4-[[6-[3-(4-methoxyphenyl)prop-1-ynyl]-4-oxoquinazolin-3-yl]methyl]benzoic acid

C26H20N2O4 — CID 10310082

IUPAC4-[[6-[3-(4-methoxyphenyl)prop-1-ynyl]-4-oxoquinazolin-3-yl]methyl]benzoic acid
SMILESCOc1ccc(CC#Cc2ccc3ncn(Cc4ccc(C(=O)O)cc4)c(=O)c3c2)cc1
InChIInChI=1S/C26H20N2O4/c1-32-22-12-7-18(8-13-22)3-2-4-19-9-14-24-23(15-19)25(29)28(17-27-24)16-20-5-10-21(11-6-20)26(30)31/h5-15,17H,3,16H2,1H3,(H,30,31)
InChIKeyHGWNWHHVVVGHQI-UHFFFAOYSA-N
MW424.46 g/mol
LogP3.75
Rot. Bonds5

About 4-[[6-[3-(4-methoxyphenyl)prop-1-ynyl]-4-oxoquinazolin-3-yl]methyl]benzoic acid

4-[[6-[3-(4-methoxyphenyl)prop-1-ynyl]-4-oxoquinazolin-3-yl]methyl]benzoic acid (PubChem CID 10310082) has the molecular formula C26H20N2O4 and a molecular weight of 424.46 g/mol. Its IUPAC name is 4-[[6-[3-(4-methoxyphenyl)prop-1-ynyl]-4-oxoquinazolin-3-yl]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[6-[3-(4-methoxyphenyl)prop-1-ynyl]-4-oxoquinazolin-3-yl]methyl]benzoic acid
PubChem CID10310082
Molecular FormulaC26H20N2O4
Molecular Weight424.46 g/mol
Exact Mass424.14
IUPAC Name4-[[6-[3-(4-methoxyphenyl)prop-1-ynyl]-4-oxoquinazolin-3-yl]methyl]benzoic acid
SMILESCOc1ccc(CC#Cc2ccc3ncn(Cc4ccc(C(=O)O)cc4)c(=O)c3c2)cc1
InChIInChI=1S/C26H20N2O4/c1-32-22-12-7-18(8-13-22)3-2-4-19-9-14-24-23(15-19)25(29)28(17-27-24)16-20-5-10-21(11-6-20)26(30)31/h5-15,17H,3,16H2,1H3,(H,30,31)
InChIKeyHGWNWHHVVVGHQI-UHFFFAOYSA-N
XLogP3.75
TPSA81.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.46
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N,3-bis[(4-methoxyphenyl)methyl]-4-oxoquinazoline-6-carboxamide
CID 9845513
3-[(3,5-Difluoro-4-hydroxyphenyl)methyl]-6-(3-phenylprop-1-ynyl)quinazolin-4-one
CID 10216178
4-[4-Oxo-6-(3-phenyl-prop-1-ynyl)-4h-quinazolin-3-ylmethyl]-benzoic acid
CID 10237571
Methyl 4-[4-oxo-6-(3-phenyl-prop-1-ynyl)-4h-quinazolin-3-ylmethyl]-benzoate
CID 10309800
4-[4-Oxo-6-(3-phenyl-propa-1,2-dienyl)-4h-quinazolin-3-ylmethyl]-benzoic acid
CID 22482219
4(3H)-Quinazolinone, 3-(2-((1,1'-biphenyl)-4-yloxy)ethyl)-
CID 64007
2-[[2-[(4-Methoxyphenyl)methyl]-1,3-dioxo-4-isoquinolinylidene]methylamino]benzoic acid
CID 2341832
3-{2-[4-(1-methyl-1-phenylethyl)phenoxy]ethyl}-4(3H)-quinazolinone oxalate
CID 2924209
(3E)-3-[(4-methoxyphenyl)methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazoline-6-carboxylic acid
CID 6235609
N,N-dimethylformamide;3-[2-[(E)-2-(4-methoxyphenyl)ethenyl]-4-oxoquinazolin-3-yl]benzoic acid
CID 24747655
4-[[6-[(4-Methoxyphenyl)methylcarbamoyl]-4-oxoquinazolin-3-yl]methyl]benzoic acid
CID 24801536
4-[[7-Fluoro-6-[(3-methoxyphenyl)methylcarbamoyl]-4-oxoquinazolin-3-yl]methyl]benzoic acid
CID 24801701

Frequently Asked Questions

What is the IUPAC name of 4-[[6-[3-(4-methoxyphenyl)prop-1-ynyl]-4-oxoquinazolin-3-yl]methyl]benzoic acid?
The IUPAC name of 4-[[6-[3-(4-methoxyphenyl)prop-1-ynyl]-4-oxoquinazolin-3-yl]methyl]benzoic acid (CID 10310082) is 4-[[6-[3-(4-methoxyphenyl)prop-1-ynyl]-4-oxoquinazolin-3-yl]methyl]benzoic acid.
What is the SMILES notation for 4-[[6-[3-(4-methoxyphenyl)prop-1-ynyl]-4-oxoquinazolin-3-yl]methyl]benzoic acid?
The canonical SMILES for 4-[[6-[3-(4-methoxyphenyl)prop-1-ynyl]-4-oxoquinazolin-3-yl]methyl]benzoic acid is COc1ccc(CC#Cc2ccc3ncn(Cc4ccc(C(=O)O)cc4)c(=O)c3c2)cc1.
What is the InChIKey of 4-[[6-[3-(4-methoxyphenyl)prop-1-ynyl]-4-oxoquinazolin-3-yl]methyl]benzoic acid?
The InChIKey is HGWNWHHVVVGHQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20N2O4/c1-32-22-12-7-18(8-13-22)3-2-4-19-9-14-24-23(15-19)25(29)28(17-27-24)16-20-5-10-21(11-6-20)26(30)31/h5-15,17H,3,16H2,1H3,(H,30,31).
What are the key properties of 4-[[6-[3-(4-methoxyphenyl)prop-1-ynyl]-4-oxoquinazolin-3-yl]methyl]benzoic acid?
4-[[6-[3-(4-methoxyphenyl)prop-1-ynyl]-4-oxoquinazolin-3-yl]methyl]benzoic acid has a molecular weight of 424.46 g/mol, XLogP of 3.75, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-[3-(4-methoxyphenyl)prop-1-ynyl]-4-oxoquinazolin-3-yl]methyl]benzoic acid is sourced from PubChem (CID 10310082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).