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

C23H17ClN2O4 — CID 89123332

IUPAC(E)-3-[5-chloro-4-[[5-[(4-cyanophenyl)methoxy]-2-pyridinyl]oxy]-2-methylphenyl]prop-2-enoic acid
SMILESCc1cc(Oc2ccc(OCc3ccc(C#N)cc3)cn2)c(Cl)cc1/C=C/C(=O)O
InChIInChI=1S/C23H17ClN2O4/c1-15-10-21(20(24)11-18(15)6-9-23(27)28)30-22-8-7-19(13-26-22)29-14-17-4-2-16(12-25)3-5-17/h2-11,13H,14H2,1H3,(H,27,28)/b9-6+
InChIKeyJNGIDIOESOSTGE-RMKNXTFCSA-N
MW420.85 g/mol
LogP5.38
Rot. Bonds7

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

(E)-3-[5-chloro-4-[[5-[(4-cyanophenyl)methoxy]-2-pyridinyl]oxy]-2-methylphenyl]prop-2-enoic acid (PubChem CID 89123332) has the molecular formula C23H17ClN2O4 and a molecular weight of 420.85 g/mol. Its IUPAC name is (E)-3-[5-chloro-4-[[5-[(4-cyanophenyl)methoxy]-2-pyridinyl]oxy]-2-methylphenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[5-chloro-4-[[5-[(4-cyanophenyl)methoxy]-2-pyridinyl]oxy]-2-methylphenyl]prop-2-enoic acid
PubChem CID89123332
Molecular FormulaC23H17ClN2O4
Molecular Weight420.85 g/mol
Exact Mass420.09
IUPAC Name(E)-3-[5-chloro-4-[[5-[(4-cyanophenyl)methoxy]-2-pyridinyl]oxy]-2-methylphenyl]prop-2-enoic acid
SMILESCc1cc(Oc2ccc(OCc3ccc(C#N)cc3)cn2)c(Cl)cc1/C=C/C(=O)O
InChIInChI=1S/C23H17ClN2O4/c1-15-10-21(20(24)11-18(15)6-9-23(27)28)30-22-8-7-19(13-26-22)29-14-17-4-2-16(12-25)3-5-17/h2-11,13H,14H2,1H3,(H,27,28)/b9-6+
InChIKeyJNGIDIOESOSTGE-RMKNXTFCSA-N
XLogP5.38
TPSA92.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.85
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (E)-3-[5-chloro-4-[[5-[(4-cyanophenyl)methoxy]-2-pyridinyl]oxy]-2-methylphenyl]prop-2-enoic acid with MolForge

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Related Compounds

(E)-3-[5-chloro-2-methyl-4-[[5-[(4-methylphenyl)methoxy]-2-pyridinyl]oxy]phenyl]-1-[4-[[4-[2-(4-methylphenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one;hydrobromide
CID 89123082
(E)-3-[5-chloro-4-[[5-[(2-chlorophenyl)methoxy]-2-pyridinyl]oxy]-2-methylphenyl]-1-[4-[[4-[(4-propan-2-ylphenoxy)methyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one;hydrobromide
CID 89123205
3-[5-chloro-2-methyl-4-[[5-[(4-methylphenyl)methoxy]-2-pyridinyl]oxy]phenyl]-1-[4-[[4-[2-(4-propan-2-ylphenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one
CID 123622534
4-[[6-[2-chloro-6-methyl-4-[(E)-3-[4-[(4-methylphenyl)methyl]piperazin-1-yl]-3-oxoprop-1-enyl]phenoxy]-3-pyridinyl]oxymethyl]benzonitrile
CID 67328146
4-[[6-[4-[(E)-3-[4-[[4-[(4-chlorophenoxy)methyl]phenyl]methyl]piperazin-1-yl]-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]-3-pyridinyl]oxymethyl]benzonitrile;hydrochloride
CID 67327987
4-[[6-[2-chloro-4-[(E)-3-[4-[[2-(4-methoxyphenoxy)quinolin-6-yl]methyl]piperazin-1-yl]-3-oxoprop-1-enyl]phenoxy]-3-pyridinyl]oxymethyl]benzonitrile
CID 89123283
3-[4-[[5-[(2-chlorophenyl)methoxy]-2-pyridinyl]oxy]-3-methylphenyl]prop-2-enoic acid
CID 123253497
4-[(4-chloro-3-methylphenoxy)methyl]benzonitrile
CID 22688362
2-[[2-chloro-5-methyl-4-[[5-[(4-methylphenyl)methoxy]-2-pyridinyl]oxy]phenyl]methylidene]hexanoic acid
CID 67327059
3-[3-chloro-5-methyl-4-[[5-[(4-methylphenyl)methoxy]-2-pyridinyl]oxy]phenyl]but-2-enoic acid
CID 67328238
4-[[6-[4-[(E)-3-[4-[[4-[2-(3,5-dimethylphenoxy)ethyl]phenyl]methyl]piperazin-1-yl]-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]-3-pyridinyl]oxymethyl]benzonitrile;hydrochloride
CID 89123183
(E)-3-[2-methyl-4-[[5-[(4-methylphenyl)methoxy]-2-pyridinyl]oxy]phenyl]-1-[4-[[4-[(4-propan-2-ylphenoxy)methyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one
CID 67327536

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-chloro-4-[[5-[(4-cyanophenyl)methoxy]-2-pyridinyl]oxy]-2-methylphenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[5-chloro-4-[[5-[(4-cyanophenyl)methoxy]-2-pyridinyl]oxy]-2-methylphenyl]prop-2-enoic acid (CID 89123332) is (E)-3-[5-chloro-4-[[5-[(4-cyanophenyl)methoxy]-2-pyridinyl]oxy]-2-methylphenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[5-chloro-4-[[5-[(4-cyanophenyl)methoxy]-2-pyridinyl]oxy]-2-methylphenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[5-chloro-4-[[5-[(4-cyanophenyl)methoxy]-2-pyridinyl]oxy]-2-methylphenyl]prop-2-enoic acid is Cc1cc(Oc2ccc(OCc3ccc(C#N)cc3)cn2)c(Cl)cc1/C=C/C(=O)O.
What is the InChIKey of (E)-3-[5-chloro-4-[[5-[(4-cyanophenyl)methoxy]-2-pyridinyl]oxy]-2-methylphenyl]prop-2-enoic acid?
The InChIKey is JNGIDIOESOSTGE-RMKNXTFCSA-N. The full InChI is InChI=1S/C23H17ClN2O4/c1-15-10-21(20(24)11-18(15)6-9-23(27)28)30-22-8-7-19(13-26-22)29-14-17-4-2-16(12-25)3-5-17/h2-11,13H,14H2,1H3,(H,27,28)/b9-6+.
What are the key properties of (E)-3-[5-chloro-4-[[5-[(4-cyanophenyl)methoxy]-2-pyridinyl]oxy]-2-methylphenyl]prop-2-enoic acid?
(E)-3-[5-chloro-4-[[5-[(4-cyanophenyl)methoxy]-2-pyridinyl]oxy]-2-methylphenyl]prop-2-enoic acid has a molecular weight of 420.85 g/mol, XLogP of 5.38, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-chloro-4-[[5-[(4-cyanophenyl)methoxy]-2-pyridinyl]oxy]-2-methylphenyl]prop-2-enoic acid is sourced from PubChem (CID 89123332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).