2-[4-chloro-2-[2-[4-(2-methylpropyl)-3-pyridinyl]ethynyl]phenoxy]acetic acid

C19H18ClNO3 — CID 56594512

IUPAC2-[4-chloro-2-[2-[4-(2-methylpropyl)-3-pyridinyl]ethynyl]phenoxy]acetic acid
SMILESCC(C)Cc1ccncc1C#Cc1cc(Cl)ccc1OCC(=O)O
InChIInChI=1S/C19H18ClNO3/c1-13(2)9-14-7-8-21-11-16(14)4-3-15-10-17(20)5-6-18(15)24-12-19(22)23/h5-8,10-11,13H,9,12H2,1-2H3,(H,22,23)
InChIKeyPXIOUKFUJZNOKF-UHFFFAOYSA-N
MW343.81 g/mol
LogP3.80
Rot. Bonds5

About 2-[4-chloro-2-[2-[4-(2-methylpropyl)-3-pyridinyl]ethynyl]phenoxy]acetic acid

2-[4-chloro-2-[2-[4-(2-methylpropyl)-3-pyridinyl]ethynyl]phenoxy]acetic acid (PubChem CID 56594512) has the molecular formula C19H18ClNO3 and a molecular weight of 343.81 g/mol. Its IUPAC name is 2-[4-chloro-2-[2-[4-(2-methylpropyl)-3-pyridinyl]ethynyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-chloro-2-[2-[4-(2-methylpropyl)-3-pyridinyl]ethynyl]phenoxy]acetic acid
PubChem CID56594512
Molecular FormulaC19H18ClNO3
Molecular Weight343.81 g/mol
Exact Mass343.10
IUPAC Name2-[4-chloro-2-[2-[4-(2-methylpropyl)-3-pyridinyl]ethynyl]phenoxy]acetic acid
SMILESCC(C)Cc1ccncc1C#Cc1cc(Cl)ccc1OCC(=O)O
InChIInChI=1S/C19H18ClNO3/c1-13(2)9-14-7-8-21-11-16(14)4-3-15-10-17(20)5-6-18(15)24-12-19(22)23/h5-8,10-11,13H,9,12H2,1-2H3,(H,22,23)
InChIKeyPXIOUKFUJZNOKF-UHFFFAOYSA-N
XLogP3.80
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.81
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-2-[2-[4-(2-methylpropyl)-3-pyridinyl]ethynyl]phenoxy]acetic acid?
The IUPAC name of 2-[4-chloro-2-[2-[4-(2-methylpropyl)-3-pyridinyl]ethynyl]phenoxy]acetic acid (CID 56594512) is 2-[4-chloro-2-[2-[4-(2-methylpropyl)-3-pyridinyl]ethynyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[4-chloro-2-[2-[4-(2-methylpropyl)-3-pyridinyl]ethynyl]phenoxy]acetic acid?
The canonical SMILES for 2-[4-chloro-2-[2-[4-(2-methylpropyl)-3-pyridinyl]ethynyl]phenoxy]acetic acid is CC(C)Cc1ccncc1C#Cc1cc(Cl)ccc1OCC(=O)O.
What is the InChIKey of 2-[4-chloro-2-[2-[4-(2-methylpropyl)-3-pyridinyl]ethynyl]phenoxy]acetic acid?
The InChIKey is PXIOUKFUJZNOKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClNO3/c1-13(2)9-14-7-8-21-11-16(14)4-3-15-10-17(20)5-6-18(15)24-12-19(22)23/h5-8,10-11,13H,9,12H2,1-2H3,(H,22,23).
What are the key properties of 2-[4-chloro-2-[2-[4-(2-methylpropyl)-3-pyridinyl]ethynyl]phenoxy]acetic acid?
2-[4-chloro-2-[2-[4-(2-methylpropyl)-3-pyridinyl]ethynyl]phenoxy]acetic acid has a molecular weight of 343.81 g/mol, XLogP of 3.80, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-2-[2-[4-(2-methylpropyl)-3-pyridinyl]ethynyl]phenoxy]acetic acid is sourced from PubChem (CID 56594512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).