4-[[(4Z,6E)-6-(3-chloro-2,6-difluorophenyl)-3-methylideneocta-4,6-dienoyl]amino]benzoic acid

C22H18ClF2NO3 — CID 130220271

IUPAC4-[[(4Z,6E)-6-(3-chloro-2,6-difluorophenyl)-3-methylideneocta-4,6-dienoyl]amino]benzoic acid
SMILESC=C(/C=C\C(=C/C)c1c(F)ccc(Cl)c1F)CC(=O)Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C22H18ClF2NO3/c1-3-14(20-18(24)11-10-17(23)21(20)25)5-4-13(2)12-19(27)26-16-8-6-15(7-9-16)22(28)29/h3-11H,2,12H2,1H3,(H,26,27)(H,28,29)/b5-4-,14-3+
InChIKeyDHUZQMZSKZAHAN-QVQLBOQVSA-N
MW417.84 g/mol
LogP5.86
Rot. Bonds7

About 4-[[(4Z,6E)-6-(3-chloro-2,6-difluorophenyl)-3-methylideneocta-4,6-dienoyl]amino]benzoic acid

4-[[(4Z,6E)-6-(3-chloro-2,6-difluorophenyl)-3-methylideneocta-4,6-dienoyl]amino]benzoic acid (PubChem CID 130220271) has the molecular formula C22H18ClF2NO3 and a molecular weight of 417.84 g/mol. Its IUPAC name is 4-[[(4Z,6E)-6-(3-chloro-2,6-difluorophenyl)-3-methylideneocta-4,6-dienoyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[(4Z,6E)-6-(3-chloro-2,6-difluorophenyl)-3-methylideneocta-4,6-dienoyl]amino]benzoic acid
PubChem CID130220271
Molecular FormulaC22H18ClF2NO3
Molecular Weight417.84 g/mol
Exact Mass417.09
IUPAC Name4-[[(4Z,6E)-6-(3-chloro-2,6-difluorophenyl)-3-methylideneocta-4,6-dienoyl]amino]benzoic acid
SMILESC=C(/C=C\C(=C/C)c1c(F)ccc(Cl)c1F)CC(=O)Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C22H18ClF2NO3/c1-3-14(20-18(24)11-10-17(23)21(20)25)5-4-13(2)12-19(27)26-16-8-6-15(7-9-16)22(28)29/h3-11H,2,12H2,1H3,(H,26,27)(H,28,29)/b5-4-,14-3+
InChIKeyDHUZQMZSKZAHAN-QVQLBOQVSA-N
XLogP5.86
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.84
LogP ≤ 55.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[(4Z,6E)-6-(3-chloro-2,6-difluorophenyl)-3-methylideneocta-4,6-dienoyl]amino]benzoic acid?
The IUPAC name of 4-[[(4Z,6E)-6-(3-chloro-2,6-difluorophenyl)-3-methylideneocta-4,6-dienoyl]amino]benzoic acid (CID 130220271) is 4-[[(4Z,6E)-6-(3-chloro-2,6-difluorophenyl)-3-methylideneocta-4,6-dienoyl]amino]benzoic acid.
What is the SMILES notation for 4-[[(4Z,6E)-6-(3-chloro-2,6-difluorophenyl)-3-methylideneocta-4,6-dienoyl]amino]benzoic acid?
The canonical SMILES for 4-[[(4Z,6E)-6-(3-chloro-2,6-difluorophenyl)-3-methylideneocta-4,6-dienoyl]amino]benzoic acid is C=C(/C=C\C(=C/C)c1c(F)ccc(Cl)c1F)CC(=O)Nc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[(4Z,6E)-6-(3-chloro-2,6-difluorophenyl)-3-methylideneocta-4,6-dienoyl]amino]benzoic acid?
The InChIKey is DHUZQMZSKZAHAN-QVQLBOQVSA-N. The full InChI is InChI=1S/C22H18ClF2NO3/c1-3-14(20-18(24)11-10-17(23)21(20)25)5-4-13(2)12-19(27)26-16-8-6-15(7-9-16)22(28)29/h3-11H,2,12H2,1H3,(H,26,27)(H,28,29)/b5-4-,14-3+.
What are the key properties of 4-[[(4Z,6E)-6-(3-chloro-2,6-difluorophenyl)-3-methylideneocta-4,6-dienoyl]amino]benzoic acid?
4-[[(4Z,6E)-6-(3-chloro-2,6-difluorophenyl)-3-methylideneocta-4,6-dienoyl]amino]benzoic acid has a molecular weight of 417.84 g/mol, XLogP of 5.86, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(4Z,6E)-6-(3-chloro-2,6-difluorophenyl)-3-methylideneocta-4,6-dienoyl]amino]benzoic acid is sourced from PubChem (CID 130220271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).