(2S)-2-[1-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]naphthalen-2-yl]oxypropanoic acid

C28H21N3O4 — CID 126408699

IUPAC(2S)-2-[1-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]naphthalen-2-yl]oxypropanoic acid
SMILESC[C@H](Oc1ccc2ccccc2c1C=Nn1c(-c2ccccc2)nc2ccccc2c1=O)C(=O)O
InChIInChI=1S/C28H21N3O4/c1-18(28(33)34)35-25-16-15-19-9-5-6-12-21(19)23(25)17-29-31-26(20-10-3-2-4-11-20)30-24-14-8-7-13-22(24)27(31)32/h2-18H,1H3,(H,33,34)/t18-/m0/s1
InChIKeyOSTXMOUAXREGJD-SFHVURJKSA-N
MW463.49 g/mol
LogP4.95
Rot. Bonds6

About (2S)-2-[1-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]naphthalen-2-yl]oxypropanoic acid

(2S)-2-[1-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]naphthalen-2-yl]oxypropanoic acid (PubChem CID 126408699) has the molecular formula C28H21N3O4 and a molecular weight of 463.49 g/mol. Its IUPAC name is (2S)-2-[1-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]naphthalen-2-yl]oxypropanoic acid.

Molecular Properties

Compound Name(2S)-2-[1-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]naphthalen-2-yl]oxypropanoic acid
PubChem CID126408699
Molecular FormulaC28H21N3O4
Molecular Weight463.49 g/mol
Exact Mass463.15
IUPAC Name(2S)-2-[1-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]naphthalen-2-yl]oxypropanoic acid
SMILESC[C@H](Oc1ccc2ccccc2c1C=Nn1c(-c2ccccc2)nc2ccccc2c1=O)C(=O)O
InChIInChI=1S/C28H21N3O4/c1-18(28(33)34)35-25-16-15-19-9-5-6-12-21(19)23(25)17-29-31-26(20-10-3-2-4-11-20)30-24-14-8-7-13-22(24)27(31)32/h2-18H,1H3,(H,33,34)/t18-/m0/s1
InChIKeyOSTXMOUAXREGJD-SFHVURJKSA-N
XLogP4.95
TPSA93.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.49
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[[2-(naphthalen-1-ylmethoxy)naphthalen-1-yl]methylideneamino]-2-phenylquinazolin-4-one
CID 126406359
(2R)-2-[2,6-diiodo-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]propanoic acid
CID 126409104
3-[[2-[(4-fluorophenyl)methoxy]naphthalen-1-yl]methylideneamino]-2-phenylquinazolin-4-one
CID 126409396
ethyl (2S)-2-[4-chloro-2-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]propanoate
CID 126411196
3-[[2-[(3,4-dichlorophenyl)methoxy]naphthalen-1-yl]methylideneamino]-2-phenylquinazolin-4-one
CID 126410697
methyl (2S)-2-[2-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]propanoate
CID 126408432
ethyl (2S)-2-[5-bromo-2-ethoxy-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]propanoate
CID 126406758
methyl (2R)-2-[1-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]naphthalen-2-yl]oxypropanoate
CID 126298097
3-[[4-[(2S)-butan-2-yl]oxy-3-ethoxyphenyl]methylideneamino]-2-phenylquinazolin-4-one
CID 126409789
3-[(Z)-(2-methoxynaphthalen-1-yl)methylideneamino]-2-methylquinazolin-4-one
CID 5423325
3-[[2-[(3-nitrophenyl)methoxy]naphthalen-1-yl]methylideneamino]-2-phenylquinazolin-4-one
CID 126406015
(2S)-2-[2-methoxy-6-nitro-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]propanoic acid
CID 126406324

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[1-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]naphthalen-2-yl]oxypropanoic acid?
The IUPAC name of (2S)-2-[1-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]naphthalen-2-yl]oxypropanoic acid (CID 126408699) is (2S)-2-[1-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]naphthalen-2-yl]oxypropanoic acid.
What is the SMILES notation for (2S)-2-[1-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]naphthalen-2-yl]oxypropanoic acid?
The canonical SMILES for (2S)-2-[1-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]naphthalen-2-yl]oxypropanoic acid is C[C@H](Oc1ccc2ccccc2c1C=Nn1c(-c2ccccc2)nc2ccccc2c1=O)C(=O)O.
What is the InChIKey of (2S)-2-[1-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]naphthalen-2-yl]oxypropanoic acid?
The InChIKey is OSTXMOUAXREGJD-SFHVURJKSA-N. The full InChI is InChI=1S/C28H21N3O4/c1-18(28(33)34)35-25-16-15-19-9-5-6-12-21(19)23(25)17-29-31-26(20-10-3-2-4-11-20)30-24-14-8-7-13-22(24)27(31)32/h2-18H,1H3,(H,33,34)/t18-/m0/s1.
What are the key properties of (2S)-2-[1-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]naphthalen-2-yl]oxypropanoic acid?
(2S)-2-[1-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]naphthalen-2-yl]oxypropanoic acid has a molecular weight of 463.49 g/mol, XLogP of 4.95, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[1-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]naphthalen-2-yl]oxypropanoic acid is sourced from PubChem (CID 126408699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).