(2R)-2-[2,6-dichloro-4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]phenoxy]propanoic acid

C18H13Cl2N3O5 — CID 126349721

IUPAC(2R)-2-[2,6-dichloro-4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]phenoxy]propanoic acid
SMILESC[C@@H](Oc1c(Cl)cc(C=Nn2c(=O)[nH]c3ccccc3c2=O)cc1Cl)C(=O)O
InChIInChI=1S/C18H13Cl2N3O5/c1-9(17(25)26)28-15-12(19)6-10(7-13(15)20)8-21-23-16(24)11-4-2-3-5-14(11)22-18(23)27/h2-9H,1H3,(H,22,27)(H,25,26)/t9-/m1/s1
InChIKeyHXSLGBVZZMRCHM-SECBINFHSA-N
MW422.22 g/mol
LogP2.73
Rot. Bonds5

About (2R)-2-[2,6-dichloro-4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]phenoxy]propanoic acid

(2R)-2-[2,6-dichloro-4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]phenoxy]propanoic acid (PubChem CID 126349721) has the molecular formula C18H13Cl2N3O5 and a molecular weight of 422.22 g/mol. Its IUPAC name is (2R)-2-[2,6-dichloro-4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]phenoxy]propanoic acid.

Molecular Properties

Compound Name(2R)-2-[2,6-dichloro-4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]phenoxy]propanoic acid
PubChem CID126349721
Molecular FormulaC18H13Cl2N3O5
Molecular Weight422.22 g/mol
Exact Mass421.02
IUPAC Name(2R)-2-[2,6-dichloro-4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]phenoxy]propanoic acid
SMILESC[C@@H](Oc1c(Cl)cc(C=Nn2c(=O)[nH]c3ccccc3c2=O)cc1Cl)C(=O)O
InChIInChI=1S/C18H13Cl2N3O5/c1-9(17(25)26)28-15-12(19)6-10(7-13(15)20)8-21-23-16(24)11-4-2-3-5-14(11)22-18(23)27/h2-9H,1H3,(H,22,27)(H,25,26)/t9-/m1/s1
InChIKeyHXSLGBVZZMRCHM-SECBINFHSA-N
XLogP2.73
TPSA113.75 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.22
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2R)-2-[2,6-dichloro-4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]phenoxy]propanoic acid with MolForge

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Launch Full Analysis

Related Compounds

2-[2-bromo-6-chloro-4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]phenoxy]propanoic acid
CID 5109797
(2S)-2-[2-chloro-4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]phenoxy]propanoic acid
CID 126348547
ethyl (2S)-2-[2,6-dichloro-4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]phenoxy]propanoate
CID 126350530
(2S)-2-[2-bromo-4-chloro-6-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]phenoxy]propanoic acid
CID 126360886
methyl (2R)-2-[2-chloro-4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-6-nitrophenoxy]propanoate
CID 126361967
(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
3-[(4-butan-2-yloxy-3-chloro-5-ethoxyphenyl)methylideneamino]-1H-quinazoline-2,4-dione
CID 4563482
(2S)-2-[4-bromo-2-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]phenoxy]propanoic acid
CID 126361859
2-[2,6-dichloro-4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]phenoxy]acetonitrile
CID 3515353
methyl 2-[2-bromo-6-chloro-4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]phenoxy]acetate
CID 4567657
(2R)-2-[4-bromo-2-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]propanoic acid
CID 126354804

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[2,6-dichloro-4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]phenoxy]propanoic acid?
The IUPAC name of (2R)-2-[2,6-dichloro-4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]phenoxy]propanoic acid (CID 126349721) is (2R)-2-[2,6-dichloro-4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]phenoxy]propanoic acid.
What is the SMILES notation for (2R)-2-[2,6-dichloro-4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]phenoxy]propanoic acid?
The canonical SMILES for (2R)-2-[2,6-dichloro-4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]phenoxy]propanoic acid is C[C@@H](Oc1c(Cl)cc(C=Nn2c(=O)[nH]c3ccccc3c2=O)cc1Cl)C(=O)O.
What is the InChIKey of (2R)-2-[2,6-dichloro-4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]phenoxy]propanoic acid?
The InChIKey is HXSLGBVZZMRCHM-SECBINFHSA-N. The full InChI is InChI=1S/C18H13Cl2N3O5/c1-9(17(25)26)28-15-12(19)6-10(7-13(15)20)8-21-23-16(24)11-4-2-3-5-14(11)22-18(23)27/h2-9H,1H3,(H,22,27)(H,25,26)/t9-/m1/s1.
What are the key properties of (2R)-2-[2,6-dichloro-4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]phenoxy]propanoic acid?
(2R)-2-[2,6-dichloro-4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]phenoxy]propanoic acid has a molecular weight of 422.22 g/mol, XLogP of 2.73, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[2,6-dichloro-4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]phenoxy]propanoic acid is sourced from PubChem (CID 126349721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).