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

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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).