(E)-3-[7-[(1S)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-1-methylnaphthalen-2-yl]prop-2-enoic acid

C22H17Cl2FO3 — CID 162640235

IUPAC(E)-3-[7-[(1S)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-1-methylnaphthalen-2-yl]prop-2-enoic acid
SMILESCc1c(/C=C/C(=O)O)ccc2ccc(O[C@@H](C)c3c(Cl)ccc(F)c3Cl)cc12
InChIInChI=1S/C22H17Cl2FO3/c1-12-14(6-10-20(26)27)3-4-15-5-7-16(11-17(12)15)28-13(2)21-18(23)8-9-19(25)22(21)24/h3-11,13H,1-2H3,(H,26,27)/b10-6+/t13-/m0/s1
InChIKeyRHZRLFIWQWRTKH-PPOCWRSBSA-N
MW419.28 g/mol
LogP6.83
Rot. Bonds5

About (E)-3-[7-[(1S)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-1-methylnaphthalen-2-yl]prop-2-enoic acid

(E)-3-[7-[(1S)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-1-methylnaphthalen-2-yl]prop-2-enoic acid (PubChem CID 162640235) has the molecular formula C22H17Cl2FO3 and a molecular weight of 419.28 g/mol. Its IUPAC name is (E)-3-[7-[(1S)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-1-methylnaphthalen-2-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[7-[(1S)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-1-methylnaphthalen-2-yl]prop-2-enoic acid
PubChem CID162640235
Molecular FormulaC22H17Cl2FO3
Molecular Weight419.28 g/mol
Exact Mass418.05
IUPAC Name(E)-3-[7-[(1S)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-1-methylnaphthalen-2-yl]prop-2-enoic acid
SMILESCc1c(/C=C/C(=O)O)ccc2ccc(O[C@@H](C)c3c(Cl)ccc(F)c3Cl)cc12
InChIInChI=1S/C22H17Cl2FO3/c1-12-14(6-10-20(26)27)3-4-15-5-7-16(11-17(12)15)28-13(2)21-18(23)8-9-19(25)22(21)24/h3-11,13H,1-2H3,(H,26,27)/b10-6+/t13-/m0/s1
InChIKeyRHZRLFIWQWRTKH-PPOCWRSBSA-N
XLogP6.83
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.28
LogP ≤ 56.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[7-[(1S)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-1-methylnaphthalen-2-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[7-[(1S)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-1-methylnaphthalen-2-yl]prop-2-enoic acid (CID 162640235) is (E)-3-[7-[(1S)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-1-methylnaphthalen-2-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[7-[(1S)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-1-methylnaphthalen-2-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[7-[(1S)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-1-methylnaphthalen-2-yl]prop-2-enoic acid is Cc1c(/C=C/C(=O)O)ccc2ccc(O[C@@H](C)c3c(Cl)ccc(F)c3Cl)cc12.
What is the InChIKey of (E)-3-[7-[(1S)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-1-methylnaphthalen-2-yl]prop-2-enoic acid?
The InChIKey is RHZRLFIWQWRTKH-PPOCWRSBSA-N. The full InChI is InChI=1S/C22H17Cl2FO3/c1-12-14(6-10-20(26)27)3-4-15-5-7-16(11-17(12)15)28-13(2)21-18(23)8-9-19(25)22(21)24/h3-11,13H,1-2H3,(H,26,27)/b10-6+/t13-/m0/s1.
What are the key properties of (E)-3-[7-[(1S)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-1-methylnaphthalen-2-yl]prop-2-enoic acid?
(E)-3-[7-[(1S)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-1-methylnaphthalen-2-yl]prop-2-enoic acid has a molecular weight of 419.28 g/mol, XLogP of 6.83, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[7-[(1S)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-1-methylnaphthalen-2-yl]prop-2-enoic acid is sourced from PubChem (CID 162640235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).