(3,4-dichlorophenyl) (E)-but-2-enoate

C10H8Cl2O2 — CID 12664415

IUPAC(3,4-dichlorophenyl) (E)-but-2-enoate
SMILESC/C=C/C(=O)Oc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C10H8Cl2O2/c1-2-3-10(13)14-7-4-5-8(11)9(12)6-7/h2-6H,1H3/b3-2+
InChIKeyQZMRKYUYUFMIEJ-NSCUHMNNSA-N
MW231.08 g/mol
LogP3.47
Rot. Bonds2

About (3,4-dichlorophenyl) (E)-but-2-enoate

(3,4-dichlorophenyl) (E)-but-2-enoate (PubChem CID 12664415) has the molecular formula C10H8Cl2O2 and a molecular weight of 231.08 g/mol. Its IUPAC name is (3,4-dichlorophenyl) (E)-but-2-enoate.

Molecular Properties

Compound Name(3,4-dichlorophenyl) (E)-but-2-enoate
PubChem CID12664415
Molecular FormulaC10H8Cl2O2
Molecular Weight231.08 g/mol
Exact Mass229.99
IUPAC Name(3,4-dichlorophenyl) (E)-but-2-enoate
SMILESC/C=C/C(=O)Oc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C10H8Cl2O2/c1-2-3-10(13)14-7-4-5-8(11)9(12)6-7/h2-6H,1H3/b3-2+
InChIKeyQZMRKYUYUFMIEJ-NSCUHMNNSA-N
XLogP3.47
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.08
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3,4-dichlorophenyl) 3-methylbut-2-enoate
CID 532360
4-O-(3,4-dichlorophenyl) 1-O-propyl (E)-but-2-enedioate
CID 91717008
(3,4-dichlorophenyl) (E)-3-(3-chlorophenyl)prop-2-enoate
CID 7959568
[4-[4-[(E)-but-2-enoyl]oxybenzoyl]phenyl] (E)-but-2-enoate
CID 6263942
(3,4-dichlorophenyl) 2-chloroacetate
CID 532462
(3,4-dichlorophenyl) 2-amino-2-methylpropanoate
CID 90947932
4-but-2-enoyloxybenzenesulfonic acid
CID 56635705
(3,4-difluorophenyl) 4-[(E)-but-2-enoyl]oxybenzoate
CID 18993852
(3-chloro-4-methylphenyl) (E)-3-phenylprop-2-enoate
CID 23010742
[4-chloro-3-(trifluoromethyl)phenyl] 4-oxopent-2-enoate
CID 123755689
[3-[(E)-but-2-enoyl]oxy-6-oxobenzo[c]chromen-8-yl] (E)-but-2-enoate
CID 169238748
(3,4-dichlorophenyl) N-(cyanomethyl)carbamate
CID 116819787

Frequently Asked Questions

What is the IUPAC name of (3,4-dichlorophenyl) (E)-but-2-enoate?
The IUPAC name of (3,4-dichlorophenyl) (E)-but-2-enoate (CID 12664415) is (3,4-dichlorophenyl) (E)-but-2-enoate.
What is the SMILES notation for (3,4-dichlorophenyl) (E)-but-2-enoate?
The canonical SMILES for (3,4-dichlorophenyl) (E)-but-2-enoate is C/C=C/C(=O)Oc1ccc(Cl)c(Cl)c1.
What is the InChIKey of (3,4-dichlorophenyl) (E)-but-2-enoate?
The InChIKey is QZMRKYUYUFMIEJ-NSCUHMNNSA-N. The full InChI is InChI=1S/C10H8Cl2O2/c1-2-3-10(13)14-7-4-5-8(11)9(12)6-7/h2-6H,1H3/b3-2+.
What are the key properties of (3,4-dichlorophenyl) (E)-but-2-enoate?
(3,4-dichlorophenyl) (E)-but-2-enoate has a molecular weight of 231.08 g/mol, XLogP of 3.47, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dichlorophenyl) (E)-but-2-enoate is sourced from PubChem (CID 12664415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).