4-[(E)-3-phenylprop-2-enoyl]naphthalene-1,8-dicarboxylic acid

C21H14O5 — CID 11359948

IUPAC4-[(E)-3-phenylprop-2-enoyl]naphthalene-1,8-dicarboxylic acid
SMILESO=C(/C=C/c1ccccc1)c1ccc(C(=O)O)c2c(C(=O)O)cccc12
InChIInChI=1S/C21H14O5/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)/b12-9+
InChIKeyUKAIYFXGXNKQPY-FMIVXFBMSA-N
MW346.34 g/mol
LogP4.13
Rot. Bonds5

About 4-[(E)-3-phenylprop-2-enoyl]naphthalene-1,8-dicarboxylic acid

4-[(E)-3-phenylprop-2-enoyl]naphthalene-1,8-dicarboxylic acid (PubChem CID 11359948) has the molecular formula C21H14O5 and a molecular weight of 346.34 g/mol. Its IUPAC name is 4-[(E)-3-phenylprop-2-enoyl]naphthalene-1,8-dicarboxylic acid.

Molecular Properties

Compound Name4-[(E)-3-phenylprop-2-enoyl]naphthalene-1,8-dicarboxylic acid
PubChem CID11359948
Molecular FormulaC21H14O5
Molecular Weight346.34 g/mol
Exact Mass346.08
IUPAC Name4-[(E)-3-phenylprop-2-enoyl]naphthalene-1,8-dicarboxylic acid
SMILESO=C(/C=C/c1ccccc1)c1ccc(C(=O)O)c2c(C(=O)O)cccc12
InChIInChI=1S/C21H14O5/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)/b12-9+
InChIKeyUKAIYFXGXNKQPY-FMIVXFBMSA-N
XLogP4.13
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.34
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(3-phenylprop-2-enoyl)naphthalene-1-carboxylic acid
CID 70207100
disodium;4-[(E)-3-phenylprop-2-enoyl]naphthalene-1,8-dicarboxylate
CID 20685189
4-[(Z)-but-2-enoyl]naphthalene-1,8-dicarboxylic acid
CID 59967817
1-[2,3-bis(3-phenylprop-2-enoyl)phenyl]-3-phenylprop-2-en-1-one
CID 142713013
2-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]benzoic acid
CID 127260328
(E)-3-phenyl-1-[10-[(E)-3-phenylprop-2-enoyl]anthracen-9-yl]prop-2-en-1-one
CID 6221715
1-(2-chloro-3-pyridinyl)-3-phenylprop-2-en-1-one
CID 141150600
(E)-3-phenyl-1-[4-[(E)-3-phenylprop-2-enoyl]phenyl]prop-2-en-1-one
CID 5369391
4-[(E)-3-(2-hydroxyphenyl)-3-oxoprop-1-enyl]benzoic acid
CID 5272792
methyl 2-[(E)-3-phenylprop-2-enoyl]benzoate
CID 10333131
3-[(E)-3-(2-hydroxyphenyl)-3-oxoprop-1-enyl]benzoic acid
CID 11043762
(E)-1-(2-chlorophenyl)-3-[4-[(E)-3-(2-chlorophenyl)-3-oxoprop-1-enyl]phenyl]prop-2-en-1-one
CID 155677993

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-3-phenylprop-2-enoyl]naphthalene-1,8-dicarboxylic acid?
The IUPAC name of 4-[(E)-3-phenylprop-2-enoyl]naphthalene-1,8-dicarboxylic acid (CID 11359948) is 4-[(E)-3-phenylprop-2-enoyl]naphthalene-1,8-dicarboxylic acid.
What is the SMILES notation for 4-[(E)-3-phenylprop-2-enoyl]naphthalene-1,8-dicarboxylic acid?
The canonical SMILES for 4-[(E)-3-phenylprop-2-enoyl]naphthalene-1,8-dicarboxylic acid is O=C(/C=C/c1ccccc1)c1ccc(C(=O)O)c2c(C(=O)O)cccc12.
What is the InChIKey of 4-[(E)-3-phenylprop-2-enoyl]naphthalene-1,8-dicarboxylic acid?
The InChIKey is UKAIYFXGXNKQPY-FMIVXFBMSA-N. The full InChI is InChI=1S/C21H14O5/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)/b12-9+.
What are the key properties of 4-[(E)-3-phenylprop-2-enoyl]naphthalene-1,8-dicarboxylic acid?
4-[(E)-3-phenylprop-2-enoyl]naphthalene-1,8-dicarboxylic acid has a molecular weight of 346.34 g/mol, XLogP of 4.13, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-3-phenylprop-2-enoyl]naphthalene-1,8-dicarboxylic acid is sourced from PubChem (CID 11359948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).