propan-2-yl (2E)-2-[(2-hydroxynaphthalen-1-yl)methylidene]-3-oxobutanoate

C18H18O4 — CID 2311731

IUPACpropan-2-yl (2E)-2-[(2-hydroxynaphthalen-1-yl)methylidene]-3-oxobutanoate
SMILESCC(=O)/C(=C\c1c(O)ccc2ccccc12)C(=O)OC(C)C
InChIInChI=1S/C18H18O4/c1-11(2)22-18(21)15(12(3)19)10-16-14-7-5-4-6-13(14)8-9-17(16)20/h4-11,20H,1-3H3/b15-10+
InChIKeySTZQRLBHUTXHCI-XNTDXEJSSA-N
MW298.34 g/mol
LogP3.47
Rot. Bonds4

About propan-2-yl (2E)-2-[(2-hydroxynaphthalen-1-yl)methylidene]-3-oxobutanoate

propan-2-yl (2E)-2-[(2-hydroxynaphthalen-1-yl)methylidene]-3-oxobutanoate (PubChem CID 2311731) has the molecular formula C18H18O4 and a molecular weight of 298.34 g/mol. Its IUPAC name is propan-2-yl (2E)-2-[(2-hydroxynaphthalen-1-yl)methylidene]-3-oxobutanoate.

Molecular Properties

Compound Namepropan-2-yl (2E)-2-[(2-hydroxynaphthalen-1-yl)methylidene]-3-oxobutanoate
PubChem CID2311731
Molecular FormulaC18H18O4
Molecular Weight298.34 g/mol
Exact Mass298.12
IUPAC Namepropan-2-yl (2E)-2-[(2-hydroxynaphthalen-1-yl)methylidene]-3-oxobutanoate
SMILESCC(=O)/C(=C\c1c(O)ccc2ccccc12)C(=O)OC(C)C
InChIInChI=1S/C18H18O4/c1-11(2)22-18(21)15(12(3)19)10-16-14-7-5-4-6-13(14)8-9-17(16)20/h4-11,20H,1-3H3/b15-10+
InChIKeySTZQRLBHUTXHCI-XNTDXEJSSA-N
XLogP3.47
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

propan-2-yl (2Z)-2-[(2-acetyloxynaphthalen-1-yl)methylidene]-3-oxobutanoate
CID 21237079
methyl (E)-3-(2-hydroxynaphthalen-1-yl)-2-methylprop-2-enoate
CID 134891901
(E)-3-(2-hydroxynaphthalen-1-yl)-2-methylprop-2-enamide
CID 142635275
(E)-4-(2-hydroxynaphthalen-1-yl)but-3-en-2-one
CID 14509487
1-(2,2-dibromoethenyl)naphthalen-2-ol
CID 25096638
2-methoxyethyl (2Z)-2-[(2-acetyloxynaphthalen-1-yl)methylidene]-3-oxobutanoate
CID 21237084
ethyl (2Z)-3-oxo-2-[(2-phenylmethoxynaphthalen-1-yl)methylidene]butanoate
CID 21237113
methyl (E)-2-benzamido-3-(2-hydroxynaphthalen-1-yl)prop-2-enoate
CID 10315660
methyl (2S)-2-[(2-hydroxynaphthalen-1-yl)methylideneamino]propanoate
CID 135855183
1-(propan-2-yliminomethyl)naphthalen-2-ol
CID 4779256
propan-2-yl (2Z)-3-oxo-2-[[4-[[4-[(Z)-3-oxo-2-propan-2-yloxycarbonylbut-1-enyl]phenoxy]methoxy]phenyl]methylidene]butanoate
CID 21235583
methyl N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]carbamate
CID 135588910

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2E)-2-[(2-hydroxynaphthalen-1-yl)methylidene]-3-oxobutanoate?
The IUPAC name of propan-2-yl (2E)-2-[(2-hydroxynaphthalen-1-yl)methylidene]-3-oxobutanoate (CID 2311731) is propan-2-yl (2E)-2-[(2-hydroxynaphthalen-1-yl)methylidene]-3-oxobutanoate.
What is the SMILES notation for propan-2-yl (2E)-2-[(2-hydroxynaphthalen-1-yl)methylidene]-3-oxobutanoate?
The canonical SMILES for propan-2-yl (2E)-2-[(2-hydroxynaphthalen-1-yl)methylidene]-3-oxobutanoate is CC(=O)/C(=C\c1c(O)ccc2ccccc12)C(=O)OC(C)C.
What is the InChIKey of propan-2-yl (2E)-2-[(2-hydroxynaphthalen-1-yl)methylidene]-3-oxobutanoate?
The InChIKey is STZQRLBHUTXHCI-XNTDXEJSSA-N. The full InChI is InChI=1S/C18H18O4/c1-11(2)22-18(21)15(12(3)19)10-16-14-7-5-4-6-13(14)8-9-17(16)20/h4-11,20H,1-3H3/b15-10+.
What are the key properties of propan-2-yl (2E)-2-[(2-hydroxynaphthalen-1-yl)methylidene]-3-oxobutanoate?
propan-2-yl (2E)-2-[(2-hydroxynaphthalen-1-yl)methylidene]-3-oxobutanoate has a molecular weight of 298.34 g/mol, XLogP of 3.47, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (2E)-2-[(2-hydroxynaphthalen-1-yl)methylidene]-3-oxobutanoate is sourced from PubChem (CID 2311731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).