(E)-3-(3,5-dichlorophenyl)prop-2-enoic acid

C9H6Cl2O2 — CID 6442148

IUPAC(E)-3-(3,5-dichlorophenyl)prop-2-enoic acid
SMILESO=C(O)/C=C/c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C9H6Cl2O2/c10-7-3-6(1-2-9(12)13)4-8(11)5-7/h1-5H,(H,12,13)/b2-1+
InChIKeyHJKSYRZNDJQTJQ-OWOJBTEDSA-N
MW217.05 g/mol
LogP3.09
Rot. Bonds2

About (E)-3-(3,5-dichlorophenyl)prop-2-enoic acid

(E)-3-(3,5-dichlorophenyl)prop-2-enoic acid (PubChem CID 6442148) has the molecular formula C9H6Cl2O2 and a molecular weight of 217.05 g/mol. Its IUPAC name is (E)-3-(3,5-dichlorophenyl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(3,5-dichlorophenyl)prop-2-enoic acid
PubChem CID6442148
Molecular FormulaC9H6Cl2O2
Molecular Weight217.05 g/mol
Exact Mass215.97
IUPAC Name(E)-3-(3,5-dichlorophenyl)prop-2-enoic acid
SMILESO=C(O)/C=C/c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C9H6Cl2O2/c10-7-3-6(1-2-9(12)13)4-8(11)5-7/h1-5H,(H,12,13)/b2-1+
InChIKeyHJKSYRZNDJQTJQ-OWOJBTEDSA-N
XLogP3.09
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.05
LogP ≤ 53.09
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

(E)-3-(3-chloro-5-iodophenyl)prop-2-enoic acid
CID 131238193
3-(2-carboxyethenyl)-5-chlorobenzoic acid
CID 169460616
3-(3-bromo-5-chlorophenyl)prop-2-enoic acid
CID 53401688
(1E,4E)-1,5-bis(3,5-dichlorophenyl)penta-1,4-dien-3-one
CID 67600792
1,5-bis(3,5-dichlorophenyl)penta-1,4-dien-3-one
CID 67600794
(E)-4-(3,5-dichlorophenyl)-2-oxobut-3-enoic acid
CID 103200139
(E)-3-(3-chloro-5-nitrophenyl)prop-2-enoic acid
CID 21404179
(Z)-3-(3,5-dichlorophenyl)prop-2-enamide
CID 170876496
(E)-3-(4-chlorophenyl)prop-2-enoic acid;silver
CID 88781807
(E)-3-(3,5-dichloro-4-ethoxyphenyl)prop-2-enoic acid
CID 900851
5-[(E)-2-carboxyethenyl]benzene-1,3-dicarboxylic acid
CID 10466624
3-(3,4,5-trihydroxyphenyl)prop-2-enoic acid
CID 159175185

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3,5-dichlorophenyl)prop-2-enoic acid?
The IUPAC name of (E)-3-(3,5-dichlorophenyl)prop-2-enoic acid (CID 6442148) is (E)-3-(3,5-dichlorophenyl)prop-2-enoic acid.
What is the SMILES notation for (E)-3-(3,5-dichlorophenyl)prop-2-enoic acid?
The canonical SMILES for (E)-3-(3,5-dichlorophenyl)prop-2-enoic acid is O=C(O)/C=C/c1cc(Cl)cc(Cl)c1.
What is the InChIKey of (E)-3-(3,5-dichlorophenyl)prop-2-enoic acid?
The InChIKey is HJKSYRZNDJQTJQ-OWOJBTEDSA-N. The full InChI is InChI=1S/C9H6Cl2O2/c10-7-3-6(1-2-9(12)13)4-8(11)5-7/h1-5H,(H,12,13)/b2-1+.
What are the key properties of (E)-3-(3,5-dichlorophenyl)prop-2-enoic acid?
(E)-3-(3,5-dichlorophenyl)prop-2-enoic acid has a molecular weight of 217.05 g/mol, XLogP of 3.09, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3,5-dichlorophenyl)prop-2-enoic acid is sourced from PubChem (CID 6442148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).