4-[3-[(7-methoxy-6-methylquinazolin-4-yl)methyl]phenyl]butanal

C21H22N2O2 — CID 134299436

IUPAC4-[3-[(7-methoxy-6-methylquinazolin-4-yl)methyl]phenyl]butanal
SMILESCOc1cc2ncnc(Cc3cccc(CCCC=O)c3)c2cc1C
InChIInChI=1S/C21H22N2O2/c1-15-10-18-19(22-14-23-20(18)13-21(15)25-2)12-17-8-5-7-16(11-17)6-3-4-9-24/h5,7-11,13-14H,3-4,6,12H2,1-2H3
InChIKeyJWFACVHCYNIAJE-UHFFFAOYSA-N
MW334.42 g/mol
LogP4.06
Rot. Bonds7

About 4-[3-[(7-methoxy-6-methylquinazolin-4-yl)methyl]phenyl]butanal

4-[3-[(7-methoxy-6-methylquinazolin-4-yl)methyl]phenyl]butanal (PubChem CID 134299436) has the molecular formula C21H22N2O2 and a molecular weight of 334.42 g/mol. Its IUPAC name is 4-[3-[(7-methoxy-6-methylquinazolin-4-yl)methyl]phenyl]butanal.

Molecular Properties

Compound Name4-[3-[(7-methoxy-6-methylquinazolin-4-yl)methyl]phenyl]butanal
PubChem CID134299436
Molecular FormulaC21H22N2O2
Molecular Weight334.42 g/mol
Exact Mass334.17
IUPAC Name4-[3-[(7-methoxy-6-methylquinazolin-4-yl)methyl]phenyl]butanal
SMILESCOc1cc2ncnc(Cc3cccc(CCCC=O)c3)c2cc1C
InChIInChI=1S/C21H22N2O2/c1-15-10-18-19(22-14-23-20(18)13-21(15)25-2)12-17-8-5-7-16(11-17)6-3-4-9-24/h5,7-11,13-14H,3-4,6,12H2,1-2H3
InChIKeyJWFACVHCYNIAJE-UHFFFAOYSA-N
XLogP4.06
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6,7-dimethoxy-4-[(3-pyridin-4-ylphenyl)methyl]quinazoline
CID 176664908
4-(3-methoxyphenyl)butanal
CID 10821200
6,7-dimethoxy-4-propylquinazoline
CID 4077807
4-[(1,2-dimethyl-3H-indazol-6-yl)methyl]-6,7-dimethoxyquinazoline
CID 176664922
4-(3-chloro-4-methoxyphenyl)butanal
CID 96658047
6-methoxy-4-[(3-phenylphenyl)methyl]quinazoline
CID 176664892
N-(3-chlorophenyl)-7-methoxy-6-methylquinazolin-4-amine
CID 163979167
N-benzyl-N-[(Z)-2-(6,7-dimethoxyquinazolin-4-yl)ethylideneamino]ethanamine;ethane;formic acid
CID 143413827
3-(8-methoxyquinolin-4-yl)propanal
CID 10846345
methyl 2-[3-(4-oxobutyl)phenoxy]acetate
CID 21221318
5-(4-fluoro-3-methoxyphenyl)pentanal
CID 147282830
3-(3,4-dimethoxy-5-phenylmethoxyphenyl)propanal
CID 71659035

Frequently Asked Questions

What is the IUPAC name of 4-[3-[(7-methoxy-6-methylquinazolin-4-yl)methyl]phenyl]butanal?
The IUPAC name of 4-[3-[(7-methoxy-6-methylquinazolin-4-yl)methyl]phenyl]butanal (CID 134299436) is 4-[3-[(7-methoxy-6-methylquinazolin-4-yl)methyl]phenyl]butanal.
What is the SMILES notation for 4-[3-[(7-methoxy-6-methylquinazolin-4-yl)methyl]phenyl]butanal?
The canonical SMILES for 4-[3-[(7-methoxy-6-methylquinazolin-4-yl)methyl]phenyl]butanal is COc1cc2ncnc(Cc3cccc(CCCC=O)c3)c2cc1C.
What is the InChIKey of 4-[3-[(7-methoxy-6-methylquinazolin-4-yl)methyl]phenyl]butanal?
The InChIKey is JWFACVHCYNIAJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O2/c1-15-10-18-19(22-14-23-20(18)13-21(15)25-2)12-17-8-5-7-16(11-17)6-3-4-9-24/h5,7-11,13-14H,3-4,6,12H2,1-2H3.
What are the key properties of 4-[3-[(7-methoxy-6-methylquinazolin-4-yl)methyl]phenyl]butanal?
4-[3-[(7-methoxy-6-methylquinazolin-4-yl)methyl]phenyl]butanal has a molecular weight of 334.42 g/mol, XLogP of 4.06, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(7-methoxy-6-methylquinazolin-4-yl)methyl]phenyl]butanal is sourced from PubChem (CID 134299436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).