phenyl 4,4-dichlorobut-2-enoate

C10H8Cl2O2 — CID 70163713

IUPACphenyl 4,4-dichlorobut-2-enoate
SMILESO=C(C=CC(Cl)Cl)Oc1ccccc1
InChIInChI=1S/C10H8Cl2O2/c11-9(12)6-7-10(13)14-8-4-2-1-3-5-8/h1-7,9H
InChIKeyIFUDHIQRCASSBT-UHFFFAOYSA-N
MW231.08 g/mol
LogP2.95
Rot. Bonds3

About phenyl 4,4-dichlorobut-2-enoate

phenyl 4,4-dichlorobut-2-enoate (PubChem CID 70163713) has the molecular formula C10H8Cl2O2 and a molecular weight of 231.08 g/mol. Its IUPAC name is phenyl 4,4-dichlorobut-2-enoate.

Molecular Properties

Compound Namephenyl 4,4-dichlorobut-2-enoate
PubChem CID70163713
Molecular FormulaC10H8Cl2O2
Molecular Weight231.08 g/mol
Exact Mass229.99
IUPAC Namephenyl 4,4-dichlorobut-2-enoate
SMILESO=C(C=CC(Cl)Cl)Oc1ccccc1
InChIInChI=1S/C10H8Cl2O2/c11-9(12)6-7-10(13)14-8-4-2-1-3-5-8/h1-7,9H
InChIKeyIFUDHIQRCASSBT-UHFFFAOYSA-N
XLogP2.95
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.08
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze phenyl 4,4-dichlorobut-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

phenyl 3-(3-oxo-3-phenoxyprop-1-enoxy)prop-2-enoate
CID 70225991
mercury;(Z)-4-oxo-4-phenoxybut-2-enoic acid
CID 67065285
phenyl (Z)-4-nitropent-2-enoate
CID 174729096
phenyl 3-[4-(3-oxo-3-phenoxyprop-1-enyl)phenyl]prop-2-enoate
CID 86184537
ethane;phenyl 3-phenylprop-2-enoate
CID 90878305
4-O-(1,3-dihydroxypropan-2-yl) 1-O-phenyl (E)-but-2-enedioate
CID 130411711
phenyl 2-bromo-2-chloroacetate
CID 174609883
(E,2Z)-2-ethylidene-5-oxo-5-phenoxypent-3-enoic acid
CID 174429213
(2R,3S)-2,3-bis(phenoxycarbonyl)butanedioic acid
CID 1268149
dibenzyl (Z)-but-2-enedioate;diphenyl (Z)-but-2-enedioate
CID 160774605
phenyl (E)-4-methoxybut-2-enoate
CID 174589073
phenyl 3-(azocan-1-yl)prop-2-enoate
CID 2751342

Frequently Asked Questions

What is the IUPAC name of phenyl 4,4-dichlorobut-2-enoate?
The IUPAC name of phenyl 4,4-dichlorobut-2-enoate (CID 70163713) is phenyl 4,4-dichlorobut-2-enoate.
What is the SMILES notation for phenyl 4,4-dichlorobut-2-enoate?
The canonical SMILES for phenyl 4,4-dichlorobut-2-enoate is O=C(C=CC(Cl)Cl)Oc1ccccc1.
What is the InChIKey of phenyl 4,4-dichlorobut-2-enoate?
The InChIKey is IFUDHIQRCASSBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8Cl2O2/c11-9(12)6-7-10(13)14-8-4-2-1-3-5-8/h1-7,9H.
What are the key properties of phenyl 4,4-dichlorobut-2-enoate?
phenyl 4,4-dichlorobut-2-enoate has a molecular weight of 231.08 g/mol, XLogP of 2.95, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 4,4-dichlorobut-2-enoate is sourced from PubChem (CID 70163713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).