(E)-2-[2-[6-[(2-chloro-3-pyridinyl)oxy]pyrimidin-4-yl]oxyphenyl]but-2-enoic acid

C19H14ClN3O4 — CID 87445891

IUPAC(E)-2-[2-[6-[(2-chloro-3-pyridinyl)oxy]pyrimidin-4-yl]oxyphenyl]but-2-enoic acid
SMILESC/C=C(/C(=O)O)c1ccccc1Oc1cc(Oc2cccnc2Cl)ncn1
InChIInChI=1S/C19H14ClN3O4/c1-2-12(19(24)25)13-6-3-4-7-14(13)26-16-10-17(23-11-22-16)27-15-8-5-9-21-18(15)20/h2-11H,1H3,(H,24,25)/b12-2+
InChIKeyWLZNYCFFMYNMLH-SWGQDTFXSA-N
MW383.79 g/mol
LogP4.60
Rot. Bonds6

About (E)-2-[2-[6-[(2-chloro-3-pyridinyl)oxy]pyrimidin-4-yl]oxyphenyl]but-2-enoic acid

(E)-2-[2-[6-[(2-chloro-3-pyridinyl)oxy]pyrimidin-4-yl]oxyphenyl]but-2-enoic acid (PubChem CID 87445891) has the molecular formula C19H14ClN3O4 and a molecular weight of 383.79 g/mol. Its IUPAC name is (E)-2-[2-[6-[(2-chloro-3-pyridinyl)oxy]pyrimidin-4-yl]oxyphenyl]but-2-enoic acid.

Molecular Properties

Compound Name(E)-2-[2-[6-[(2-chloro-3-pyridinyl)oxy]pyrimidin-4-yl]oxyphenyl]but-2-enoic acid
PubChem CID87445891
Molecular FormulaC19H14ClN3O4
Molecular Weight383.79 g/mol
Exact Mass383.07
IUPAC Name(E)-2-[2-[6-[(2-chloro-3-pyridinyl)oxy]pyrimidin-4-yl]oxyphenyl]but-2-enoic acid
SMILESC/C=C(/C(=O)O)c1ccccc1Oc1cc(Oc2cccnc2Cl)ncn1
InChIInChI=1S/C19H14ClN3O4/c1-2-12(19(24)25)13-6-3-4-7-14(13)26-16-10-17(23-11-22-16)27-15-8-5-9-21-18(15)20/h2-11H,1H3,(H,24,25)/b12-2+
InChIKeyWLZNYCFFMYNMLH-SWGQDTFXSA-N
XLogP4.60
TPSA94.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.79
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-2-[2-[6-[(2-chloro-3-pyridinyl)oxy]pyrimidin-4-yl]oxyphenyl]but-2-enoic acid with MolForge

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Launch Full Analysis

Related Compounds

methyl 2-[2-[6-[(2-chloro-3-pyridinyl)oxy]pyrimidin-4-yl]oxyphenyl]-3-methoxyprop-2-enoate
CID 54105738
(E)-2-[2-[6-[(2-chloro-3-pyridinyl)oxy]pyrimidin-4-yl]oxy-3-methylphenyl]-3-methoxyprop-2-enoic acid
CID 172837842
methyl (Z)-2-[2-(6-chloropyrimidin-4-yl)oxyphenyl]but-2-enoate
CID 59887477
(E)-2-[2-[[2-(2-cyanophenoxy)-4-pyridinyl]oxy]phenyl]but-2-enoic acid
CID 68535372
methyl (E)-3-methoxy-2-[2-[6-(2-sulfanylphenoxy)pyrimidin-4-yl]oxyphenyl]prop-2-enoate
CID 160938995
methyl 2-[2-[6-(2-formamidophenoxy)pyrimidin-4-yl]oxyphenyl]-3-methoxyprop-2-enoate
CID 91090038
methyl (E)-2-[2-[6-(2-cyanophenoxy)pyrimidin-4-yl]oxyphenyl]-3-methoxyprop-2-enoate
CID 68917139
methyl (Z)-3-amino-2-[2-[6-(2-cyanophenoxy)pyrimidin-4-yl]oxyphenyl]prop-2-enoate
CID 177433977
methyl (Z)-2-[2-[6-(2-cyanophenoxy)pyrimidin-4-yl]oxyphenyl]-3-methoxyprop-2-enoate
CID 6537969
S-methyl 3-methoxy-2-[2-(6-methylpyrimidin-4-yl)oxyphenyl]prop-2-enethioate
CID 54208912
(4-chlorophenyl)-(2-pyridin-2-yloxyphenyl)methanone
CID 132518040
methyl (Z)-2-[2-[6-(2-cyanophenoxy)pyrimidin-4-yl]oxyphenyl]-3-(dimethylamino)prop-2-enoate
CID 139512704

Frequently Asked Questions

What is the IUPAC name of (E)-2-[2-[6-[(2-chloro-3-pyridinyl)oxy]pyrimidin-4-yl]oxyphenyl]but-2-enoic acid?
The IUPAC name of (E)-2-[2-[6-[(2-chloro-3-pyridinyl)oxy]pyrimidin-4-yl]oxyphenyl]but-2-enoic acid (CID 87445891) is (E)-2-[2-[6-[(2-chloro-3-pyridinyl)oxy]pyrimidin-4-yl]oxyphenyl]but-2-enoic acid.
What is the SMILES notation for (E)-2-[2-[6-[(2-chloro-3-pyridinyl)oxy]pyrimidin-4-yl]oxyphenyl]but-2-enoic acid?
The canonical SMILES for (E)-2-[2-[6-[(2-chloro-3-pyridinyl)oxy]pyrimidin-4-yl]oxyphenyl]but-2-enoic acid is C/C=C(/C(=O)O)c1ccccc1Oc1cc(Oc2cccnc2Cl)ncn1.
What is the InChIKey of (E)-2-[2-[6-[(2-chloro-3-pyridinyl)oxy]pyrimidin-4-yl]oxyphenyl]but-2-enoic acid?
The InChIKey is WLZNYCFFMYNMLH-SWGQDTFXSA-N. The full InChI is InChI=1S/C19H14ClN3O4/c1-2-12(19(24)25)13-6-3-4-7-14(13)26-16-10-17(23-11-22-16)27-15-8-5-9-21-18(15)20/h2-11H,1H3,(H,24,25)/b12-2+.
What are the key properties of (E)-2-[2-[6-[(2-chloro-3-pyridinyl)oxy]pyrimidin-4-yl]oxyphenyl]but-2-enoic acid?
(E)-2-[2-[6-[(2-chloro-3-pyridinyl)oxy]pyrimidin-4-yl]oxyphenyl]but-2-enoic acid has a molecular weight of 383.79 g/mol, XLogP of 4.60, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-[2-[6-[(2-chloro-3-pyridinyl)oxy]pyrimidin-4-yl]oxyphenyl]but-2-enoic acid is sourced from PubChem (CID 87445891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).