[3-[2-chloro-4-(1,1-difluoroethyl)-6-methylphenoxy]phenyl]methyl 2-methylidene-3-pyridin-2-ylhexanoate

C28H28ClF2NO3 — CID 143147524

IUPAC[3-[2-chloro-4-(1,1-difluoroethyl)-6-methylphenoxy]phenyl]methyl 2-methylidene-3-pyridin-2-ylhexanoate
SMILESC=C(C(=O)OCc1cccc(Oc2c(C)cc(C(C)(F)F)cc2Cl)c1)C(CCC)c1ccccn1
InChIInChI=1S/C28H28ClF2NO3/c1-5-9-23(25-12-6-7-13-32-25)19(3)27(33)34-17-20-10-8-11-22(15-20)35-26-18(2)14-21(16-24(26)29)28(4,30)31/h6-8,10-16,23H,3,5,9,17H2,1-2,4H3
InChIKeyKBXBNQRVHADQIG-UHFFFAOYSA-N
MW499.99 g/mol
LogP8.13
Rot. Bonds10

About [3-[2-chloro-4-(1,1-difluoroethyl)-6-methylphenoxy]phenyl]methyl 2-methylidene-3-pyridin-2-ylhexanoate

[3-[2-chloro-4-(1,1-difluoroethyl)-6-methylphenoxy]phenyl]methyl 2-methylidene-3-pyridin-2-ylhexanoate (PubChem CID 143147524) has the molecular formula C28H28ClF2NO3 and a molecular weight of 499.99 g/mol. Its IUPAC name is [3-[2-chloro-4-(1,1-difluoroethyl)-6-methylphenoxy]phenyl]methyl 2-methylidene-3-pyridin-2-ylhexanoate.

Molecular Properties

Compound Name[3-[2-chloro-4-(1,1-difluoroethyl)-6-methylphenoxy]phenyl]methyl 2-methylidene-3-pyridin-2-ylhexanoate
PubChem CID143147524
Molecular FormulaC28H28ClF2NO3
Molecular Weight499.99 g/mol
Exact Mass499.17
IUPAC Name[3-[2-chloro-4-(1,1-difluoroethyl)-6-methylphenoxy]phenyl]methyl 2-methylidene-3-pyridin-2-ylhexanoate
SMILESC=C(C(=O)OCc1cccc(Oc2c(C)cc(C(C)(F)F)cc2Cl)c1)C(CCC)c1ccccn1
InChIInChI=1S/C28H28ClF2NO3/c1-5-9-23(25-12-6-7-13-32-25)19(3)27(33)34-17-20-10-8-11-22(15-20)35-26-18(2)14-21(16-24(26)29)28(4,30)31/h6-8,10-16,23H,3,5,9,17H2,1-2,4H3
InChIKeyKBXBNQRVHADQIG-UHFFFAOYSA-N
XLogP8.13
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.99
LogP ≤ 58.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-{3,5-Dichloro-4-[4-hydroxy-3-(pyridin-2-yl)phenoxy]phenyl}acetic acid
CID 135559141
3-(4-((R)-3-(4-chloro-2-(pyridin-2-yl)phenoxy)butoxy)-2-methylphenyl)propanoic acid
CID 11247654
Sodium 2-[(5-chloro-2-phenylmethoxyphenyl)methyl]pyridine-4-carboxylate
CID 44455021
2-[2-[5-Chloro-2-[(2,4-difluorophenyl)methoxy]phenyl]cyclopenten-1-yl]pyridine-4-carboxylic acid
CID 10127389
2-[2-[5-Chloro-2-[(4-fluorophenyl)methoxy]phenyl]cyclopenten-1-yl]pyridine-4-carboxylic acid
CID 10216544
3-[5-[2-Chloro-4-[[4-phenyl-3-(trifluoromethyl)phenoxy]methyl]phenyl]pyridin-2-yl]propanoic acid
CID 16046765
Methyl 3-[4-[[3-[5-(trifluoromethyl)pyridin-2-yl]phenyl]methoxy]phenyl]propanoate
CID 23159947
3-[3-Chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(2-methylpyridin-4-yl)butan-2-yl]phenoxy]benzoic acid
CID 46940110
4-{3-Chloro-4-[3,3,3-trifluoro-2-hydroxy-1-methyl-2-(2-methyl-pyridin-4-yl)-propyl]-phenoxymethyl}-3-methoxy-benzoic acid methyl ester
CID 46940645
4-[[3-Chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(2-methylpyridin-4-yl)butan-2-yl]phenoxy]methyl]-3-methoxybenzoic acid
CID 46940730
[4-[[2-chloro-4-(5-decyl-2-pyridinyl)phenoxy]methyl]cyclohexyl] (2S)-2-fluorohexanoate
CID 53923433
(2S)-4-[[2-chloro-4-(5-decyl-2-pyridinyl)phenoxy]methyl]-2-cyclohexyl-2-fluorohexanoic acid
CID 54041260

Frequently Asked Questions

What is the IUPAC name of [3-[2-chloro-4-(1,1-difluoroethyl)-6-methylphenoxy]phenyl]methyl 2-methylidene-3-pyridin-2-ylhexanoate?
The IUPAC name of [3-[2-chloro-4-(1,1-difluoroethyl)-6-methylphenoxy]phenyl]methyl 2-methylidene-3-pyridin-2-ylhexanoate (CID 143147524) is [3-[2-chloro-4-(1,1-difluoroethyl)-6-methylphenoxy]phenyl]methyl 2-methylidene-3-pyridin-2-ylhexanoate.
What is the SMILES notation for [3-[2-chloro-4-(1,1-difluoroethyl)-6-methylphenoxy]phenyl]methyl 2-methylidene-3-pyridin-2-ylhexanoate?
The canonical SMILES for [3-[2-chloro-4-(1,1-difluoroethyl)-6-methylphenoxy]phenyl]methyl 2-methylidene-3-pyridin-2-ylhexanoate is C=C(C(=O)OCc1cccc(Oc2c(C)cc(C(C)(F)F)cc2Cl)c1)C(CCC)c1ccccn1.
What is the InChIKey of [3-[2-chloro-4-(1,1-difluoroethyl)-6-methylphenoxy]phenyl]methyl 2-methylidene-3-pyridin-2-ylhexanoate?
The InChIKey is KBXBNQRVHADQIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28ClF2NO3/c1-5-9-23(25-12-6-7-13-32-25)19(3)27(33)34-17-20-10-8-11-22(15-20)35-26-18(2)14-21(16-24(26)29)28(4,30)31/h6-8,10-16,23H,3,5,9,17H2,1-2,4H3.
What are the key properties of [3-[2-chloro-4-(1,1-difluoroethyl)-6-methylphenoxy]phenyl]methyl 2-methylidene-3-pyridin-2-ylhexanoate?
[3-[2-chloro-4-(1,1-difluoroethyl)-6-methylphenoxy]phenyl]methyl 2-methylidene-3-pyridin-2-ylhexanoate has a molecular weight of 499.99 g/mol, XLogP of 8.13, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-chloro-4-(1,1-difluoroethyl)-6-methylphenoxy]phenyl]methyl 2-methylidene-3-pyridin-2-ylhexanoate is sourced from PubChem (CID 143147524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).