(E)-3-[3-[(E)-3-chloroprop-2-enoxy]phenyl]prop-2-enoic acid

C12H11ClO3 — CID 29018429

IUPAC(E)-3-[3-[(E)-3-chloroprop-2-enoxy]phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1cccc(OC/C=C/Cl)c1
InChIInChI=1S/C12H11ClO3/c13-7-2-8-16-11-4-1-3-10(9-11)5-6-12(14)15/h1-7,9H,8H2,(H,14,15)/b6-5+,7-2+
InChIKeyOVDBDEXJVODEBU-XSWNDEFRSA-N
MW238.67 g/mol
LogP2.92
Rot. Bonds5

About (E)-3-[3-[(E)-3-chloroprop-2-enoxy]phenyl]prop-2-enoic acid

(E)-3-[3-[(E)-3-chloroprop-2-enoxy]phenyl]prop-2-enoic acid (PubChem CID 29018429) has the molecular formula C12H11ClO3 and a molecular weight of 238.67 g/mol. Its IUPAC name is (E)-3-[3-[(E)-3-chloroprop-2-enoxy]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-[(E)-3-chloroprop-2-enoxy]phenyl]prop-2-enoic acid
PubChem CID29018429
Molecular FormulaC12H11ClO3
Molecular Weight238.67 g/mol
Exact Mass238.04
IUPAC Name(E)-3-[3-[(E)-3-chloroprop-2-enoxy]phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1cccc(OC/C=C/Cl)c1
InChIInChI=1S/C12H11ClO3/c13-7-2-8-16-11-4-1-3-10(9-11)5-6-12(14)15/h1-7,9H,8H2,(H,14,15)/b6-5+,7-2+
InChIKeyOVDBDEXJVODEBU-XSWNDEFRSA-N
XLogP2.92
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.67
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(3-prop-2-enoxyphenyl)prop-2-enoic acid
CID 74580611
3-(3-butoxyphenyl)prop-2-enoic acid
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(E)-3-[3-(3,3-dimethylbutoxy)phenyl]prop-2-enoic acid
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(E)-3-[3-[(3-chlorophenyl)methoxy]phenyl]prop-2-enoic acid
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(Z)-3-[3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]prop-2-enoic acid
CID 97301415
3-(3-tridecoxyphenyl)prop-2-enoic acid
CID 139730309
3-(3-hexoxyphenyl)prop-2-enoic acid
CID 70242583
(E)-3-[4-[(E)-3-chloroprop-2-enoxy]-3-ethoxyphenyl]prop-2-enoic acid
CID 29018211
3-[3-[2-(4-chloro-3,5-dimethylphenoxy)ethoxy]phenyl]prop-2-enoic acid
CID 22683970
(E)-3-[3-[(4-fluorophenyl)methoxy]phenyl]prop-2-enoic acid
CID 42201925

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-[(E)-3-chloroprop-2-enoxy]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3-[(E)-3-chloroprop-2-enoxy]phenyl]prop-2-enoic acid (CID 29018429) is (E)-3-[3-[(E)-3-chloroprop-2-enoxy]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-[(E)-3-chloroprop-2-enoxy]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3-[(E)-3-chloroprop-2-enoxy]phenyl]prop-2-enoic acid is O=C(O)/C=C/c1cccc(OC/C=C/Cl)c1.
What is the InChIKey of (E)-3-[3-[(E)-3-chloroprop-2-enoxy]phenyl]prop-2-enoic acid?
The InChIKey is OVDBDEXJVODEBU-XSWNDEFRSA-N. The full InChI is InChI=1S/C12H11ClO3/c13-7-2-8-16-11-4-1-3-10(9-11)5-6-12(14)15/h1-7,9H,8H2,(H,14,15)/b6-5+,7-2+.
What are the key properties of (E)-3-[3-[(E)-3-chloroprop-2-enoxy]phenyl]prop-2-enoic acid?
(E)-3-[3-[(E)-3-chloroprop-2-enoxy]phenyl]prop-2-enoic acid has a molecular weight of 238.67 g/mol, XLogP of 2.92, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-[(E)-3-chloroprop-2-enoxy]phenyl]prop-2-enoic acid is sourced from PubChem (CID 29018429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).