(2S)-2-[2-chloro-4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]phenoxy]propanoic acid

C18H14ClN3O5 — CID 126348547

IUPAC(2S)-2-[2-chloro-4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]phenoxy]propanoic acid
SMILESC[C@H](Oc1ccc(C=Nn2c(=O)[nH]c3ccccc3c2=O)cc1Cl)C(=O)O
InChIInChI=1S/C18H14ClN3O5/c1-10(17(24)25)27-15-7-6-11(8-13(15)19)9-20-22-16(23)12-4-2-3-5-14(12)21-18(22)26/h2-10H,1H3,(H,21,26)(H,24,25)/t10-/m0/s1
InChIKeyGRYOLTPVVZYJBR-JTQLQIEISA-N
MW387.78 g/mol
LogP2.08
Rot. Bonds5

About (2S)-2-[2-chloro-4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]phenoxy]propanoic acid

(2S)-2-[2-chloro-4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]phenoxy]propanoic acid (PubChem CID 126348547) has the molecular formula C18H14ClN3O5 and a molecular weight of 387.78 g/mol. Its IUPAC name is (2S)-2-[2-chloro-4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]phenoxy]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[2-chloro-4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]phenoxy]propanoic acid
PubChem CID126348547
Molecular FormulaC18H14ClN3O5
Molecular Weight387.78 g/mol
Exact Mass387.06
IUPAC Name(2S)-2-[2-chloro-4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]phenoxy]propanoic acid
SMILESC[C@H](Oc1ccc(C=Nn2c(=O)[nH]c3ccccc3c2=O)cc1Cl)C(=O)O
InChIInChI=1S/C18H14ClN3O5/c1-10(17(24)25)27-15-7-6-11(8-13(15)19)9-20-22-16(23)12-4-2-3-5-14(12)21-18(22)26/h2-10H,1H3,(H,21,26)(H,24,25)/t10-/m0/s1
InChIKeyGRYOLTPVVZYJBR-JTQLQIEISA-N
XLogP2.08
TPSA113.75 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.78
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze (2S)-2-[2-chloro-4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]phenoxy]propanoic acid with MolForge

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Related Compounds

(2R)-2-[2,6-dichloro-4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]phenoxy]propanoic acid
CID 126349721
2-[2-bromo-6-chloro-4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]phenoxy]propanoic acid
CID 5109797
(2S)-2-[4-bromo-2-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]phenoxy]propanoic acid
CID 126361859
2-[2-chloro-4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]phenoxy]-N-phenylacetamide
CID 3944031
(2S)-2-[2-bromo-4-chloro-6-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]phenoxy]propanoic acid
CID 126360886
methyl (2R)-2-[4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-2-iodophenoxy]propanoate
CID 126360680
ethyl (2S)-2-[2,6-dichloro-4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]phenoxy]propanoate
CID 126350530
(2R)-2-[4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-2-methoxy-6-prop-2-enylphenoxy]propanoic acid
CID 126370748
(2R)-2-[4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-2-ethoxy-6-prop-2-enylphenoxy]propanoic acid
CID 126346962
(2R)-2-[4-bromo-2-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]propanoic acid
CID 126354804
3-[(4-butan-2-yloxy-3-chloro-5-ethoxyphenyl)methylideneamino]-1H-quinazoline-2,4-dione
CID 4563482
3-[(3-methoxy-4-prop-2-enoxyphenyl)methylideneamino]-1H-quinazoline-2,4-dione
CID 4285543

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2-chloro-4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]phenoxy]propanoic acid?
The IUPAC name of (2S)-2-[2-chloro-4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]phenoxy]propanoic acid (CID 126348547) is (2S)-2-[2-chloro-4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]phenoxy]propanoic acid.
What is the SMILES notation for (2S)-2-[2-chloro-4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]phenoxy]propanoic acid?
The canonical SMILES for (2S)-2-[2-chloro-4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]phenoxy]propanoic acid is C[C@H](Oc1ccc(C=Nn2c(=O)[nH]c3ccccc3c2=O)cc1Cl)C(=O)O.
What is the InChIKey of (2S)-2-[2-chloro-4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]phenoxy]propanoic acid?
The InChIKey is GRYOLTPVVZYJBR-JTQLQIEISA-N. The full InChI is InChI=1S/C18H14ClN3O5/c1-10(17(24)25)27-15-7-6-11(8-13(15)19)9-20-22-16(23)12-4-2-3-5-14(12)21-18(22)26/h2-10H,1H3,(H,21,26)(H,24,25)/t10-/m0/s1.
What are the key properties of (2S)-2-[2-chloro-4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]phenoxy]propanoic acid?
(2S)-2-[2-chloro-4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]phenoxy]propanoic acid has a molecular weight of 387.78 g/mol, XLogP of 2.08, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[2-chloro-4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]phenoxy]propanoic acid is sourced from PubChem (CID 126348547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).