2-[4-[(3-benzhydryl-2,4-dioxoquinazolin-1-yl)methyl]phenyl]acetic acid

C30H24N2O4 — CID 45272663

IUPAC2-[4-[(3-benzhydryl-2,4-dioxoquinazolin-1-yl)methyl]phenyl]acetic acid
SMILESO=C(O)Cc1ccc(Cn2c(=O)n(C(c3ccccc3)c3ccccc3)c(=O)c3ccccc32)cc1
InChIInChI=1S/C30H24N2O4/c33-27(34)19-21-15-17-22(18-16-21)20-31-26-14-8-7-13-25(26)29(35)32(30(31)36)28(23-9-3-1-4-10-23)24-11-5-2-6-12-24/h1-18,28H,19-20H2,(H,33,34)
InChIKeyWVUYWMUWXLYCLF-UHFFFAOYSA-N
MW476.53 g/mol
LogP4.48
Rot. Bonds7

About 2-[4-[(3-benzhydryl-2,4-dioxoquinazolin-1-yl)methyl]phenyl]acetic acid

2-[4-[(3-benzhydryl-2,4-dioxoquinazolin-1-yl)methyl]phenyl]acetic acid (PubChem CID 45272663) has the molecular formula C30H24N2O4 and a molecular weight of 476.53 g/mol. Its IUPAC name is 2-[4-[(3-benzhydryl-2,4-dioxoquinazolin-1-yl)methyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[(3-benzhydryl-2,4-dioxoquinazolin-1-yl)methyl]phenyl]acetic acid
PubChem CID45272663
Molecular FormulaC30H24N2O4
Molecular Weight476.53 g/mol
Exact Mass476.17
IUPAC Name2-[4-[(3-benzhydryl-2,4-dioxoquinazolin-1-yl)methyl]phenyl]acetic acid
SMILESO=C(O)Cc1ccc(Cn2c(=O)n(C(c3ccccc3)c3ccccc3)c(=O)c3ccccc32)cc1
InChIInChI=1S/C30H24N2O4/c33-27(34)19-21-15-17-22(18-16-21)20-31-26-14-8-7-13-25(26)29(35)32(30(31)36)28(23-9-3-1-4-10-23)24-11-5-2-6-12-24/h1-18,28H,19-20H2,(H,33,34)
InChIKeyWVUYWMUWXLYCLF-UHFFFAOYSA-N
XLogP4.48
TPSA81.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.53
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3-benzhydryl-2,4-dioxoquinazolin-1-yl)methyl]phenyl]acetic acid?
The IUPAC name of 2-[4-[(3-benzhydryl-2,4-dioxoquinazolin-1-yl)methyl]phenyl]acetic acid (CID 45272663) is 2-[4-[(3-benzhydryl-2,4-dioxoquinazolin-1-yl)methyl]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[(3-benzhydryl-2,4-dioxoquinazolin-1-yl)methyl]phenyl]acetic acid?
The canonical SMILES for 2-[4-[(3-benzhydryl-2,4-dioxoquinazolin-1-yl)methyl]phenyl]acetic acid is O=C(O)Cc1ccc(Cn2c(=O)n(C(c3ccccc3)c3ccccc3)c(=O)c3ccccc32)cc1.
What is the InChIKey of 2-[4-[(3-benzhydryl-2,4-dioxoquinazolin-1-yl)methyl]phenyl]acetic acid?
The InChIKey is WVUYWMUWXLYCLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24N2O4/c33-27(34)19-21-15-17-22(18-16-21)20-31-26-14-8-7-13-25(26)29(35)32(30(31)36)28(23-9-3-1-4-10-23)24-11-5-2-6-12-24/h1-18,28H,19-20H2,(H,33,34).
What are the key properties of 2-[4-[(3-benzhydryl-2,4-dioxoquinazolin-1-yl)methyl]phenyl]acetic acid?
2-[4-[(3-benzhydryl-2,4-dioxoquinazolin-1-yl)methyl]phenyl]acetic acid has a molecular weight of 476.53 g/mol, XLogP of 4.48, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3-benzhydryl-2,4-dioxoquinazolin-1-yl)methyl]phenyl]acetic acid is sourced from PubChem (CID 45272663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).