(Z)-4-(3-chloro-4-hydroxy-5-methylphenyl)-3-methoxycarbonylbut-3-enoic acid

C13H13ClO5 — CID 68674188

IUPAC(Z)-4-(3-chloro-4-hydroxy-5-methylphenyl)-3-methoxycarbonylbut-3-enoic acid
SMILESCOC(=O)/C(=C\c1cc(C)c(O)c(Cl)c1)CC(=O)O
InChIInChI=1S/C13H13ClO5/c1-7-3-8(5-10(14)12(7)17)4-9(6-11(15)16)13(18)19-2/h3-5,17H,6H2,1-2H3,(H,15,16)/b9-4-
InChIKeyNDFWTDWRPJHIQH-WTKPLQERSA-N
MW284.70 g/mol
LogP2.39
Rot. Bonds4

About (Z)-4-(3-chloro-4-hydroxy-5-methylphenyl)-3-methoxycarbonylbut-3-enoic acid

(Z)-4-(3-chloro-4-hydroxy-5-methylphenyl)-3-methoxycarbonylbut-3-enoic acid (PubChem CID 68674188) has the molecular formula C13H13ClO5 and a molecular weight of 284.70 g/mol. Its IUPAC name is (Z)-4-(3-chloro-4-hydroxy-5-methylphenyl)-3-methoxycarbonylbut-3-enoic acid.

Molecular Properties

Compound Name(Z)-4-(3-chloro-4-hydroxy-5-methylphenyl)-3-methoxycarbonylbut-3-enoic acid
PubChem CID68674188
Molecular FormulaC13H13ClO5
Molecular Weight284.70 g/mol
Exact Mass284.05
IUPAC Name(Z)-4-(3-chloro-4-hydroxy-5-methylphenyl)-3-methoxycarbonylbut-3-enoic acid
SMILESCOC(=O)/C(=C\c1cc(C)c(O)c(Cl)c1)CC(=O)O
InChIInChI=1S/C13H13ClO5/c1-7-3-8(5-10(14)12(7)17)4-9(6-11(15)16)13(18)19-2/h3-5,17H,6H2,1-2H3,(H,15,16)/b9-4-
InChIKeyNDFWTDWRPJHIQH-WTKPLQERSA-N
XLogP2.39
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.70
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-4-(3-chloro-4-hydroxy-5-methylphenyl)-3-methoxycarbonylbut-3-enoic acid?
The IUPAC name of (Z)-4-(3-chloro-4-hydroxy-5-methylphenyl)-3-methoxycarbonylbut-3-enoic acid (CID 68674188) is (Z)-4-(3-chloro-4-hydroxy-5-methylphenyl)-3-methoxycarbonylbut-3-enoic acid.
What is the SMILES notation for (Z)-4-(3-chloro-4-hydroxy-5-methylphenyl)-3-methoxycarbonylbut-3-enoic acid?
The canonical SMILES for (Z)-4-(3-chloro-4-hydroxy-5-methylphenyl)-3-methoxycarbonylbut-3-enoic acid is COC(=O)/C(=C\c1cc(C)c(O)c(Cl)c1)CC(=O)O.
What is the InChIKey of (Z)-4-(3-chloro-4-hydroxy-5-methylphenyl)-3-methoxycarbonylbut-3-enoic acid?
The InChIKey is NDFWTDWRPJHIQH-WTKPLQERSA-N. The full InChI is InChI=1S/C13H13ClO5/c1-7-3-8(5-10(14)12(7)17)4-9(6-11(15)16)13(18)19-2/h3-5,17H,6H2,1-2H3,(H,15,16)/b9-4-.
What are the key properties of (Z)-4-(3-chloro-4-hydroxy-5-methylphenyl)-3-methoxycarbonylbut-3-enoic acid?
(Z)-4-(3-chloro-4-hydroxy-5-methylphenyl)-3-methoxycarbonylbut-3-enoic acid has a molecular weight of 284.70 g/mol, XLogP of 2.39, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-(3-chloro-4-hydroxy-5-methylphenyl)-3-methoxycarbonylbut-3-enoic acid is sourced from PubChem (CID 68674188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).