(Z,4E)-2-[(2S)-2-[4-chloro-2-(1-methylpyrazol-4-yl)phenyl]-2-hydroxyethyl]-4-[5-[4,5-dichloro-2-(1-methylpyrazol-4-yl)phenyl]-4-methyl-2-oxooxolan-3-ylidene]but-2-enoic acid

C31H27Cl3N4O5 — CID 178146812

IUPAC(Z,4E)-2-[(2S)-2-[4-chloro-2-(1-methylpyrazol-4-yl)phenyl]-2-hydroxyethyl]-4-[5-[4,5-dichloro-2-(1-methylpyrazol-4-yl)phenyl]-4-methyl-2-oxooxolan-3-ylidene]but-2-enoic acid
SMILESCC1/C(=C\C=C(\C[C@H](O)c2ccc(Cl)cc2-c2cnn(C)c2)C(=O)O)C(=O)OC1c1cc(Cl)c(Cl)cc1-c1cnn(C)c1
InChIInChI=1S/C31H27Cl3N4O5/c1-16-21(31(42)43-29(16)25-11-27(34)26(33)10-24(25)19-13-36-38(3)15-19)6-4-17(30(40)41)8-28(39)22-7-5-20(32)9-23(22)18-12-35-37(2)14-18/h4-7,9-16,28-29,39H,8H2,1-3H3,(H,40,41)/b17-4-,21-6+/t16?,28-,29?/m0/s1
InChIKeyQJHLHQSAWOKFNV-BGPBYSMSSA-N
MW641.94 g/mol
LogP6.74
Rot. Bonds8

About (Z,4E)-2-[(2S)-2-[4-chloro-2-(1-methylpyrazol-4-yl)phenyl]-2-hydroxyethyl]-4-[5-[4,5-dichloro-2-(1-methylpyrazol-4-yl)phenyl]-4-methyl-2-oxooxolan-3-ylidene]but-2-enoic acid

(Z,4E)-2-[(2S)-2-[4-chloro-2-(1-methylpyrazol-4-yl)phenyl]-2-hydroxyethyl]-4-[5-[4,5-dichloro-2-(1-methylpyrazol-4-yl)phenyl]-4-methyl-2-oxooxolan-3-ylidene]but-2-enoic acid (PubChem CID 178146812) has the molecular formula C31H27Cl3N4O5 and a molecular weight of 641.94 g/mol. Its IUPAC name is (Z,4E)-2-[(2S)-2-[4-chloro-2-(1-methylpyrazol-4-yl)phenyl]-2-hydroxyethyl]-4-[5-[4,5-dichloro-2-(1-methylpyrazol-4-yl)phenyl]-4-methyl-2-oxooxolan-3-ylidene]but-2-enoic acid.

