1-(4-chlorophenyl)-2-[[6-[3-fluoro-4-[[6-(2-methoxyethyl)cyclohexa-2,4-dien-1-yl]methyl]phenyl]-2-pyridinyl]oxy]ethanone

C29H27ClFNO3 — CID 175755400

IUPAC1-(4-chlorophenyl)-2-[[6-[3-fluoro-4-[[6-(2-methoxyethyl)cyclohexa-2,4-dien-1-yl]methyl]phenyl]-2-pyridinyl]oxy]ethanone
SMILESCOCCC1C=CC=CC1Cc1ccc(-c2cccc(OCC(=O)c3ccc(Cl)cc3)n2)cc1F
InChIInChI=1S/C29H27ClFNO3/c1-34-16-15-20-5-2-3-6-22(20)17-23-9-10-24(18-26(23)31)27-7-4-8-29(32-27)35-19-28(33)21-11-13-25(30)14-12-21/h2-14,18,20,22H,15-17,19H2,1H3
InChIKeyVGKQGGBROVRFEB-UHFFFAOYSA-N
MW491.99 g/mol
LogP6.74
Rot. Bonds10

About 1-(4-chlorophenyl)-2-[[6-[3-fluoro-4-[[6-(2-methoxyethyl)cyclohexa-2,4-dien-1-yl]methyl]phenyl]-2-pyridinyl]oxy]ethanone

1-(4-chlorophenyl)-2-[[6-[3-fluoro-4-[[6-(2-methoxyethyl)cyclohexa-2,4-dien-1-yl]methyl]phenyl]-2-pyridinyl]oxy]ethanone (PubChem CID 175755400) has the molecular formula C29H27ClFNO3 and a molecular weight of 491.99 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-2-[[6-[3-fluoro-4-[[6-(2-methoxyethyl)cyclohexa-2,4-dien-1-yl]methyl]phenyl]-2-pyridinyl]oxy]ethanone.

Molecular Properties

Compound Name1-(4-chlorophenyl)-2-[[6-[3-fluoro-4-[[6-(2-methoxyethyl)cyclohexa-2,4-dien-1-yl]methyl]phenyl]-2-pyridinyl]oxy]ethanone
PubChem CID175755400
Molecular FormulaC29H27ClFNO3
Molecular Weight491.99 g/mol
Exact Mass491.17
IUPAC Name1-(4-chlorophenyl)-2-[[6-[3-fluoro-4-[[6-(2-methoxyethyl)cyclohexa-2,4-dien-1-yl]methyl]phenyl]-2-pyridinyl]oxy]ethanone
SMILESCOCCC1C=CC=CC1Cc1ccc(-c2cccc(OCC(=O)c3ccc(Cl)cc3)n2)cc1F
InChIInChI=1S/C29H27ClFNO3/c1-34-16-15-20-5-2-3-6-22(20)17-23-9-10-24(18-26(23)31)27-7-4-8-29(32-27)35-19-28(33)21-11-13-25(30)14-12-21/h2-14,18,20,22H,15-17,19H2,1H3
InChIKeyVGKQGGBROVRFEB-UHFFFAOYSA-N
XLogP6.74
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.99
LogP ≤ 56.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-2-[[6-[3-fluoro-4-[[6-(2-methoxyethyl)cyclohexa-2,4-dien-1-yl]methyl]phenyl]-2-pyridinyl]oxy]ethanone?
The IUPAC name of 1-(4-chlorophenyl)-2-[[6-[3-fluoro-4-[[6-(2-methoxyethyl)cyclohexa-2,4-dien-1-yl]methyl]phenyl]-2-pyridinyl]oxy]ethanone (CID 175755400) is 1-(4-chlorophenyl)-2-[[6-[3-fluoro-4-[[6-(2-methoxyethyl)cyclohexa-2,4-dien-1-yl]methyl]phenyl]-2-pyridinyl]oxy]ethanone.
What is the SMILES notation for 1-(4-chlorophenyl)-2-[[6-[3-fluoro-4-[[6-(2-methoxyethyl)cyclohexa-2,4-dien-1-yl]methyl]phenyl]-2-pyridinyl]oxy]ethanone?
The canonical SMILES for 1-(4-chlorophenyl)-2-[[6-[3-fluoro-4-[[6-(2-methoxyethyl)cyclohexa-2,4-dien-1-yl]methyl]phenyl]-2-pyridinyl]oxy]ethanone is COCCC1C=CC=CC1Cc1ccc(-c2cccc(OCC(=O)c3ccc(Cl)cc3)n2)cc1F.
What is the InChIKey of 1-(4-chlorophenyl)-2-[[6-[3-fluoro-4-[[6-(2-methoxyethyl)cyclohexa-2,4-dien-1-yl]methyl]phenyl]-2-pyridinyl]oxy]ethanone?
The InChIKey is VGKQGGBROVRFEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27ClFNO3/c1-34-16-15-20-5-2-3-6-22(20)17-23-9-10-24(18-26(23)31)27-7-4-8-29(32-27)35-19-28(33)21-11-13-25(30)14-12-21/h2-14,18,20,22H,15-17,19H2,1H3.
What are the key properties of 1-(4-chlorophenyl)-2-[[6-[3-fluoro-4-[[6-(2-methoxyethyl)cyclohexa-2,4-dien-1-yl]methyl]phenyl]-2-pyridinyl]oxy]ethanone?
1-(4-chlorophenyl)-2-[[6-[3-fluoro-4-[[6-(2-methoxyethyl)cyclohexa-2,4-dien-1-yl]methyl]phenyl]-2-pyridinyl]oxy]ethanone has a molecular weight of 491.99 g/mol, XLogP of 6.74, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-2-[[6-[3-fluoro-4-[[6-(2-methoxyethyl)cyclohexa-2,4-dien-1-yl]methyl]phenyl]-2-pyridinyl]oxy]ethanone is sourced from PubChem (CID 175755400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).