3-(4-but-2-ynoxy-3-chlorophenyl)prop-2-enoic acid

C13H11ClO3 — CID 76939183

IUPAC3-(4-but-2-ynoxy-3-chlorophenyl)prop-2-enoic acid
SMILESCC#CCOc1ccc(C=CC(=O)O)cc1Cl
InChIInChI=1S/C13H11ClO3/c1-2-3-8-17-12-6-4-10(9-11(12)14)5-7-13(15)16/h4-7,9H,8H2,1H3,(H,15,16)
InChIKeyHXZCMWWBITYINP-UHFFFAOYSA-N
MW250.68 g/mol
LogP2.84
Rot. Bonds4

About 3-(4-but-2-ynoxy-3-chlorophenyl)prop-2-enoic acid

3-(4-but-2-ynoxy-3-chlorophenyl)prop-2-enoic acid (PubChem CID 76939183) has the molecular formula C13H11ClO3 and a molecular weight of 250.68 g/mol. Its IUPAC name is 3-(4-but-2-ynoxy-3-chlorophenyl)prop-2-enoic acid.

Molecular Properties

Compound Name3-(4-but-2-ynoxy-3-chlorophenyl)prop-2-enoic acid
PubChem CID76939183
Molecular FormulaC13H11ClO3
Molecular Weight250.68 g/mol
Exact Mass250.04
IUPAC Name3-(4-but-2-ynoxy-3-chlorophenyl)prop-2-enoic acid
SMILESCC#CCOc1ccc(C=CC(=O)O)cc1Cl
InChIInChI=1S/C13H11ClO3/c1-2-3-8-17-12-6-4-10(9-11(12)14)5-7-13(15)16/h4-7,9H,8H2,1H3,(H,15,16)
InChIKeyHXZCMWWBITYINP-UHFFFAOYSA-N
XLogP2.84
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.68
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(4-but-2-ynoxy-3-fluorophenyl)prop-2-enoic acid
CID 107692324
(E)-3-(3-but-2-ynoxy-4-methylphenyl)prop-2-enoic acid
CID 58121338
(E)-3-[3-chloro-4-(4-methoxybutoxy)phenyl]prop-2-enoic acid
CID 104648161
3-[3-chloro-4-[2-(dimethylamino)-2-oxoethoxy]phenyl]prop-2-enoic acid
CID 76914652
(E)-3-[3-chloro-4-(3-methylbut-3-enoxy)phenyl]prop-2-enoic acid
CID 114472912
(E)-3-[4-(3-amino-3-oxopropoxy)-3-chlorophenyl]prop-2-enoic acid
CID 55207743
3-[3-chloro-4-[2-(cyanomethylamino)-2-oxoethoxy]phenyl]prop-2-enoic acid
CID 76914551
2-[4-(2-carboxyethenyl)-2-chlorophenoxy]propanoic acid
CID 76914346
3-(2-but-2-ynoxy-3,5-dichlorophenyl)prop-2-enoic acid
CID 76939175
3-[3-chloro-4-(trifluoromethoxy)phenyl]prop-2-enoic acid
CID 57367865
3-(2-but-2-ynoxy-5-methoxyphenyl)prop-2-enoic acid
CID 76939169
3-[3-chloro-4-[(4-fluorophenyl)methoxy]phenyl]prop-2-enoic acid
CID 900841

Frequently Asked Questions

What is the IUPAC name of 3-(4-but-2-ynoxy-3-chlorophenyl)prop-2-enoic acid?
The IUPAC name of 3-(4-but-2-ynoxy-3-chlorophenyl)prop-2-enoic acid (CID 76939183) is 3-(4-but-2-ynoxy-3-chlorophenyl)prop-2-enoic acid.
What is the SMILES notation for 3-(4-but-2-ynoxy-3-chlorophenyl)prop-2-enoic acid?
The canonical SMILES for 3-(4-but-2-ynoxy-3-chlorophenyl)prop-2-enoic acid is CC#CCOc1ccc(C=CC(=O)O)cc1Cl.
What is the InChIKey of 3-(4-but-2-ynoxy-3-chlorophenyl)prop-2-enoic acid?
The InChIKey is HXZCMWWBITYINP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClO3/c1-2-3-8-17-12-6-4-10(9-11(12)14)5-7-13(15)16/h4-7,9H,8H2,1H3,(H,15,16).
What are the key properties of 3-(4-but-2-ynoxy-3-chlorophenyl)prop-2-enoic acid?
3-(4-but-2-ynoxy-3-chlorophenyl)prop-2-enoic acid has a molecular weight of 250.68 g/mol, XLogP of 2.84, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-but-2-ynoxy-3-chlorophenyl)prop-2-enoic acid is sourced from PubChem (CID 76939183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).