(2R)-2-[(2,4-dioxochromen-3-yl)methylideneamino]-3-phenylpropanoate

C19H14NO5- — CID 7113663

IUPAC(2R)-2-[(2,4-dioxochromen-3-yl)methylideneamino]-3-phenylpropanoate
SMILESO=C1Oc2ccccc2C(=O)C1/C=N/[C@H](Cc1ccccc1)C(=O)[O-]
InChIInChI=1S/C19H15NO5/c21-17-13-8-4-5-9-16(13)25-19(24)14(17)11-20-15(18(22)23)10-12-6-2-1-3-7-12/h1-9,11,14-15H,10H2,(H,22,23)/p-1/b20-11+/t14?,15-/m1/s1
InChIKeyCQYICAUODBNFDB-WHJZEWBLSA-M
MW336.32 g/mol
LogP0.84
Rot. Bonds5

About (2R)-2-[(2,4-dioxochromen-3-yl)methylideneamino]-3-phenylpropanoate

(2R)-2-[(2,4-dioxochromen-3-yl)methylideneamino]-3-phenylpropanoate (PubChem CID 7113663) has the molecular formula C19H14NO5- and a molecular weight of 336.32 g/mol. Its IUPAC name is (2R)-2-[(2,4-dioxochromen-3-yl)methylideneamino]-3-phenylpropanoate.

Molecular Properties

Compound Name(2R)-2-[(2,4-dioxochromen-3-yl)methylideneamino]-3-phenylpropanoate
PubChem CID7113663
Molecular FormulaC19H14NO5-
Molecular Weight336.32 g/mol
Exact Mass336.09
IUPAC Name(2R)-2-[(2,4-dioxochromen-3-yl)methylideneamino]-3-phenylpropanoate
SMILESO=C1Oc2ccccc2C(=O)C1/C=N/[C@H](Cc1ccccc1)C(=O)[O-]
InChIInChI=1S/C19H15NO5/c21-17-13-8-4-5-9-16(13)25-19(24)14(17)11-20-15(18(22)23)10-12-6-2-1-3-7-12/h1-9,11,14-15H,10H2,(H,22,23)/p-1/b20-11+/t14?,15-/m1/s1
InChIKeyCQYICAUODBNFDB-WHJZEWBLSA-M
XLogP0.84
TPSA95.86 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.32
LogP ≤ 50.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(2,4-dioxochromen-3-yl)methylideneamino]-3-phenylpropanoate?
The IUPAC name of (2R)-2-[(2,4-dioxochromen-3-yl)methylideneamino]-3-phenylpropanoate (CID 7113663) is (2R)-2-[(2,4-dioxochromen-3-yl)methylideneamino]-3-phenylpropanoate.
What is the SMILES notation for (2R)-2-[(2,4-dioxochromen-3-yl)methylideneamino]-3-phenylpropanoate?
The canonical SMILES for (2R)-2-[(2,4-dioxochromen-3-yl)methylideneamino]-3-phenylpropanoate is O=C1Oc2ccccc2C(=O)C1/C=N/[C@H](Cc1ccccc1)C(=O)[O-].
What is the InChIKey of (2R)-2-[(2,4-dioxochromen-3-yl)methylideneamino]-3-phenylpropanoate?
The InChIKey is CQYICAUODBNFDB-WHJZEWBLSA-M. The full InChI is InChI=1S/C19H15NO5/c21-17-13-8-4-5-9-16(13)25-19(24)14(17)11-20-15(18(22)23)10-12-6-2-1-3-7-12/h1-9,11,14-15H,10H2,(H,22,23)/p-1/b20-11+/t14?,15-/m1/s1.
What are the key properties of (2R)-2-[(2,4-dioxochromen-3-yl)methylideneamino]-3-phenylpropanoate?
(2R)-2-[(2,4-dioxochromen-3-yl)methylideneamino]-3-phenylpropanoate has a molecular weight of 336.32 g/mol, XLogP of 0.84, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(2,4-dioxochromen-3-yl)methylideneamino]-3-phenylpropanoate is sourced from PubChem (CID 7113663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).