4-[[3-[methyl-(2-methylquinazolin-4-yl)amino]phenoxy]methyl]benzoic acid

C24H21N3O3 — CID 175115810

IUPAC4-[[3-[methyl-(2-methylquinazolin-4-yl)amino]phenoxy]methyl]benzoic acid
SMILESCc1nc(N(C)c2cccc(OCc3ccc(C(=O)O)cc3)c2)c2ccccc2n1
InChIInChI=1S/C24H21N3O3/c1-16-25-22-9-4-3-8-21(22)23(26-16)27(2)19-6-5-7-20(14-19)30-15-17-10-12-18(13-11-17)24(28)29/h3-14H,15H2,1-2H3,(H,28,29)
InChIKeyBHTYXXINUIATBC-UHFFFAOYSA-N
MW399.45 g/mol
LogP4.98
Rot. Bonds6

About 4-[[3-[methyl-(2-methylquinazolin-4-yl)amino]phenoxy]methyl]benzoic acid

4-[[3-[methyl-(2-methylquinazolin-4-yl)amino]phenoxy]methyl]benzoic acid (PubChem CID 175115810) has the molecular formula C24H21N3O3 and a molecular weight of 399.45 g/mol. Its IUPAC name is 4-[[3-[methyl-(2-methylquinazolin-4-yl)amino]phenoxy]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[3-[methyl-(2-methylquinazolin-4-yl)amino]phenoxy]methyl]benzoic acid
PubChem CID175115810
Molecular FormulaC24H21N3O3
Molecular Weight399.45 g/mol
Exact Mass399.16
IUPAC Name4-[[3-[methyl-(2-methylquinazolin-4-yl)amino]phenoxy]methyl]benzoic acid
SMILESCc1nc(N(C)c2cccc(OCc3ccc(C(=O)O)cc3)c2)c2ccccc2n1
InChIInChI=1S/C24H21N3O3/c1-16-25-22-9-4-3-8-21(22)23(26-16)27(2)19-6-5-7-20(14-19)30-15-17-10-12-18(13-11-17)24(28)29/h3-14H,15H2,1-2H3,(H,28,29)
InChIKeyBHTYXXINUIATBC-UHFFFAOYSA-N
XLogP4.98
TPSA75.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.45
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-[methyl-(2-methylquinazolin-4-yl)amino]phenoxy]methyl]benzoic acid?
The IUPAC name of 4-[[3-[methyl-(2-methylquinazolin-4-yl)amino]phenoxy]methyl]benzoic acid (CID 175115810) is 4-[[3-[methyl-(2-methylquinazolin-4-yl)amino]phenoxy]methyl]benzoic acid.
What is the SMILES notation for 4-[[3-[methyl-(2-methylquinazolin-4-yl)amino]phenoxy]methyl]benzoic acid?
The canonical SMILES for 4-[[3-[methyl-(2-methylquinazolin-4-yl)amino]phenoxy]methyl]benzoic acid is Cc1nc(N(C)c2cccc(OCc3ccc(C(=O)O)cc3)c2)c2ccccc2n1.
What is the InChIKey of 4-[[3-[methyl-(2-methylquinazolin-4-yl)amino]phenoxy]methyl]benzoic acid?
The InChIKey is BHTYXXINUIATBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N3O3/c1-16-25-22-9-4-3-8-21(22)23(26-16)27(2)19-6-5-7-20(14-19)30-15-17-10-12-18(13-11-17)24(28)29/h3-14H,15H2,1-2H3,(H,28,29).
What are the key properties of 4-[[3-[methyl-(2-methylquinazolin-4-yl)amino]phenoxy]methyl]benzoic acid?
4-[[3-[methyl-(2-methylquinazolin-4-yl)amino]phenoxy]methyl]benzoic acid has a molecular weight of 399.45 g/mol, XLogP of 4.98, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[methyl-(2-methylquinazolin-4-yl)amino]phenoxy]methyl]benzoic acid is sourced from PubChem (CID 175115810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).