Molecular Properties

Compound Name(Z,4E)-2-[(2S)-2-[4-chloro-2-(1-methylpyrazol-4-yl)phenyl]-2-hydroxyethyl]-4-[5-[4,5-dichloro-2-(1-methylpyrazol-4-yl)phenyl]-4-methyl-2-oxooxolan-3-ylidene]but-2-enoic acid
PubChem CID178146812
Molecular FormulaC31H27Cl3N4O5
Molecular Weight641.94 g/mol
Exact Mass640.10
IUPAC Name(Z,4E)-2-[(2S)-2-[4-chloro-2-(1-methylpyrazol-4-yl)phenyl]-2-hydroxyethyl]-4-[5-[4,5-dichloro-2-(1-methylpyrazol-4-yl)phenyl]-4-methyl-2-oxooxolan-3-ylidene]but-2-enoic acid
SMILESCC1/C(=C\C=C(\C[C@H](O)c2ccc(Cl)cc2-c2cnn(C)c2)C(=O)O)C(=O)OC1c1cc(Cl)c(Cl)cc1-c1cnn(C)c1
InChIInChI=1S/C31H27Cl3N4O5/c1-16-21(31(42)43-29(16)25-11-27(34)26(33)10-24(25)19-13-36-38(3)15-19)6-4-17(30(40)41)8-28(39)22-7-5-20(32)9-23(22)18-12-35-37(2)14-18/h4-7,9-16,28-29,39H,8H2,1-3H3,(H,40,41)/b17-4-,21-6+/t16?,28-,29?/m0/s1
InChIKeyQJHLHQSAWOKFNV-BGPBYSMSSA-N
XLogP6.74
TPSA119.47 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.94
LogP ≤ 56.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (Z,4E)-2-[(2S)-2-[4-chloro-2-(1-methylpyrazol-4-yl)phenyl]-2-hydroxyethyl]-4-[5-[4,5-dichloro-2-(1-methylpyrazol-4-yl)phenyl]-4-methyl-2-oxooxolan-3-ylidene]but-2-enoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (Z,4E)-2-[(2S)-2-[4-chloro-2-(1-methylpyrazol-4-yl)phenyl]-2-hydroxyethyl]-4-[5-[4,5-dichloro-2-(1-methylpyrazol-4-yl)phenyl]-4-methyl-2-oxooxolan-3-ylidene]but-2-enoic acid?
The IUPAC name of (Z,4E)-2-[(2S)-2-[4-chloro-2-(1-methylpyrazol-4-yl)phenyl]-2-hydroxyethyl]-4-[5-[4,5-dichloro-2-(1-methylpyrazol-4-yl)phenyl]-4-methyl-2-oxooxolan-3-ylidene]but-2-enoic acid (CID 178146812) is (Z,4E)-2-[(2S)-2-[4-chloro-2-(1-methylpyrazol-4-yl)phenyl]-2-hydroxyethyl]-4-[5-[4,5-dichloro-2-(1-methylpyrazol-4-yl)phenyl]-4-methyl-2-oxooxolan-3-ylidene]but-2-enoic acid.
What is the SMILES notation for (Z,4E)-2-[(2S)-2-[4-chloro-2-(1-methylpyrazol-4-yl)phenyl]-2-hydroxyethyl]-4-[5-[4,5-dichloro-2-(1-methylpyrazol-4-yl)phenyl]-4-methyl-2-oxooxolan-3-ylidene]but-2-enoic acid?
The canonical SMILES for (Z,4E)-2-[(2S)-2-[4-chloro-2-(1-methylpyrazol-4-yl)phenyl]-2-hydroxyethyl]-4-[5-[4,5-dichloro-2-(1-methylpyrazol-4-yl)phenyl]-4-methyl-2-oxooxolan-3-ylidene]but-2-enoic acid is CC1/C(=C\C=C(\C[C@H](O)c2ccc(Cl)cc2-c2cnn(C)c2)C(=O)O)C(=O)OC1c1cc(Cl)c(Cl)cc1-c1cnn(C)c1.
What is the InChIKey of (Z,4E)-2-[(2S)-2-[4-chloro-2-(1-methylpyrazol-4-yl)phenyl]-2-hydroxyethyl]-4-[5-[4,5-dichloro-2-(1-methylpyrazol-4-yl)phenyl]-4-methyl-2-oxooxolan-3-ylidene]but-2-enoic acid?
The InChIKey is QJHLHQSAWOKFNV-BGPBYSMSSA-N. The full InChI is InChI=1S/C31H27Cl3N4O5/c1-16-21(31(42)43-29(16)25-11-27(34)26(33)10-24(25)19-13-36-38(3)15-19)6-4-17(30(40)41)8-28(39)22-7-5-20(32)9-23(22)18-12-35-37(2)14-18/h4-7,9-16,28-29,39H,8H2,1-3H3,(H,40,41)/b17-4-,21-6+/t16?,28-,29?/m0/s1.
What are the key properties of (Z,4E)-2-[(2S)-2-[4-chloro-2-(1-methylpyrazol-4-yl)phenyl]-2-hydroxyethyl]-4-[5-[4,5-dichloro-2-(1-methylpyrazol-4-yl)phenyl]-4-methyl-2-oxooxolan-3-ylidene]but-2-enoic acid?
(Z,4E)-2-[(2S)-2-[4-chloro-2-(1-methylpyrazol-4-yl)phenyl]-2-hydroxyethyl]-4-[5-[4,5-dichloro-2-(1-methylpyrazol-4-yl)phenyl]-4-methyl-2-oxooxolan-3-ylidene]but-2-enoic acid has a molecular weight of 641.94 g/mol, XLogP of 6.74, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (Z,4E)-2-[(2S)-2-[4-chloro-2-(1-methylpyrazol-4-yl)phenyl]-2-hydroxyethyl]-4-[5-[4,5-dichloro-2-(1-methylpyrazol-4-yl)phenyl]-4-methyl-2-oxooxolan-3-ylidene]but-2-enoic acid is sourced from PubChem (CID 178146812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).