disodium;4-[(E)-3-phenylprop-2-enoyl]naphthalene-1,8-dicarboxylate

C21H12Na2O5 — CID 20685189

IUPACdisodium;4-[(E)-3-phenylprop-2-enoyl]naphthalene-1,8-dicarboxylate
SMILESO=C(/C=C/c1ccccc1)c1ccc(C(=O)[O-])c2c(C(=O)[O-])cccc12.[Na+].[Na+]
InChIInChI=1S/C21H14O5.2Na/c22-18(12-9-13-5-2-1-3-6-13)14-10-11-17(21(25)26)19-15(14)7-4-8-16(19)20(23)24;;/h1-12H,(H,23,24)(H,25,26);;/q;2*+1/p-2/b12-9+;;
InChIKeyBCPUYOXOEVBECQ-ANOGCNOSSA-L
MW390.30 g/mol
LogP-4.53
Rot. Bonds5

About disodium;4-[(E)-3-phenylprop-2-enoyl]naphthalene-1,8-dicarboxylate

disodium;4-[(E)-3-phenylprop-2-enoyl]naphthalene-1,8-dicarboxylate (PubChem CID 20685189) has the molecular formula C21H12Na2O5 and a molecular weight of 390.30 g/mol. Its IUPAC name is disodium;4-[(E)-3-phenylprop-2-enoyl]naphthalene-1,8-dicarboxylate.

Molecular Properties

Compound Namedisodium;4-[(E)-3-phenylprop-2-enoyl]naphthalene-1,8-dicarboxylate
PubChem CID20685189
Molecular FormulaC21H12Na2O5
Molecular Weight390.30 g/mol
Exact Mass390.05
IUPAC Namedisodium;4-[(E)-3-phenylprop-2-enoyl]naphthalene-1,8-dicarboxylate
SMILESO=C(/C=C/c1ccccc1)c1ccc(C(=O)[O-])c2c(C(=O)[O-])cccc12.[Na+].[Na+]
InChIInChI=1S/C21H14O5.2Na/c22-18(12-9-13-5-2-1-3-6-13)14-10-11-17(21(25)26)19-15(14)7-4-8-16(19)20(23)24;;/h1-12H,(H,23,24)(H,25,26);;/q;2*+1/p-2/b12-9+;;
InChIKeyBCPUYOXOEVBECQ-ANOGCNOSSA-L
XLogP-4.53
TPSA97.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.30
LogP ≤ 5-4.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-[(E)-3-phenylprop-2-enoyl]naphthalene-1,8-dicarboxylic acid
CID 11359948
4-(3-phenylprop-2-enoyl)naphthalene-1-carboxylic acid
CID 70207100
1-[2,3-bis(3-phenylprop-2-enoyl)phenyl]-3-phenylprop-2-en-1-one
CID 142713013
sodium 2-[3-(4-chlorophenyl)prop-2-enoyl]benzoate
CID 71831425
2-[(E)-3-(4-chlorophenyl)prop-2-enoyl]benzoate
CID 42485639
(E)-3-phenyl-1-[10-[(E)-3-phenylprop-2-enoyl]anthracen-9-yl]prop-2-en-1-one
CID 6221715
sodium (Z)-3-phenylprop-2-enoate
CID 23717933
4-[(Z)-but-2-enoyl]naphthalene-1,8-dicarboxylic acid
CID 59967817
(E)-2-oxo-4-phenylbut-3-enoate
CID 6994167
potassium 2-oxo-4-phenylbut-3-enoate
CID 67784014
(E)-1-[2-hydroxy-3-[(Z)-prop-1-enyl]phenyl]-3-phenylprop-2-en-1-one
CID 67659954
2-(3-phenylprop-2-enoylamino)benzoate
CID 6935692

Frequently Asked Questions

What is the IUPAC name of disodium;4-[(E)-3-phenylprop-2-enoyl]naphthalene-1,8-dicarboxylate?
The IUPAC name of disodium;4-[(E)-3-phenylprop-2-enoyl]naphthalene-1,8-dicarboxylate (CID 20685189) is disodium;4-[(E)-3-phenylprop-2-enoyl]naphthalene-1,8-dicarboxylate.
What is the SMILES notation for disodium;4-[(E)-3-phenylprop-2-enoyl]naphthalene-1,8-dicarboxylate?
The canonical SMILES for disodium;4-[(E)-3-phenylprop-2-enoyl]naphthalene-1,8-dicarboxylate is O=C(/C=C/c1ccccc1)c1ccc(C(=O)[O-])c2c(C(=O)[O-])cccc12.[Na+].[Na+].
What is the InChIKey of disodium;4-[(E)-3-phenylprop-2-enoyl]naphthalene-1,8-dicarboxylate?
The InChIKey is BCPUYOXOEVBECQ-ANOGCNOSSA-L. The full InChI is InChI=1S/C21H14O5.2Na/c22-18(12-9-13-5-2-1-3-6-13)14-10-11-17(21(25)26)19-15(14)7-4-8-16(19)20(23)24;;/h1-12H,(H,23,24)(H,25,26);;/q;2*+1/p-2/b12-9+;;.
What are the key properties of disodium;4-[(E)-3-phenylprop-2-enoyl]naphthalene-1,8-dicarboxylate?
disodium;4-[(E)-3-phenylprop-2-enoyl]naphthalene-1,8-dicarboxylate has a molecular weight of 390.30 g/mol, XLogP of -4.53, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;4-[(E)-3-phenylprop-2-enoyl]naphthalene-1,8-dicarboxylate is sourced from PubChem (CID 20685189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).