(E)-3-[1-[(2,4-dichlorophenyl)methyl]-3,3-difluoro-2-oxoindol-7-yl]prop-2-enoic acid

C18H11Cl2F2NO3 — CID 66917669

IUPAC(E)-3-[1-[(2,4-dichlorophenyl)methyl]-3,3-difluoro-2-oxoindol-7-yl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1cccc2c1N(Cc1ccc(Cl)cc1Cl)C(=O)C2(F)F
InChIInChI=1S/C18H11Cl2F2NO3/c19-12-6-4-11(14(20)8-12)9-23-16-10(5-7-15(24)25)2-1-3-13(16)18(21,22)17(23)26/h1-8H,9H2,(H,24,25)/b7-5+
InChIKeyMHMJUCJRZATTPG-FNORWQNLSA-N
MW398.19 g/mol
LogP4.73
Rot. Bonds4

About (E)-3-[1-[(2,4-dichlorophenyl)methyl]-3,3-difluoro-2-oxoindol-7-yl]prop-2-enoic acid

(E)-3-[1-[(2,4-dichlorophenyl)methyl]-3,3-difluoro-2-oxoindol-7-yl]prop-2-enoic acid (PubChem CID 66917669) has the molecular formula C18H11Cl2F2NO3 and a molecular weight of 398.19 g/mol. Its IUPAC name is (E)-3-[1-[(2,4-dichlorophenyl)methyl]-3,3-difluoro-2-oxoindol-7-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[1-[(2,4-dichlorophenyl)methyl]-3,3-difluoro-2-oxoindol-7-yl]prop-2-enoic acid
PubChem CID66917669
Molecular FormulaC18H11Cl2F2NO3
Molecular Weight398.19 g/mol
Exact Mass397.01
IUPAC Name(E)-3-[1-[(2,4-dichlorophenyl)methyl]-3,3-difluoro-2-oxoindol-7-yl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1cccc2c1N(Cc1ccc(Cl)cc1Cl)C(=O)C2(F)F
InChIInChI=1S/C18H11Cl2F2NO3/c19-12-6-4-11(14(20)8-12)9-23-16-10(5-7-15(24)25)2-1-3-13(16)18(21,22)17(23)26/h1-8H,9H2,(H,24,25)/b7-5+
InChIKeyMHMJUCJRZATTPG-FNORWQNLSA-N
XLogP4.73
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.19
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[1-[(2,4-dichlorophenyl)methyl]-3,3-difluoro-2-oxoindol-7-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[1-[(2,4-dichlorophenyl)methyl]-3,3-difluoro-2-oxoindol-7-yl]prop-2-enoic acid (CID 66917669) is (E)-3-[1-[(2,4-dichlorophenyl)methyl]-3,3-difluoro-2-oxoindol-7-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[1-[(2,4-dichlorophenyl)methyl]-3,3-difluoro-2-oxoindol-7-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[1-[(2,4-dichlorophenyl)methyl]-3,3-difluoro-2-oxoindol-7-yl]prop-2-enoic acid is O=C(O)/C=C/c1cccc2c1N(Cc1ccc(Cl)cc1Cl)C(=O)C2(F)F.
What is the InChIKey of (E)-3-[1-[(2,4-dichlorophenyl)methyl]-3,3-difluoro-2-oxoindol-7-yl]prop-2-enoic acid?
The InChIKey is MHMJUCJRZATTPG-FNORWQNLSA-N. The full InChI is InChI=1S/C18H11Cl2F2NO3/c19-12-6-4-11(14(20)8-12)9-23-16-10(5-7-15(24)25)2-1-3-13(16)18(21,22)17(23)26/h1-8H,9H2,(H,24,25)/b7-5+.
What are the key properties of (E)-3-[1-[(2,4-dichlorophenyl)methyl]-3,3-difluoro-2-oxoindol-7-yl]prop-2-enoic acid?
(E)-3-[1-[(2,4-dichlorophenyl)methyl]-3,3-difluoro-2-oxoindol-7-yl]prop-2-enoic acid has a molecular weight of 398.19 g/mol, XLogP of 4.73, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[1-[(2,4-dichlorophenyl)methyl]-3,3-difluoro-2-oxoindol-7-yl]prop-2-enoic acid is sourced from PubChem (CID 66917669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).