3-[3-chloro-4-[[5-[(2,3-difluorophenyl)methoxy]-2-pyridinyl]oxy]-5-methylphenyl]prop-2-enoic acid

C22H16ClF2NO4 — CID 67328208

IUPAC3-[3-chloro-4-[[5-[(2,3-difluorophenyl)methoxy]-2-pyridinyl]oxy]-5-methylphenyl]prop-2-enoic acid
SMILESCc1cc(C=CC(=O)O)cc(Cl)c1Oc1ccc(OCc2cccc(F)c2F)cn1
InChIInChI=1S/C22H16ClF2NO4/c1-13-9-14(5-8-20(27)28)10-17(23)22(13)30-19-7-6-16(11-26-19)29-12-15-3-2-4-18(24)21(15)25/h2-11H,12H2,1H3,(H,27,28)
InChIKeyFBSWTXWCPNWBGQ-UHFFFAOYSA-N
MW431.82 g/mol
LogP5.79
Rot. Bonds7

About 3-[3-chloro-4-[[5-[(2,3-difluorophenyl)methoxy]-2-pyridinyl]oxy]-5-methylphenyl]prop-2-enoic acid

3-[3-chloro-4-[[5-[(2,3-difluorophenyl)methoxy]-2-pyridinyl]oxy]-5-methylphenyl]prop-2-enoic acid (PubChem CID 67328208) has the molecular formula C22H16ClF2NO4 and a molecular weight of 431.82 g/mol. Its IUPAC name is 3-[3-chloro-4-[[5-[(2,3-difluorophenyl)methoxy]-2-pyridinyl]oxy]-5-methylphenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[3-chloro-4-[[5-[(2,3-difluorophenyl)methoxy]-2-pyridinyl]oxy]-5-methylphenyl]prop-2-enoic acid
PubChem CID67328208
Molecular FormulaC22H16ClF2NO4
Molecular Weight431.82 g/mol
Exact Mass431.07
IUPAC Name3-[3-chloro-4-[[5-[(2,3-difluorophenyl)methoxy]-2-pyridinyl]oxy]-5-methylphenyl]prop-2-enoic acid
SMILESCc1cc(C=CC(=O)O)cc(Cl)c1Oc1ccc(OCc2cccc(F)c2F)cn1
InChIInChI=1S/C22H16ClF2NO4/c1-13-9-14(5-8-20(27)28)10-17(23)22(13)30-19-7-6-16(11-26-19)29-12-15-3-2-4-18(24)21(15)25/h2-11H,12H2,1H3,(H,27,28)
InChIKeyFBSWTXWCPNWBGQ-UHFFFAOYSA-N
XLogP5.79
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.82
LogP ≤ 55.79
H-Bond Donors ≤ 51
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 3-[3-chloro-4-[[5-[(2,3-difluorophenyl)methoxy]-2-pyridinyl]oxy]-5-methylphenyl]prop-2-enoic acid?
The IUPAC name of 3-[3-chloro-4-[[5-[(2,3-difluorophenyl)methoxy]-2-pyridinyl]oxy]-5-methylphenyl]prop-2-enoic acid (CID 67328208) is 3-[3-chloro-4-[[5-[(2,3-difluorophenyl)methoxy]-2-pyridinyl]oxy]-5-methylphenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[3-chloro-4-[[5-[(2,3-difluorophenyl)methoxy]-2-pyridinyl]oxy]-5-methylphenyl]prop-2-enoic acid?
The canonical SMILES for 3-[3-chloro-4-[[5-[(2,3-difluorophenyl)methoxy]-2-pyridinyl]oxy]-5-methylphenyl]prop-2-enoic acid is Cc1cc(C=CC(=O)O)cc(Cl)c1Oc1ccc(OCc2cccc(F)c2F)cn1.
What is the InChIKey of 3-[3-chloro-4-[[5-[(2,3-difluorophenyl)methoxy]-2-pyridinyl]oxy]-5-methylphenyl]prop-2-enoic acid?
The InChIKey is FBSWTXWCPNWBGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClF2NO4/c1-13-9-14(5-8-20(27)28)10-17(23)22(13)30-19-7-6-16(11-26-19)29-12-15-3-2-4-18(24)21(15)25/h2-11H,12H2,1H3,(H,27,28).
What are the key properties of 3-[3-chloro-4-[[5-[(2,3-difluorophenyl)methoxy]-2-pyridinyl]oxy]-5-methylphenyl]prop-2-enoic acid?
3-[3-chloro-4-[[5-[(2,3-difluorophenyl)methoxy]-2-pyridinyl]oxy]-5-methylphenyl]prop-2-enoic acid has a molecular weight of 431.82 g/mol, XLogP of 5.79, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-chloro-4-[[5-[(2,3-difluorophenyl)methoxy]-2-pyridinyl]oxy]-5-methylphenyl]prop-2-enoic acid is sourced from PubChem (CID 67328208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).