2-[4-[(Z)-C-ethyl-N-[(3-methyl-4-oxoquinazolin-2-yl)methoxy]carbonimidoyl]phenoxy]butanoic acid

C23H25N3O5 — CID 87718134

IUPAC2-[4-[(Z)-C-ethyl-N-[(3-methyl-4-oxoquinazolin-2-yl)methoxy]carbonimidoyl]phenoxy]butanoic acid
SMILESCC/C(=N/OCc1nc2ccccc2c(=O)n1C)c1ccc(OC(CC)C(=O)O)cc1
InChIInChI=1S/C23H25N3O5/c1-4-18(15-10-12-16(13-11-15)31-20(5-2)23(28)29)25-30-14-21-24-19-9-7-6-8-17(19)22(27)26(21)3/h6-13,20H,4-5,14H2,1-3H3,(H,28,29)/b25-18-
InChIKeyLSBGBGOHCXXONM-BWAHOGKJSA-N
MW423.47 g/mol
LogP3.51
Rot. Bonds9

About 2-[4-[(Z)-C-ethyl-N-[(3-methyl-4-oxoquinazolin-2-yl)methoxy]carbonimidoyl]phenoxy]butanoic acid

2-[4-[(Z)-C-ethyl-N-[(3-methyl-4-oxoquinazolin-2-yl)methoxy]carbonimidoyl]phenoxy]butanoic acid (PubChem CID 87718134) has the molecular formula C23H25N3O5 and a molecular weight of 423.47 g/mol. Its IUPAC name is 2-[4-[(Z)-C-ethyl-N-[(3-methyl-4-oxoquinazolin-2-yl)methoxy]carbonimidoyl]phenoxy]butanoic acid.

Molecular Properties

Compound Name2-[4-[(Z)-C-ethyl-N-[(3-methyl-4-oxoquinazolin-2-yl)methoxy]carbonimidoyl]phenoxy]butanoic acid
PubChem CID87718134
Molecular FormulaC23H25N3O5
Molecular Weight423.47 g/mol
Exact Mass423.18
IUPAC Name2-[4-[(Z)-C-ethyl-N-[(3-methyl-4-oxoquinazolin-2-yl)methoxy]carbonimidoyl]phenoxy]butanoic acid
SMILESCC/C(=N/OCc1nc2ccccc2c(=O)n1C)c1ccc(OC(CC)C(=O)O)cc1
InChIInChI=1S/C23H25N3O5/c1-4-18(15-10-12-16(13-11-15)31-20(5-2)23(28)29)25-30-14-21-24-19-9-7-6-8-17(19)22(27)26(21)3/h6-13,20H,4-5,14H2,1-3H3,(H,28,29)/b25-18-
InChIKeyLSBGBGOHCXXONM-BWAHOGKJSA-N
XLogP3.51
TPSA103.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.47
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(Z)-C-ethyl-N-[(3-methyl-4-oxoquinazolin-2-yl)methoxy]carbonimidoyl]phenoxy]butanoic acid?
The IUPAC name of 2-[4-[(Z)-C-ethyl-N-[(3-methyl-4-oxoquinazolin-2-yl)methoxy]carbonimidoyl]phenoxy]butanoic acid (CID 87718134) is 2-[4-[(Z)-C-ethyl-N-[(3-methyl-4-oxoquinazolin-2-yl)methoxy]carbonimidoyl]phenoxy]butanoic acid.
What is the SMILES notation for 2-[4-[(Z)-C-ethyl-N-[(3-methyl-4-oxoquinazolin-2-yl)methoxy]carbonimidoyl]phenoxy]butanoic acid?
The canonical SMILES for 2-[4-[(Z)-C-ethyl-N-[(3-methyl-4-oxoquinazolin-2-yl)methoxy]carbonimidoyl]phenoxy]butanoic acid is CC/C(=N/OCc1nc2ccccc2c(=O)n1C)c1ccc(OC(CC)C(=O)O)cc1.
What is the InChIKey of 2-[4-[(Z)-C-ethyl-N-[(3-methyl-4-oxoquinazolin-2-yl)methoxy]carbonimidoyl]phenoxy]butanoic acid?
The InChIKey is LSBGBGOHCXXONM-BWAHOGKJSA-N. The full InChI is InChI=1S/C23H25N3O5/c1-4-18(15-10-12-16(13-11-15)31-20(5-2)23(28)29)25-30-14-21-24-19-9-7-6-8-17(19)22(27)26(21)3/h6-13,20H,4-5,14H2,1-3H3,(H,28,29)/b25-18-.
What are the key properties of 2-[4-[(Z)-C-ethyl-N-[(3-methyl-4-oxoquinazolin-2-yl)methoxy]carbonimidoyl]phenoxy]butanoic acid?
2-[4-[(Z)-C-ethyl-N-[(3-methyl-4-oxoquinazolin-2-yl)methoxy]carbonimidoyl]phenoxy]butanoic acid has a molecular weight of 423.47 g/mol, XLogP of 3.51, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(Z)-C-ethyl-N-[(3-methyl-4-oxoquinazolin-2-yl)methoxy]carbonimidoyl]phenoxy]butanoic acid is sourced from PubChem (CID 87718134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).