2-[4-(2-benzoylanilino)quinazolin-6-yl]prop-2-enoic acid

C24H17N3O3 — CID 18535846

IUPAC2-[4-(2-benzoylanilino)quinazolin-6-yl]prop-2-enoic acid
SMILESC=C(C(=O)O)c1ccc2ncnc(Nc3ccccc3C(=O)c3ccccc3)c2c1
InChIInChI=1S/C24H17N3O3/c1-15(24(29)30)17-11-12-20-19(13-17)23(26-14-25-20)27-21-10-6-5-9-18(21)22(28)16-7-3-2-4-8-16/h2-14H,1H2,(H,29,30)(H,25,26,27)
InChIKeyFMFXTVPJKYTLNP-UHFFFAOYSA-N
MW395.42 g/mol
LogP4.70
Rot. Bonds6

About 2-[4-(2-benzoylanilino)quinazolin-6-yl]prop-2-enoic acid

2-[4-(2-benzoylanilino)quinazolin-6-yl]prop-2-enoic acid (PubChem CID 18535846) has the molecular formula C24H17N3O3 and a molecular weight of 395.42 g/mol. Its IUPAC name is 2-[4-(2-benzoylanilino)quinazolin-6-yl]prop-2-enoic acid.

Molecular Properties

Compound Name2-[4-(2-benzoylanilino)quinazolin-6-yl]prop-2-enoic acid
PubChem CID18535846
Molecular FormulaC24H17N3O3
Molecular Weight395.42 g/mol
Exact Mass395.13
IUPAC Name2-[4-(2-benzoylanilino)quinazolin-6-yl]prop-2-enoic acid
SMILESC=C(C(=O)O)c1ccc2ncnc(Nc3ccccc3C(=O)c3ccccc3)c2c1
InChIInChI=1S/C24H17N3O3/c1-15(24(29)30)17-11-12-20-19(13-17)23(26-14-25-20)27-21-10-6-5-9-18(21)22(28)16-7-3-2-4-8-16/h2-14H,1H2,(H,29,30)(H,25,26,27)
InChIKeyFMFXTVPJKYTLNP-UHFFFAOYSA-N
XLogP4.70
TPSA92.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.42
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-benzoylanilino)quinazolin-6-yl]prop-2-enoic acid?
The IUPAC name of 2-[4-(2-benzoylanilino)quinazolin-6-yl]prop-2-enoic acid (CID 18535846) is 2-[4-(2-benzoylanilino)quinazolin-6-yl]prop-2-enoic acid.
What is the SMILES notation for 2-[4-(2-benzoylanilino)quinazolin-6-yl]prop-2-enoic acid?
The canonical SMILES for 2-[4-(2-benzoylanilino)quinazolin-6-yl]prop-2-enoic acid is C=C(C(=O)O)c1ccc2ncnc(Nc3ccccc3C(=O)c3ccccc3)c2c1.
What is the InChIKey of 2-[4-(2-benzoylanilino)quinazolin-6-yl]prop-2-enoic acid?
The InChIKey is FMFXTVPJKYTLNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17N3O3/c1-15(24(29)30)17-11-12-20-19(13-17)23(26-14-25-20)27-21-10-6-5-9-18(21)22(28)16-7-3-2-4-8-16/h2-14H,1H2,(H,29,30)(H,25,26,27).
What are the key properties of 2-[4-(2-benzoylanilino)quinazolin-6-yl]prop-2-enoic acid?
2-[4-(2-benzoylanilino)quinazolin-6-yl]prop-2-enoic acid has a molecular weight of 395.42 g/mol, XLogP of 4.70, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-benzoylanilino)quinazolin-6-yl]prop-2-enoic acid is sourced from PubChem (CID 18535846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).