2-[5-bromo-2-ethoxy-4-[(2S)-4-oxo-3-phenyl-1,2-dihydroquinazolin-2-yl]phenoxy]acetic acid

C24H21BrN2O5 — CID 1017596

IUPAC2-[5-bromo-2-ethoxy-4-[(2S)-4-oxo-3-phenyl-1,2-dihydroquinazolin-2-yl]phenoxy]acetic acid
SMILESCCOc1cc([C@H]2Nc3ccccc3C(=O)N2c2ccccc2)c(Br)cc1OCC(=O)O
InChIInChI=1S/C24H21BrN2O5/c1-2-31-20-12-17(18(25)13-21(20)32-14-22(28)29)23-26-19-11-7-6-10-16(19)24(30)27(23)15-8-4-3-5-9-15/h3-13,23,26H,2,14H2,1H3,(H,28,29)/t23-/m0/s1
InChIKeyXPCNPNMAMZQASS-QHCPKHFHSA-N
MW497.35 g/mol
LogP5.08
Rot. Bonds7

About 2-[5-bromo-2-ethoxy-4-[(2S)-4-oxo-3-phenyl-1,2-dihydroquinazolin-2-yl]phenoxy]acetic acid

2-[5-bromo-2-ethoxy-4-[(2S)-4-oxo-3-phenyl-1,2-dihydroquinazolin-2-yl]phenoxy]acetic acid (PubChem CID 1017596) has the molecular formula C24H21BrN2O5 and a molecular weight of 497.35 g/mol. Its IUPAC name is 2-[5-bromo-2-ethoxy-4-[(2S)-4-oxo-3-phenyl-1,2-dihydroquinazolin-2-yl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[5-bromo-2-ethoxy-4-[(2S)-4-oxo-3-phenyl-1,2-dihydroquinazolin-2-yl]phenoxy]acetic acid
PubChem CID1017596
Molecular FormulaC24H21BrN2O5
Molecular Weight497.35 g/mol
Exact Mass496.06
IUPAC Name2-[5-bromo-2-ethoxy-4-[(2S)-4-oxo-3-phenyl-1,2-dihydroquinazolin-2-yl]phenoxy]acetic acid
SMILESCCOc1cc([C@H]2Nc3ccccc3C(=O)N2c2ccccc2)c(Br)cc1OCC(=O)O
InChIInChI=1S/C24H21BrN2O5/c1-2-31-20-12-17(18(25)13-21(20)32-14-22(28)29)23-26-19-11-7-6-10-16(19)24(30)27(23)15-8-4-3-5-9-15/h3-13,23,26H,2,14H2,1H3,(H,28,29)/t23-/m0/s1
InChIKeyXPCNPNMAMZQASS-QHCPKHFHSA-N
XLogP5.08
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.35
LogP ≤ 55.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[5-bromo-2-ethoxy-4-[(2S)-4-oxo-3-phenyl-1,2-dihydroquinazolin-2-yl]phenoxy]acetic acid with MolForge

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Related Compounds

2-[4-[(2R)-3-(4-ethoxyphenyl)-4-oxo-1,2-dihydroquinazolin-2-yl]phenoxy]acetic acid
CID 9006689
2-[2-[3-(1,3-benzodioxol-5-yl)-4-oxo-1,2-dihydroquinazolin-2-yl]phenoxy]acetic acid
CID 17435535
2-(5-bromo-2,4-dimethoxyphenyl)-3-phenyl-1,2-dihydroquinazolin-4-one
CID 3159958
ethyl 2-[2-[3-(3-chlorophenyl)-4-oxo-1,2-dihydroquinazolin-2-yl]phenoxy]acetate
CID 5075674
2-[2-ethoxy-4-(4-oxo-3-phenyl-1,2-dihydroquinazolin-2-yl)phenoxy]-N,N-dimethylpropanamide
CID 46802844
2-[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]-3-phenyl-1,2-dihydroquinazolin-4-one
CID 3791606
(2R)-2-(2,3-dihydroxyphenyl)-3-(4-ethoxyphenyl)-1,2-dihydroquinazolin-4-one
CID 9006631
2-[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]-3-phenyl-1,2-dihydroquinazolin-4-one
CID 4315101
(2R)-2-(3,5-dibromophenyl)-3-phenyl-1,2-dihydroquinazolin-4-one
CID 125492451
(2S)-2-(2-bromophenyl)-3-(3-methylphenyl)-1,2-dihydroquinazolin-4-one
CID 1009305
2-[4-[(2S)-2-(3-nitrophenyl)-4-oxo-1,2-dihydroquinazolin-3-yl]phenoxy]acetic acid
CID 40788977
2-(2-fluoro-4-methoxyphenyl)-3-phenyl-1,2-dihydroquinazolin-4-one
CID 155803459

Frequently Asked Questions

What is the IUPAC name of 2-[5-bromo-2-ethoxy-4-[(2S)-4-oxo-3-phenyl-1,2-dihydroquinazolin-2-yl]phenoxy]acetic acid?
The IUPAC name of 2-[5-bromo-2-ethoxy-4-[(2S)-4-oxo-3-phenyl-1,2-dihydroquinazolin-2-yl]phenoxy]acetic acid (CID 1017596) is 2-[5-bromo-2-ethoxy-4-[(2S)-4-oxo-3-phenyl-1,2-dihydroquinazolin-2-yl]phenoxy]acetic acid.
What is the SMILES notation for 2-[5-bromo-2-ethoxy-4-[(2S)-4-oxo-3-phenyl-1,2-dihydroquinazolin-2-yl]phenoxy]acetic acid?
The canonical SMILES for 2-[5-bromo-2-ethoxy-4-[(2S)-4-oxo-3-phenyl-1,2-dihydroquinazolin-2-yl]phenoxy]acetic acid is CCOc1cc([C@H]2Nc3ccccc3C(=O)N2c2ccccc2)c(Br)cc1OCC(=O)O.
What is the InChIKey of 2-[5-bromo-2-ethoxy-4-[(2S)-4-oxo-3-phenyl-1,2-dihydroquinazolin-2-yl]phenoxy]acetic acid?
The InChIKey is XPCNPNMAMZQASS-QHCPKHFHSA-N. The full InChI is InChI=1S/C24H21BrN2O5/c1-2-31-20-12-17(18(25)13-21(20)32-14-22(28)29)23-26-19-11-7-6-10-16(19)24(30)27(23)15-8-4-3-5-9-15/h3-13,23,26H,2,14H2,1H3,(H,28,29)/t23-/m0/s1.
What are the key properties of 2-[5-bromo-2-ethoxy-4-[(2S)-4-oxo-3-phenyl-1,2-dihydroquinazolin-2-yl]phenoxy]acetic acid?
2-[5-bromo-2-ethoxy-4-[(2S)-4-oxo-3-phenyl-1,2-dihydroquinazolin-2-yl]phenoxy]acetic acid has a molecular weight of 497.35 g/mol, XLogP of 5.08, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-bromo-2-ethoxy-4-[(2S)-4-oxo-3-phenyl-1,2-dihydroquinazolin-2-yl]phenoxy]acetic acid is sourced from PubChem (CID 1017596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).