(E)-3-(5-chloro-2-propan-2-yloxyphenyl)prop-2-enoyl chloride

C12H12Cl2O2 — CID 102538031

IUPAC(E)-3-(5-chloro-2-propan-2-yloxyphenyl)prop-2-enoyl chloride
SMILESCC(C)Oc1ccc(Cl)cc1/C=C/C(=O)Cl
InChIInChI=1S/C12H12Cl2O2/c1-8(2)16-11-5-4-10(13)7-9(11)3-6-12(14)15/h3-8H,1-2H3/b6-3+
InChIKeyARVRNUZNGDPAIZ-ZZXKWVIFSA-N
MW259.13 g/mol
LogP3.91
Rot. Bonds4

About (E)-3-(5-chloro-2-propan-2-yloxyphenyl)prop-2-enoyl chloride

(E)-3-(5-chloro-2-propan-2-yloxyphenyl)prop-2-enoyl chloride (PubChem CID 102538031) has the molecular formula C12H12Cl2O2 and a molecular weight of 259.13 g/mol. Its IUPAC name is (E)-3-(5-chloro-2-propan-2-yloxyphenyl)prop-2-enoyl chloride.

Molecular Properties

Compound Name(E)-3-(5-chloro-2-propan-2-yloxyphenyl)prop-2-enoyl chloride
PubChem CID102538031
Molecular FormulaC12H12Cl2O2
Molecular Weight259.13 g/mol
Exact Mass258.02
IUPAC Name(E)-3-(5-chloro-2-propan-2-yloxyphenyl)prop-2-enoyl chloride
SMILESCC(C)Oc1ccc(Cl)cc1/C=C/C(=O)Cl
InChIInChI=1S/C12H12Cl2O2/c1-8(2)16-11-5-4-10(13)7-9(11)3-6-12(14)15/h3-8H,1-2H3/b6-3+
InChIKeyARVRNUZNGDPAIZ-ZZXKWVIFSA-N
XLogP3.91
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.13
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(5-chloro-2-methoxyphenyl)prop-2-enoyl chloride
CID 19317726
(E)-3-(5-chloro-2-ethoxyphenyl)prop-2-enoyl chloride
CID 82041781
(2S)-2-[4-chloro-2-[(E)-2-fluoroethenyl]phenoxy]propanoic acid
CID 138687037
(Z)-3-(5-chloro-2-propan-2-yloxyphenyl)-2-(4-hydroxyphenyl)prop-2-enoic acid
CID 83953971
1,4-dichloro-2-propan-2-yloxybenzene
CID 20527968
(E)-3-[2,5-di(propan-2-yloxy)phenyl]-1-[2,3,6-tri(propan-2-yloxy)phenyl]prop-2-en-1-one
CID 70017849
2-(4-chloro-2-formylphenoxy)-N,N-dimethylpropanamide
CID 43141838
3-[5-chloro-2-[2-(3-methylbutoxy)ethoxy]phenyl]prop-2-enoic acid
CID 76905044
5-[(5-chloro-2-propan-2-yloxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 57374075
3-(5-chloro-2-methoxyphenyl)-N-ethylprop-2-enamide
CID 75268042
methyl 4-(5-chloro-2-propan-2-yloxyphenyl)-4-oxobutanoate
CID 82550072
3-[5-chloro-2-(trifluoromethoxy)phenyl]prop-2-enoic acid
CID 57367860

Frequently Asked Questions

What is the IUPAC name of (E)-3-(5-chloro-2-propan-2-yloxyphenyl)prop-2-enoyl chloride?
The IUPAC name of (E)-3-(5-chloro-2-propan-2-yloxyphenyl)prop-2-enoyl chloride (CID 102538031) is (E)-3-(5-chloro-2-propan-2-yloxyphenyl)prop-2-enoyl chloride.
What is the SMILES notation for (E)-3-(5-chloro-2-propan-2-yloxyphenyl)prop-2-enoyl chloride?
The canonical SMILES for (E)-3-(5-chloro-2-propan-2-yloxyphenyl)prop-2-enoyl chloride is CC(C)Oc1ccc(Cl)cc1/C=C/C(=O)Cl.
What is the InChIKey of (E)-3-(5-chloro-2-propan-2-yloxyphenyl)prop-2-enoyl chloride?
The InChIKey is ARVRNUZNGDPAIZ-ZZXKWVIFSA-N. The full InChI is InChI=1S/C12H12Cl2O2/c1-8(2)16-11-5-4-10(13)7-9(11)3-6-12(14)15/h3-8H,1-2H3/b6-3+.
What are the key properties of (E)-3-(5-chloro-2-propan-2-yloxyphenyl)prop-2-enoyl chloride?
(E)-3-(5-chloro-2-propan-2-yloxyphenyl)prop-2-enoyl chloride has a molecular weight of 259.13 g/mol, XLogP of 3.91, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(5-chloro-2-propan-2-yloxyphenyl)prop-2-enoyl chloride is sourced from PubChem (CID 102538031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).