(E)-3-(4-formylnaphthalen-1-yl)prop-2-enoic acid

C14H10O3 — CID 59092286

IUPAC(E)-3-(4-formylnaphthalen-1-yl)prop-2-enoic acid
SMILESO=Cc1ccc(/C=C/C(=O)O)c2ccccc12
InChIInChI=1S/C14H10O3/c15-9-11-6-5-10(7-8-14(16)17)12-3-1-2-4-13(11)12/h1-9H,(H,16,17)/b8-7+
InChIKeySFXXCSQRXRSDEK-BQYQJAHWSA-N
MW226.23 g/mol
LogP2.75
Rot. Bonds3

About (E)-3-(4-formylnaphthalen-1-yl)prop-2-enoic acid

(E)-3-(4-formylnaphthalen-1-yl)prop-2-enoic acid (PubChem CID 59092286) has the molecular formula C14H10O3 and a molecular weight of 226.23 g/mol. Its IUPAC name is (E)-3-(4-formylnaphthalen-1-yl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(4-formylnaphthalen-1-yl)prop-2-enoic acid
PubChem CID59092286
Molecular FormulaC14H10O3
Molecular Weight226.23 g/mol
Exact Mass226.06
IUPAC Name(E)-3-(4-formylnaphthalen-1-yl)prop-2-enoic acid
SMILESO=Cc1ccc(/C=C/C(=O)O)c2ccccc12
InChIInChI=1S/C14H10O3/c15-9-11-6-5-10(7-8-14(16)17)12-3-1-2-4-13(11)12/h1-9H,(H,16,17)/b8-7+
InChIKeySFXXCSQRXRSDEK-BQYQJAHWSA-N
XLogP2.75
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.23
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[4-(dimethylamino)naphthalen-1-yl]prop-2-enoic acid
CID 91757089
(E)-3-(4-morpholin-4-ylnaphthalen-1-yl)prop-2-enoic acid
CID 122703391
(E)-3-[1-[(E)-2-carboxyethenyl]naphthalen-2-yl]prop-2-enoic acid
CID 67681158
3-(5-fluoro-2-formylphenyl)prop-2-enoic acid
CID 169460406
3-(4-fluoro-2-formylphenyl)prop-2-enoic acid
CID 169460407
3-(2-bromo-3-formylphenyl)prop-2-enoic acid
CID 169461159
(Z)-3-(2-hydroxyphenyl)prop-2-enoic acid
CID 5280841
3-(1-aminoisoquinolin-4-yl)prop-2-enoic acid
CID 169460902
3-(2-formyl-5-methylphenyl)prop-2-enoic acid
CID 169460428
(E)-3-(2-bromophenyl)prop-2-enoic acid
CID 688321
4-phenylnaphthalene-1-carbaldehyde
CID 15050889
4-acetylnaphthalene-1-carbaldehyde
CID 59092057

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-formylnaphthalen-1-yl)prop-2-enoic acid?
The IUPAC name of (E)-3-(4-formylnaphthalen-1-yl)prop-2-enoic acid (CID 59092286) is (E)-3-(4-formylnaphthalen-1-yl)prop-2-enoic acid.
What is the SMILES notation for (E)-3-(4-formylnaphthalen-1-yl)prop-2-enoic acid?
The canonical SMILES for (E)-3-(4-formylnaphthalen-1-yl)prop-2-enoic acid is O=Cc1ccc(/C=C/C(=O)O)c2ccccc12.
What is the InChIKey of (E)-3-(4-formylnaphthalen-1-yl)prop-2-enoic acid?
The InChIKey is SFXXCSQRXRSDEK-BQYQJAHWSA-N. The full InChI is InChI=1S/C14H10O3/c15-9-11-6-5-10(7-8-14(16)17)12-3-1-2-4-13(11)12/h1-9H,(H,16,17)/b8-7+.
What are the key properties of (E)-3-(4-formylnaphthalen-1-yl)prop-2-enoic acid?
(E)-3-(4-formylnaphthalen-1-yl)prop-2-enoic acid has a molecular weight of 226.23 g/mol, XLogP of 2.75, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-formylnaphthalen-1-yl)prop-2-enoic acid is sourced from PubChem (CID 59092286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).