(E)-7-[4-(4-methoxy-N-methylanilino)quinazolin-2-yl]hept-6-enoic acid

C23H25N3O3 — CID 68853969

IUPAC(E)-7-[4-(4-methoxy-N-methylanilino)quinazolin-2-yl]hept-6-enoic acid
SMILESCOc1ccc(N(C)c2nc(/C=C/CCCCC(=O)O)nc3ccccc23)cc1
InChIInChI=1S/C23H25N3O3/c1-26(17-13-15-18(29-2)16-14-17)23-19-9-7-8-10-20(19)24-21(25-23)11-5-3-4-6-12-22(27)28/h5,7-11,13-16H,3-4,6,12H2,1-2H3,(H,27,28)/b11-5+
InChIKeyMPETVWVUOYQCII-VZUCSPMQSA-N
MW391.47 g/mol
LogP5.06
Rot. Bonds9

About (E)-7-[4-(4-methoxy-N-methylanilino)quinazolin-2-yl]hept-6-enoic acid

(E)-7-[4-(4-methoxy-N-methylanilino)quinazolin-2-yl]hept-6-enoic acid (PubChem CID 68853969) has the molecular formula C23H25N3O3 and a molecular weight of 391.47 g/mol. Its IUPAC name is (E)-7-[4-(4-methoxy-N-methylanilino)quinazolin-2-yl]hept-6-enoic acid.

Molecular Properties

Compound Name(E)-7-[4-(4-methoxy-N-methylanilino)quinazolin-2-yl]hept-6-enoic acid
PubChem CID68853969
Molecular FormulaC23H25N3O3
Molecular Weight391.47 g/mol
Exact Mass391.19
IUPAC Name(E)-7-[4-(4-methoxy-N-methylanilino)quinazolin-2-yl]hept-6-enoic acid
SMILESCOc1ccc(N(C)c2nc(/C=C/CCCCC(=O)O)nc3ccccc23)cc1
InChIInChI=1S/C23H25N3O3/c1-26(17-13-15-18(29-2)16-14-17)23-19-9-7-8-10-20(19)24-21(25-23)11-5-3-4-6-12-22(27)28/h5,7-11,13-16H,3-4,6,12H2,1-2H3,(H,27,28)/b11-5+
InChIKeyMPETVWVUOYQCII-VZUCSPMQSA-N
XLogP5.06
TPSA75.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.47
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (E)-7-[4-(4-methoxy-N-methylanilino)quinazolin-2-yl]hept-6-enoic acid with MolForge

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Related Compounds

5-[[4-(4-methoxy-N-methylanilino)quinazolin-2-yl]methoxy]pentanoic acid
CID 90926744
N-hydroxy-8-[4-(4-methoxy-N-methylanilino)quinazolin-2-yl]octanamide
CID 25226359
methyl 3-[4-(4-methoxy-N-methylanilino)quinazolin-2-yl]oxypropanoate
CID 71063625
2-hydrazinyl-N-(4-methoxyphenyl)-N-methylquinazolin-4-amine
CID 11702079
(4S)-4-amino-1-[4-(4-methoxy-N-methylanilino)quinazolin-2-yl]pentan-3-one
CID 158409488
tert-butyl N-[2-[2-[[4-(4-methoxy-N-methylanilino)quinazolin-2-yl]amino]ethylamino]-2-oxoethyl]carbamate
CID 59237266
2-N-[(2Z)-3,7-dimethylocta-2,6-dienyl]-4-N-(4-methoxyphenyl)-4-N-methylquinazoline-2,4-diamine
CID 11418622
9-(4-benzoyloxy-3-methylquinolin-2-yl)non-8-enoic acid
CID 139882504
4-[[[4-(4-methoxy-N-methylanilino)quinazolin-2-yl]amino]methyl]benzaldehyde
CID 143778192
[4-(4-methoxy-N-methylanilino)quinazolin-2-yl]methyl-triphenylphosphanium chloride
CID 87600940
2-chloro-N-methyl-N-(4-phenoxyphenyl)quinazolin-4-amine
CID 11325910
5-(4-methoxyphenyl)pent-4-enoic acid
CID 54081465

Frequently Asked Questions

What is the IUPAC name of (E)-7-[4-(4-methoxy-N-methylanilino)quinazolin-2-yl]hept-6-enoic acid?
The IUPAC name of (E)-7-[4-(4-methoxy-N-methylanilino)quinazolin-2-yl]hept-6-enoic acid (CID 68853969) is (E)-7-[4-(4-methoxy-N-methylanilino)quinazolin-2-yl]hept-6-enoic acid.
What is the SMILES notation for (E)-7-[4-(4-methoxy-N-methylanilino)quinazolin-2-yl]hept-6-enoic acid?
The canonical SMILES for (E)-7-[4-(4-methoxy-N-methylanilino)quinazolin-2-yl]hept-6-enoic acid is COc1ccc(N(C)c2nc(/C=C/CCCCC(=O)O)nc3ccccc23)cc1.
What is the InChIKey of (E)-7-[4-(4-methoxy-N-methylanilino)quinazolin-2-yl]hept-6-enoic acid?
The InChIKey is MPETVWVUOYQCII-VZUCSPMQSA-N. The full InChI is InChI=1S/C23H25N3O3/c1-26(17-13-15-18(29-2)16-14-17)23-19-9-7-8-10-20(19)24-21(25-23)11-5-3-4-6-12-22(27)28/h5,7-11,13-16H,3-4,6,12H2,1-2H3,(H,27,28)/b11-5+.
What are the key properties of (E)-7-[4-(4-methoxy-N-methylanilino)quinazolin-2-yl]hept-6-enoic acid?
(E)-7-[4-(4-methoxy-N-methylanilino)quinazolin-2-yl]hept-6-enoic acid has a molecular weight of 391.47 g/mol, XLogP of 5.06, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-7-[4-(4-methoxy-N-methylanilino)quinazolin-2-yl]hept-6-enoic acid is sourced from PubChem (CID 68853969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).