(4-chloro-2-methylphenyl) (E)-4-(dimethylamino)-4-oxobut-2-enoate

C13H14ClNO3 — CID 91712784

IUPAC(4-chloro-2-methylphenyl) (E)-4-(dimethylamino)-4-oxobut-2-enoate
SMILESCc1cc(Cl)ccc1OC(=O)/C=C/C(=O)N(C)C
InChIInChI=1S/C13H14ClNO3/c1-9-8-10(14)4-5-11(9)18-13(17)7-6-12(16)15(2)3/h4-8H,1-3H3/b7-6+
InChIKeyBIPQMIJWOURBFE-VOTSOKGWSA-N
MW267.71 g/mol
LogP2.20
Rot. Bonds3

About (4-chloro-2-methylphenyl) (E)-4-(dimethylamino)-4-oxobut-2-enoate

(4-chloro-2-methylphenyl) (E)-4-(dimethylamino)-4-oxobut-2-enoate (PubChem CID 91712784) has the molecular formula C13H14ClNO3 and a molecular weight of 267.71 g/mol. Its IUPAC name is (4-chloro-2-methylphenyl) (E)-4-(dimethylamino)-4-oxobut-2-enoate.

Molecular Properties

Compound Name(4-chloro-2-methylphenyl) (E)-4-(dimethylamino)-4-oxobut-2-enoate
PubChem CID91712784
Molecular FormulaC13H14ClNO3
Molecular Weight267.71 g/mol
Exact Mass267.07
IUPAC Name(4-chloro-2-methylphenyl) (E)-4-(dimethylamino)-4-oxobut-2-enoate
SMILESCc1cc(Cl)ccc1OC(=O)/C=C/C(=O)N(C)C
InChIInChI=1S/C13H14ClNO3/c1-9-8-10(14)4-5-11(9)18-13(17)7-6-12(16)15(2)3/h4-8H,1-3H3/b7-6+
InChIKeyBIPQMIJWOURBFE-VOTSOKGWSA-N
XLogP2.20
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.71
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-chloro-2-methylphenyl) (E)-4-(dimethylamino)-4-oxobut-2-enoate?
The IUPAC name of (4-chloro-2-methylphenyl) (E)-4-(dimethylamino)-4-oxobut-2-enoate (CID 91712784) is (4-chloro-2-methylphenyl) (E)-4-(dimethylamino)-4-oxobut-2-enoate.
What is the SMILES notation for (4-chloro-2-methylphenyl) (E)-4-(dimethylamino)-4-oxobut-2-enoate?
The canonical SMILES for (4-chloro-2-methylphenyl) (E)-4-(dimethylamino)-4-oxobut-2-enoate is Cc1cc(Cl)ccc1OC(=O)/C=C/C(=O)N(C)C.
What is the InChIKey of (4-chloro-2-methylphenyl) (E)-4-(dimethylamino)-4-oxobut-2-enoate?
The InChIKey is BIPQMIJWOURBFE-VOTSOKGWSA-N. The full InChI is InChI=1S/C13H14ClNO3/c1-9-8-10(14)4-5-11(9)18-13(17)7-6-12(16)15(2)3/h4-8H,1-3H3/b7-6+.
What are the key properties of (4-chloro-2-methylphenyl) (E)-4-(dimethylamino)-4-oxobut-2-enoate?
(4-chloro-2-methylphenyl) (E)-4-(dimethylamino)-4-oxobut-2-enoate has a molecular weight of 267.71 g/mol, XLogP of 2.20, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-2-methylphenyl) (E)-4-(dimethylamino)-4-oxobut-2-enoate is sourced from PubChem (CID 91712784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).