(E)-3-[1-[(E)-2-carboxyethenyl]naphthalen-2-yl]prop-2-enoic acid

C16H12O4 — CID 67681158

IUPAC(E)-3-[1-[(E)-2-carboxyethenyl]naphthalen-2-yl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc2ccccc2c1/C=C/C(=O)O
InChIInChI=1S/C16H12O4/c17-15(18)9-7-12-6-5-11-3-1-2-4-13(11)14(12)8-10-16(19)20/h1-10H,(H,17,18)(H,19,20)/b9-7+,10-8+
InChIKeyDVHUBHLGRFOHDL-FIFLTTCUSA-N
MW268.27 g/mol
LogP3.04
Rot. Bonds4

About (E)-3-[1-[(E)-2-carboxyethenyl]naphthalen-2-yl]prop-2-enoic acid

(E)-3-[1-[(E)-2-carboxyethenyl]naphthalen-2-yl]prop-2-enoic acid (PubChem CID 67681158) has the molecular formula C16H12O4 and a molecular weight of 268.27 g/mol. Its IUPAC name is (E)-3-[1-[(E)-2-carboxyethenyl]naphthalen-2-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[1-[(E)-2-carboxyethenyl]naphthalen-2-yl]prop-2-enoic acid
PubChem CID67681158
Molecular FormulaC16H12O4
Molecular Weight268.27 g/mol
Exact Mass268.07
IUPAC Name(E)-3-[1-[(E)-2-carboxyethenyl]naphthalen-2-yl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc2ccccc2c1/C=C/C(=O)O
InChIInChI=1S/C16H12O4/c17-15(18)9-7-12-6-5-11-3-1-2-4-13(11)14(12)8-10-16(19)20/h1-10H,(H,17,18)(H,19,20)/b9-7+,10-8+
InChIKeyDVHUBHLGRFOHDL-FIFLTTCUSA-N
XLogP3.04
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.27
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(4-formylnaphthalen-1-yl)prop-2-enoic acid
CID 59092286
2-[1-(2-carboxyethenyl)naphthalen-2-yl]oxypropanoic acid
CID 76914309
CID 67900431
CID 67900431
3-[2-(2-naphthalen-2-yloxyethoxy)naphthalen-1-yl]prop-2-enoic acid
CID 20993650
3-[2-(2-carboxyethenyl)-3-hydroxyphenyl]prop-2-enoic acid
CID 54408784
1,2-bis[(E)-prop-1-enyl]naphthalene
CID 19743380
(E)-3-(2-pentan-2-yloxynaphthalen-1-yl)prop-2-enoic acid
CID 107890419
4-[(E)-2-carboxyethenyl]naphthalene-2-carboxylic acid
CID 6447549
(E)-3-(2-ethylphenyl)prop-2-enoic acid
CID 6198622
(E)-3-(2-methylacridin-9-yl)prop-2-enoic acid
CID 170872205
(E)-3-(2-methoxynaphthalen-1-yl)-1-phenylprop-2-en-1-one
CID 5351689
3-[2-(bromomethyl)phenyl]prop-2-enoic acid
CID 54011364

Frequently Asked Questions

What is the IUPAC name of (E)-3-[1-[(E)-2-carboxyethenyl]naphthalen-2-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[1-[(E)-2-carboxyethenyl]naphthalen-2-yl]prop-2-enoic acid (CID 67681158) is (E)-3-[1-[(E)-2-carboxyethenyl]naphthalen-2-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[1-[(E)-2-carboxyethenyl]naphthalen-2-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[1-[(E)-2-carboxyethenyl]naphthalen-2-yl]prop-2-enoic acid is O=C(O)/C=C/c1ccc2ccccc2c1/C=C/C(=O)O.
What is the InChIKey of (E)-3-[1-[(E)-2-carboxyethenyl]naphthalen-2-yl]prop-2-enoic acid?
The InChIKey is DVHUBHLGRFOHDL-FIFLTTCUSA-N. The full InChI is InChI=1S/C16H12O4/c17-15(18)9-7-12-6-5-11-3-1-2-4-13(11)14(12)8-10-16(19)20/h1-10H,(H,17,18)(H,19,20)/b9-7+,10-8+.
What are the key properties of (E)-3-[1-[(E)-2-carboxyethenyl]naphthalen-2-yl]prop-2-enoic acid?
(E)-3-[1-[(E)-2-carboxyethenyl]naphthalen-2-yl]prop-2-enoic acid has a molecular weight of 268.27 g/mol, XLogP of 3.04, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[1-[(E)-2-carboxyethenyl]naphthalen-2-yl]prop-2-enoic acid is sourced from PubChem (CID 67681158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).