4-(4-chlorophenyl)but-2-enyl formate

C11H11ClO2 — CID 91308885

IUPAC4-(4-chlorophenyl)but-2-enyl formate
SMILESO=COCC=CCc1ccc(Cl)cc1
InChIInChI=1S/C11H11ClO2/c12-11-6-4-10(5-7-11)3-1-2-8-14-9-13/h1-2,4-7,9H,3,8H2
InChIKeySMSKVXXJRIPGQD-UHFFFAOYSA-N
MW210.66 g/mol
LogP2.61
Rot. Bonds5

About 4-(4-chlorophenyl)but-2-enyl formate

4-(4-chlorophenyl)but-2-enyl formate (PubChem CID 91308885) has the molecular formula C11H11ClO2 and a molecular weight of 210.66 g/mol. Its IUPAC name is 4-(4-chlorophenyl)but-2-enyl formate.

Molecular Properties

Compound Name4-(4-chlorophenyl)but-2-enyl formate
PubChem CID91308885
Molecular FormulaC11H11ClO2
Molecular Weight210.66 g/mol
Exact Mass210.04
IUPAC Name4-(4-chlorophenyl)but-2-enyl formate
SMILESO=COCC=CCc1ccc(Cl)cc1
InChIInChI=1S/C11H11ClO2/c12-11-6-4-10(5-7-11)3-1-2-8-14-9-13/h1-2,4-7,9H,3,8H2
InChIKeySMSKVXXJRIPGQD-UHFFFAOYSA-N
XLogP2.61
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.66
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

5-(4-chlorophenyl)pent-3-enyl formate
CID 91804697
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CID 90984079
(E)-4-(4-chlorophenyl)but-2-en-1-amine
CID 105439819
3-(2,4-dichlorophenyl)prop-2-enyl formate
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4-[4-(4-chlorophenoxy)phenyl]-N,N-dimethylbut-2-en-1-amine
CID 70586336
[(E)-3-chloroprop-2-enyl] formate
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1-chloro-4-[(E)-3-(4-methylphenyl)prop-1-enyl]benzene
CID 25149973
1-chloro-4-[(E)-3-(4-methylphenyl)prop-2-enyl]benzene
CID 11379525
3-(4-chlorophenyl)propanal;dihydrochloride
CID 141114380
6-(4-chlorophenyl)hex-5-enyl formate
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1,4-dichlorobenzene;formyl chloride
CID 174264230
7-(4-chlorophenyl)hept-4-enal
CID 91303083

Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)but-2-enyl formate?
The IUPAC name of 4-(4-chlorophenyl)but-2-enyl formate (CID 91308885) is 4-(4-chlorophenyl)but-2-enyl formate.
What is the SMILES notation for 4-(4-chlorophenyl)but-2-enyl formate?
The canonical SMILES for 4-(4-chlorophenyl)but-2-enyl formate is O=COCC=CCc1ccc(Cl)cc1.
What is the InChIKey of 4-(4-chlorophenyl)but-2-enyl formate?
The InChIKey is SMSKVXXJRIPGQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClO2/c12-11-6-4-10(5-7-11)3-1-2-8-14-9-13/h1-2,4-7,9H,3,8H2.
What are the key properties of 4-(4-chlorophenyl)but-2-enyl formate?
4-(4-chlorophenyl)but-2-enyl formate has a molecular weight of 210.66 g/mol, XLogP of 2.61, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)but-2-enyl formate is sourced from PubChem (CID 91308885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).