/mol. Its IUPAC name is (E)-3-(3,5-dimethoxyphenyl)-1-[4-[(6,7-dimethoxyquinazolin-4-yl)amino]phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(3,5-dimethoxyphenyl)-1-[4-[(6,7-dimethoxyquinazolin-4-yl)amino]phenyl]prop-2-en-1-one
PubChem CID155811238
Molecular FormulaC27H25N3O5
Molecular Weight471.51 g/mol
Exact Mass471.18
IUPAC Name(E)-3-(3,5-dimethoxyphenyl)-1-[4-[(6,7-dimethoxyquinazolin-4-yl)amino]phenyl]prop-2-en-1-one
SMILESCOc1cc(/C=C/C(=O)c2ccc(Nc3ncnc4cc(OC)c(OC)cc34)cc2)cc(OC)c1
InChIInChI=1S/C27H25N3O5/c1-32-20-11-17(12-21(13-20)33-2)5-10-24(31)18-6-8-19(9-7-18)30-27-22-14-25(34-3)26(35-4)15-23(22)28-16-29-27/h5-16H,1-4H3,(H,28,29,30)/b10-5+
InChIKeyTZLVIAVDBBTDDF-BJMVGYQFSA-N
XLogP5.30
TPSA91.80 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.51
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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
(E)-1-[4-[(6,7-dimethoxyquinazolin-4-yl)amino]phenyl]-3-[2-fluoro-4-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 155806889
(E)-1-(3,4-dimethoxyphenyl)-3-(3,5-dimethoxyphenyl)prop-2-en-1-one
CID 7947772
tert-butyl N-[4-[(6,7-dimethoxyquinazolin-4-yl)amino]phenyl]carbamate
CID 171419898
ethyl N-[4-[(6,7-dimethoxyquinazolin-4-yl)amino]phenyl]carbamate
CID 54587267
(E)-3-(3,4-dimethoxyphenyl)-1-[3-(quinazolin-4-ylamino)phenyl]prop-2-en-1-one
CID 127045208
[[4-[(6,7-dimethoxyquinazolin-4-yl)amino]phenyl]-hydroxyphosphoryl]methylphosphonic acid
CID 10181663
1-[4-[[7-(3-chloropropoxy)-6-methoxyquinazolin-4-yl]amino]phenyl]ethanone;ethane
CID 142929534
3-chloro-N-[4-[(6,7-dimethoxyquinazolin-4-yl)amino]phenyl]benzamide
CID 162673382
4-[4-[(6,7-dimethoxyquinazolin-4-yl)amino]-2-methylphenoxy]benzoic acid
CID 69053494
6-[2-(3,5-dimethoxyphenyl)ethenyl]-N-(1H-indol-5-yl)-7-methoxyquinazolin-4-amine
CID 70245929
N-[4-[(6,7-dimethoxyquinazolin-4-yl)amino]-2-methylphenyl]acetamide
CID 90667704

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3,5-dimethoxyphenyl)-1-[4-[(6,7-dimethoxyquinazolin-4-yl)amino]phenyl]prop-2-en-1-one?
The IUPAC name of (E)-3-(3,5-dimethoxyphenyl)-1-[4-[(6,7-dimethoxyquinazolin-4-yl)amino]phenyl]prop-2-en-1-one (CID 155811238) is (E)-3-(3,5-dimethoxyphenyl)-1-[4-[(6,7-dimethoxyquinazolin-4-yl)amino]phenyl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-(3,5-dimethoxyphenyl)-1-[4-[(6,7-dimethoxyquinazolin-4-yl)amino]phenyl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(3,5-dimethoxyphenyl)-1-[4-[(6,7-dimethoxyquinazolin-4-yl)amino]phenyl]prop-2-en-1-one is COc1cc(/C=C/C(=O)c2ccc(Nc3ncnc4cc(OC)c(OC)cc34)cc2)cc(OC)c1.
What is the InChIKey of (E)-3-(3,5-dimethoxyphenyl)-1-[4-[(6,7-dimethoxyquinazolin-4-yl)amino]phenyl]prop-2-en-1-one?
The InChIKey is TZLVIAVDBBTDDF-BJMVGYQFSA-N. The full InChI is InChI=1S/C27H25N3O5/c1-32-20-11-17(12-21(13-20)33-2)5-10-24(31)18-6-8-19(9-7-18)30-27-22-14-25(34-3)26(35-4)15-23(22)28-16-29-27/h5-16H,1-4H3,(H,28,29,30)/b10-5+.
What are the key properties of (E)-3-(3,5-dimethoxyphenyl)-1-[4-[(6,7-dimethoxyquinazolin-4-yl)amino]phenyl]prop-2-en-1-one?
(E)-3-(3,5-dimethoxyphenyl)-1-[4-[(6,7-dimethoxyquinazolin-4-yl)amino]phenyl]prop-2-en-1-one has a molecular weight of 471.51 g/mol, XLogP of 5.30, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3,5-dimethoxyphenyl)-1-[4-[(6,7-dimethoxyquinazolin-4-yl)amino]phenyl]prop-2-en-1-one is sourced from PubChem (CID 155811238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).