(E)-3-(8-chloronaphthalen-1-yl)prop-2-enoic acid

C13H9ClO2 — CID 102056789

IUPAC(E)-3-(8-chloronaphthalen-1-yl)prop-2-enoic acid
SMILESO=C(O)/C=C/c1cccc2cccc(Cl)c12
InChIInChI=1S/C13H9ClO2/c14-11-6-2-5-9-3-1-4-10(13(9)11)7-8-12(15)16/h1-8H,(H,15,16)/b8-7+
InChIKeyIZLVEFCJKDLXLE-BQYQJAHWSA-N
MW232.67 g/mol
LogP3.59
Rot. Bonds2

About (E)-3-(8-chloronaphthalen-1-yl)prop-2-enoic acid

(E)-3-(8-chloronaphthalen-1-yl)prop-2-enoic acid (PubChem CID 102056789) has the molecular formula C13H9ClO2 and a molecular weight of 232.67 g/mol. Its IUPAC name is (E)-3-(8-chloronaphthalen-1-yl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(8-chloronaphthalen-1-yl)prop-2-enoic acid
PubChem CID102056789
Molecular FormulaC13H9ClO2
Molecular Weight232.67 g/mol
Exact Mass232.03
IUPAC Name(E)-3-(8-chloronaphthalen-1-yl)prop-2-enoic acid
SMILESO=C(O)/C=C/c1cccc2cccc(Cl)c12
InChIInChI=1S/C13H9ClO2/c14-11-6-2-5-9-3-1-4-10(13(9)11)7-8-12(15)16/h1-8H,(H,15,16)/b8-7+
InChIKeyIZLVEFCJKDLXLE-BQYQJAHWSA-N
XLogP3.59
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.67
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(Z)-3-(2,3-dichlorophenyl)prop-2-enoic acid
CID 2412390
(E)-3-(2-chlorophenyl)prop-2-enoic acid
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(E)-3-(3-chloro-2-nitrophenyl)prop-2-enoic acid
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(E)-3-[3-chloro-2-(1-phenylethoxy)phenyl]prop-2-enoic acid
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(E)-3-[2-chloro-3-(2,4,5-trichlorophenyl)phenyl]prop-2-enoic acid
CID 118803820
3-[2-[2-(2-chlorophenoxy)ethoxy]phenyl]prop-2-enoic acid
CID 20987887
(E)-3-(1-benzothiophen-7-yl)prop-2-enoic acid
CID 81148167
(Z)-3-(2-hydroxyphenyl)prop-2-enoic acid
CID 5280841
(E)-3-(2-butan-2-yloxy-3-chlorophenyl)prop-2-enoic acid
CID 112614322
(E)-3-[3-chloro-2-[4-(trifluoromethyl)phenyl]phenyl]prop-2-enoic acid
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(E)-3-(8-chloro-2-methylquinolin-4-yl)prop-2-enoic acid
CID 82448940

Frequently Asked Questions

What is the IUPAC name of (E)-3-(8-chloronaphthalen-1-yl)prop-2-enoic acid?
The IUPAC name of (E)-3-(8-chloronaphthalen-1-yl)prop-2-enoic acid (CID 102056789) is (E)-3-(8-chloronaphthalen-1-yl)prop-2-enoic acid.
What is the SMILES notation for (E)-3-(8-chloronaphthalen-1-yl)prop-2-enoic acid?
The canonical SMILES for (E)-3-(8-chloronaphthalen-1-yl)prop-2-enoic acid is O=C(O)/C=C/c1cccc2cccc(Cl)c12.
What is the InChIKey of (E)-3-(8-chloronaphthalen-1-yl)prop-2-enoic acid?
The InChIKey is IZLVEFCJKDLXLE-BQYQJAHWSA-N. The full InChI is InChI=1S/C13H9ClO2/c14-11-6-2-5-9-3-1-4-10(13(9)11)7-8-12(15)16/h1-8H,(H,15,16)/b8-7+.
What are the key properties of (E)-3-(8-chloronaphthalen-1-yl)prop-2-enoic acid?
(E)-3-(8-chloronaphthalen-1-yl)prop-2-enoic acid has a molecular weight of 232.67 g/mol, XLogP of 3.59, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(8-chloronaphthalen-1-yl)prop-2-enoic acid is sourced from PubChem (CID 102056789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).