2-[8-(1-carboxyethenyl)naphthalen-2-yl]prop-2-enoic acid

C16H12O4 — CID 54252179

IUPAC2-[8-(1-carboxyethenyl)naphthalen-2-yl]prop-2-enoic acid
SMILESC=C(C(=O)O)c1ccc2cccc(C(=C)C(=O)O)c2c1
InChIInChI=1S/C16H12O4/c1-9(15(17)18)12-7-6-11-4-3-5-13(14(11)8-12)10(2)16(19)20/h3-8H,1-2H2,(H,17,18)(H,19,20)
InChIKeyQXNPYRQVCKRAES-UHFFFAOYSA-N
MW268.27 g/mol
LogP3.04
Rot. Bonds4

About 2-[8-(1-carboxyethenyl)naphthalen-2-yl]prop-2-enoic acid

2-[8-(1-carboxyethenyl)naphthalen-2-yl]prop-2-enoic acid (PubChem CID 54252179) has the molecular formula C16H12O4 and a molecular weight of 268.27 g/mol. Its IUPAC name is 2-[8-(1-carboxyethenyl)naphthalen-2-yl]prop-2-enoic acid.

Molecular Properties

Compound Name2-[8-(1-carboxyethenyl)naphthalen-2-yl]prop-2-enoic acid
PubChem CID54252179
Molecular FormulaC16H12O4
Molecular Weight268.27 g/mol
Exact Mass268.07
IUPAC Name2-[8-(1-carboxyethenyl)naphthalen-2-yl]prop-2-enoic acid
SMILESC=C(C(=O)O)c1ccc2cccc(C(=C)C(=O)O)c2c1
InChIInChI=1S/C16H12O4/c1-9(15(17)18)12-7-6-11-4-3-5-13(14(11)8-12)10(2)16(19)20/h3-8H,1-2H2,(H,17,18)(H,19,20)
InChIKeyQXNPYRQVCKRAES-UHFFFAOYSA-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

ethyl 2-naphthalen-1-ylprop-2-enoate;2-naphthalen-1-ylprop-2-enoic acid
CID 162045658
2-[2-[2-(1-carboxyethenyl)phenyl]phenyl]prop-2-enoic acid
CID 91538841
2-(2-benzoylphenyl)prop-2-enoic acid
CID 69164907
8-aminonaphthalene-2-carboxylic acid
CID 13440887
CID 159091938
CID 159091938
2-(3-methoxycarbonylphenyl)prop-2-enoic acid
CID 57302552
8-ethylnaphthalene-2-carboxylic acid
CID 151555828
7-[(3-methyl-1-phenylbutyl)carbamoyl]naphthalene-1-carboxylic acid
CID 23017167
ethane;2-phenylprop-2-enoic acid
CID 142472843
2-(1-benzofuran-5-yl)prop-2-enoic acid
CID 23452675
7-borononaphthalene-1-carboxylic acid
CID 71291408
7-tert-butylnaphthalene-1-carboxylic acid
CID 130352675

Frequently Asked Questions

What is the IUPAC name of 2-[8-(1-carboxyethenyl)naphthalen-2-yl]prop-2-enoic acid?
The IUPAC name of 2-[8-(1-carboxyethenyl)naphthalen-2-yl]prop-2-enoic acid (CID 54252179) is 2-[8-(1-carboxyethenyl)naphthalen-2-yl]prop-2-enoic acid.
What is the SMILES notation for 2-[8-(1-carboxyethenyl)naphthalen-2-yl]prop-2-enoic acid?
The canonical SMILES for 2-[8-(1-carboxyethenyl)naphthalen-2-yl]prop-2-enoic acid is C=C(C(=O)O)c1ccc2cccc(C(=C)C(=O)O)c2c1.
What is the InChIKey of 2-[8-(1-carboxyethenyl)naphthalen-2-yl]prop-2-enoic acid?
The InChIKey is QXNPYRQVCKRAES-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12O4/c1-9(15(17)18)12-7-6-11-4-3-5-13(14(11)8-12)10(2)16(19)20/h3-8H,1-2H2,(H,17,18)(H,19,20).
What are the key properties of 2-[8-(1-carboxyethenyl)naphthalen-2-yl]prop-2-enoic acid?
2-[8-(1-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 2-[8-(1-carboxyethenyl)naphthalen-2-yl]prop-2-enoic acid is sourced from PubChem (CID 54252179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).