7-[3-chloro-5-(1-hydroxy-3-phenylprop-1-enyl)-2-oxocyclopent-3-en-1-ylidene]heptanoic acid

C21H23ClO4 — CID 70402738

IUPAC7-[3-chloro-5-(1-hydroxy-3-phenylprop-1-enyl)-2-oxocyclopent-3-en-1-ylidene]heptanoic acid
SMILESO=C(O)CCCCCC=C1C(=O)C(Cl)=CC1C(O)=CCc1ccccc1
InChIInChI=1S/C21H23ClO4/c22-18-14-17(19(23)13-12-15-8-4-3-5-9-15)16(21(18)26)10-6-1-2-7-11-20(24)25/h3-5,8-10,13-14,17,23H,1-2,6-7,11-12H2,(H,24,25)
InChIKeyNLTXQCHJQSWZSG-UHFFFAOYSA-N
MW374.86 g/mol
LogP4.95
Rot. Bonds9

About 7-[3-chloro-5-(1-hydroxy-3-phenylprop-1-enyl)-2-oxocyclopent-3-en-1-ylidene]heptanoic acid

7-[3-chloro-5-(1-hydroxy-3-phenylprop-1-enyl)-2-oxocyclopent-3-en-1-ylidene]heptanoic acid (PubChem CID 70402738) has the molecular formula C21H23ClO4 and a molecular weight of 374.86 g/mol. Its IUPAC name is 7-[3-chloro-5-(1-hydroxy-3-phenylprop-1-enyl)-2-oxocyclopent-3-en-1-ylidene]heptanoic acid.

Molecular Properties

Compound Name7-[3-chloro-5-(1-hydroxy-3-phenylprop-1-enyl)-2-oxocyclopent-3-en-1-ylidene]heptanoic acid
PubChem CID70402738
Molecular FormulaC21H23ClO4
Molecular Weight374.86 g/mol
Exact Mass374.13
IUPAC Name7-[3-chloro-5-(1-hydroxy-3-phenylprop-1-enyl)-2-oxocyclopent-3-en-1-ylidene]heptanoic acid
SMILESO=C(O)CCCCCC=C1C(=O)C(Cl)=CC1C(O)=CCc1ccccc1
InChIInChI=1S/C21H23ClO4/c22-18-14-17(19(23)13-12-15-8-4-3-5-9-15)16(21(18)26)10-6-1-2-7-11-20(24)25/h3-5,8-10,13-14,17,23H,1-2,6-7,11-12H2,(H,24,25)
InChIKeyNLTXQCHJQSWZSG-UHFFFAOYSA-N
XLogP4.95
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.86
LogP ≤ 54.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

7-(3-chloro-5-oct-1-enyl-2-oxocyclopent-3-en-1-ylidene)heptanoic acid
CID 56607819
(7Z)-7-[3-chloro-5-(3,7-dimethyloct-6-enyl)-2-oxocyclopent-3-en-1-ylidene]heptanoic acid
CID 70402289
15-phenylpentadecanoic acid
CID 2737151
(E)-18-(dibenzylamino)octadec-12-enoic acid
CID 18512777
decanedioic acid;phthalic acid
CID 67564124
2-phenylhexacos-2-enedioic acid
CID 150773917
8-oxo-9-phenylnonanoic acid
CID 58119944
6-[benzyl(6-oxohexyl)amino]hexanoic acid;methanol
CID 168891926
octadec-9-enoic acid;phenylmethanol
CID 67916229
7-oxo-7-(phenylmethoxyamino)heptanoic acid
CID 57439168
7-[(2R)-2-(1-hydroxy-4-phenylbut-1-enyl)-5-oxopyrrolidin-1-yl]heptanoic acid
CID 70611188
sodium;hydride;15-phenylpentadecanoic acid;selane
CID 174846933

Frequently Asked Questions

What is the IUPAC name of 7-[3-chloro-5-(1-hydroxy-3-phenylprop-1-enyl)-2-oxocyclopent-3-en-1-ylidene]heptanoic acid?
The IUPAC name of 7-[3-chloro-5-(1-hydroxy-3-phenylprop-1-enyl)-2-oxocyclopent-3-en-1-ylidene]heptanoic acid (CID 70402738) is 7-[3-chloro-5-(1-hydroxy-3-phenylprop-1-enyl)-2-oxocyclopent-3-en-1-ylidene]heptanoic acid.
What is the SMILES notation for 7-[3-chloro-5-(1-hydroxy-3-phenylprop-1-enyl)-2-oxocyclopent-3-en-1-ylidene]heptanoic acid?
The canonical SMILES for 7-[3-chloro-5-(1-hydroxy-3-phenylprop-1-enyl)-2-oxocyclopent-3-en-1-ylidene]heptanoic acid is O=C(O)CCCCCC=C1C(=O)C(Cl)=CC1C(O)=CCc1ccccc1.
What is the InChIKey of 7-[3-chloro-5-(1-hydroxy-3-phenylprop-1-enyl)-2-oxocyclopent-3-en-1-ylidene]heptanoic acid?
The InChIKey is NLTXQCHJQSWZSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClO4/c22-18-14-17(19(23)13-12-15-8-4-3-5-9-15)16(21(18)26)10-6-1-2-7-11-20(24)25/h3-5,8-10,13-14,17,23H,1-2,6-7,11-12H2,(H,24,25).
What are the key properties of 7-[3-chloro-5-(1-hydroxy-3-phenylprop-1-enyl)-2-oxocyclopent-3-en-1-ylidene]heptanoic acid?
7-[3-chloro-5-(1-hydroxy-3-phenylprop-1-enyl)-2-oxocyclopent-3-en-1-ylidene]heptanoic acid has a molecular weight of 374.86 g/mol, XLogP of 4.95, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-chloro-5-(1-hydroxy-3-phenylprop-1-enyl)-2-oxocyclopent-3-en-1-ylidene]heptanoic acid is sourced from PubChem (CID 70402738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).