4-[2-(1-benzhydryl-7-chloro-2,4-dioxoquinazolin-3-yl)ethoxy]benzoic acid

C30H23ClN2O5 — CID 45273568

IUPAC4-[2-(1-benzhydryl-7-chloro-2,4-dioxoquinazolin-3-yl)ethoxy]benzoic acid
SMILESO=C(O)c1ccc(OCCn2c(=O)c3ccc(Cl)cc3n(C(c3ccccc3)c3ccccc3)c2=O)cc1
InChIInChI=1S/C30H23ClN2O5/c31-23-13-16-25-26(19-23)33(27(20-7-3-1-4-8-20)21-9-5-2-6-10-21)30(37)32(28(25)34)17-18-38-24-14-11-22(12-15-24)29(35)36/h1-16,19,27H,17-18H2,(H,35,36)
InChIKeyGBGJIXJWQHUXMD-UHFFFAOYSA-N
MW526.98 g/mol
LogP5.23
Rot. Bonds8

About 4-[2-(1-benzhydryl-7-chloro-2,4-dioxoquinazolin-3-yl)ethoxy]benzoic acid

4-[2-(1-benzhydryl-7-chloro-2,4-dioxoquinazolin-3-yl)ethoxy]benzoic acid (PubChem CID 45273568) has the molecular formula C30H23ClN2O5 and a molecular weight of 526.98 g/mol. Its IUPAC name is 4-[2-(1-benzhydryl-7-chloro-2,4-dioxoquinazolin-3-yl)ethoxy]benzoic acid.

Molecular Properties

Compound Name4-[2-(1-benzhydryl-7-chloro-2,4-dioxoquinazolin-3-yl)ethoxy]benzoic acid
PubChem CID45273568
Molecular FormulaC30H23ClN2O5
Molecular Weight526.98 g/mol
Exact Mass526.13
IUPAC Name4-[2-(1-benzhydryl-7-chloro-2,4-dioxoquinazolin-3-yl)ethoxy]benzoic acid
SMILESO=C(O)c1ccc(OCCn2c(=O)c3ccc(Cl)cc3n(C(c3ccccc3)c3ccccc3)c2=O)cc1
InChIInChI=1S/C30H23ClN2O5/c31-23-13-16-25-26(19-23)33(27(20-7-3-1-4-8-20)21-9-5-2-6-10-21)30(37)32(28(25)34)17-18-38-24-14-11-22(12-15-24)29(35)36/h1-16,19,27H,17-18H2,(H,35,36)
InChIKeyGBGJIXJWQHUXMD-UHFFFAOYSA-N
XLogP5.23
TPSA90.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.98
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-[2-(1-benzhydryl-7-chloro-2,4-dioxoquinazolin-3-yl)ethoxy]benzoic acid with MolForge

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Related Compounds

4-[2-(1-benzhydryl-6-chloro-2-methylindol-3-yl)ethoxy]benzoic acid
CID 11670484
methyl 4-[2-(1-benzhydryl-6-chloro-2-methylindol-3-yl)ethoxy]benzoate
CID 11497132
4-[2-[1-benzhydryl-5-chloro-2-[[(E)-3-phenylprop-2-enoxy]methyl]indol-3-yl]ethoxy]benzoic acid
CID 18373307
4-[2-[1-benzhydryl-5-chloro-2-[2-[(4-fluorophenyl)methylsulfonylamino]ethyl]indol-3-yl]ethoxy]benzoic acid
CID 10197158
4-[2-[1-benzhydryl-5-chloro-2-[2-[[(E)-2-phenylethenyl]sulfonylamino]ethyl]indol-3-yl]ethoxy]benzoic acid
CID 10153539
1-benzyl-6-chloro-4-(2-phenoxyethyl)quinoxaline-2,3-dione
CID 2124712
7-chloro-3-methyl-1-(2-phenoxyethyl)quinolin-2-one
CID 169128473
4-[2-[1-benzhydryl-2-[2-[(2-tert-butylphenyl)sulfonylamino]ethyl]-5-chloroindol-3-yl]ethoxy]benzoic acid
CID 68685540
4-[2-[1-benzhydryl-5-chloro-2-[2-[(2-methoxyphenyl)sulfanylmethylsulfonylamino]ethyl]indol-3-yl]ethoxy]benzoic acid
CID 10197239
4-(4-carbazol-9-ylbutoxy)benzoic acid
CID 11631838
4-[2-(2,4-dichlorophenyl)sulfanylethoxy]benzoic acid
CID 20991767
4-[(E)-4-[3-benzhydryl-7-(4-methoxycarbonylpiperidin-1-yl)-2,4-dioxoquinazolin-1-yl]but-2-enoxy]benzoic acid
CID 45269211

Frequently Asked Questions

What is the IUPAC name of 4-[2-(1-benzhydryl-7-chloro-2,4-dioxoquinazolin-3-yl)ethoxy]benzoic acid?
The IUPAC name of 4-[2-(1-benzhydryl-7-chloro-2,4-dioxoquinazolin-3-yl)ethoxy]benzoic acid (CID 45273568) is 4-[2-(1-benzhydryl-7-chloro-2,4-dioxoquinazolin-3-yl)ethoxy]benzoic acid.
What is the SMILES notation for 4-[2-(1-benzhydryl-7-chloro-2,4-dioxoquinazolin-3-yl)ethoxy]benzoic acid?
The canonical SMILES for 4-[2-(1-benzhydryl-7-chloro-2,4-dioxoquinazolin-3-yl)ethoxy]benzoic acid is O=C(O)c1ccc(OCCn2c(=O)c3ccc(Cl)cc3n(C(c3ccccc3)c3ccccc3)c2=O)cc1.
What is the InChIKey of 4-[2-(1-benzhydryl-7-chloro-2,4-dioxoquinazolin-3-yl)ethoxy]benzoic acid?
The InChIKey is GBGJIXJWQHUXMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H23ClN2O5/c31-23-13-16-25-26(19-23)33(27(20-7-3-1-4-8-20)21-9-5-2-6-10-21)30(37)32(28(25)34)17-18-38-24-14-11-22(12-15-24)29(35)36/h1-16,19,27H,17-18H2,(H,35,36).
What are the key properties of 4-[2-(1-benzhydryl-7-chloro-2,4-dioxoquinazolin-3-yl)ethoxy]benzoic acid?
4-[2-(1-benzhydryl-7-chloro-2,4-dioxoquinazolin-3-yl)ethoxy]benzoic acid has a molecular weight of 526.98 g/mol, XLogP of 5.23, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(1-benzhydryl-7-chloro-2,4-dioxoquinazolin-3-yl)ethoxy]benzoic acid is sourced from PubChem (CID 45273568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).