7-[2-[4-[4-(4-chlorophenoxy)phenoxy]-3-hydroxypent-1-enyl]-5-oxocyclopentyl]hept-4-enoic acid

C29H33ClO6 — CID 70618888

IUPAC7-[2-[4-[4-(4-chlorophenoxy)phenoxy]-3-hydroxypent-1-enyl]-5-oxocyclopentyl]hept-4-enoic acid
SMILESCC(Oc1ccc(Oc2ccc(Cl)cc2)cc1)C(O)C=CC1CCC(=O)C1CCC=CCCC(=O)O
InChIInChI=1S/C29H33ClO6/c1-20(35-23-14-16-25(17-15-23)36-24-12-10-22(30)11-13-24)27(31)18-8-21-9-19-28(32)26(21)6-4-2-3-5-7-29(33)34/h2-3,8,10-18,20-21,26-27,31H,4-7,9,19H2,1H3,(H,33,34)
InChIKeyPTDGOCZCQQZSLX-UHFFFAOYSA-N
MW513.03 g/mol
LogP6.61
Rot. Bonds13

About 7-[2-[4-[4-(4-chlorophenoxy)phenoxy]-3-hydroxypent-1-enyl]-5-oxocyclopentyl]hept-4-enoic acid

7-[2-[4-[4-(4-chlorophenoxy)phenoxy]-3-hydroxypent-1-enyl]-5-oxocyclopentyl]hept-4-enoic acid (PubChem CID 70618888) has the molecular formula C29H33ClO6 and a molecular weight of 513.03 g/mol. Its IUPAC name is 7-[2-[4-[4-(4-chlorophenoxy)phenoxy]-3-hydroxypent-1-enyl]-5-oxocyclopentyl]hept-4-enoic acid.

Molecular Properties

Compound Name7-[2-[4-[4-(4-chlorophenoxy)phenoxy]-3-hydroxypent-1-enyl]-5-oxocyclopentyl]hept-4-enoic acid
PubChem CID70618888
Molecular FormulaC29H33ClO6
Molecular Weight513.03 g/mol
Exact Mass512.20
IUPAC Name7-[2-[4-[4-(4-chlorophenoxy)phenoxy]-3-hydroxypent-1-enyl]-5-oxocyclopentyl]hept-4-enoic acid
SMILESCC(Oc1ccc(Oc2ccc(Cl)cc2)cc1)C(O)C=CC1CCC(=O)C1CCC=CCCC(=O)O
InChIInChI=1S/C29H33ClO6/c1-20(35-23-14-16-25(17-15-23)36-24-12-10-22(30)11-13-24)27(31)18-8-21-9-19-28(32)26(21)6-4-2-3-5-7-29(33)34/h2-3,8,10-18,20-21,26-27,31H,4-7,9,19H2,1H3,(H,33,34)
InChIKeyPTDGOCZCQQZSLX-UHFFFAOYSA-N
XLogP6.61
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.03
LogP ≤ 56.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-[2-[4-[4-(4-chlorophenoxy)phenoxy]-3-hydroxypent-1-enyl]-5-oxocyclopentyl]hept-4-enoic acid?
The IUPAC name of 7-[2-[4-[4-(4-chlorophenoxy)phenoxy]-3-hydroxypent-1-enyl]-5-oxocyclopentyl]hept-4-enoic acid (CID 70618888) is 7-[2-[4-[4-(4-chlorophenoxy)phenoxy]-3-hydroxypent-1-enyl]-5-oxocyclopentyl]hept-4-enoic acid.
What is the SMILES notation for 7-[2-[4-[4-(4-chlorophenoxy)phenoxy]-3-hydroxypent-1-enyl]-5-oxocyclopentyl]hept-4-enoic acid?
The canonical SMILES for 7-[2-[4-[4-(4-chlorophenoxy)phenoxy]-3-hydroxypent-1-enyl]-5-oxocyclopentyl]hept-4-enoic acid is CC(Oc1ccc(Oc2ccc(Cl)cc2)cc1)C(O)C=CC1CCC(=O)C1CCC=CCCC(=O)O.
What is the InChIKey of 7-[2-[4-[4-(4-chlorophenoxy)phenoxy]-3-hydroxypent-1-enyl]-5-oxocyclopentyl]hept-4-enoic acid?
The InChIKey is PTDGOCZCQQZSLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33ClO6/c1-20(35-23-14-16-25(17-15-23)36-24-12-10-22(30)11-13-24)27(31)18-8-21-9-19-28(32)26(21)6-4-2-3-5-7-29(33)34/h2-3,8,10-18,20-21,26-27,31H,4-7,9,19H2,1H3,(H,33,34).
What are the key properties of 7-[2-[4-[4-(4-chlorophenoxy)phenoxy]-3-hydroxypent-1-enyl]-5-oxocyclopentyl]hept-4-enoic acid?
7-[2-[4-[4-(4-chlorophenoxy)phenoxy]-3-hydroxypent-1-enyl]-5-oxocyclopentyl]hept-4-enoic acid has a molecular weight of 513.03 g/mol, XLogP of 6.61, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-[4-[4-(4-chlorophenoxy)phenoxy]-3-hydroxypent-1-enyl]-5-oxocyclopentyl]hept-4-enoic acid is sourced from PubChem (CID 70618888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).