[(1R)-1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] 4-(4-chloro-2-methylphenoxy)butanoate

C27H27ClO7 — CID 71494876

IUPAC[(1R)-1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] 4-(4-chloro-2-methylphenoxy)butanoate
SMILESCC(C)=CC[C@@H](OC(=O)CCCOc1ccc(Cl)cc1C)C1=CC(=O)c2c(O)ccc(O)c2C1=O
InChIInChI=1S/C27H27ClO7/c1-15(2)6-10-23(18-14-21(31)25-19(29)8-9-20(30)26(25)27(18)33)35-24(32)5-4-12-34-22-11-7-17(28)13-16(22)3/h6-9,11,13-14,23,29-30H,4-5,10,12H2,1-3H3/t23-/m1/s1
InChIKeyAPSHXJXVULAXDX-HSZRJFAPSA-N
MW498.96 g/mol
LogP5.49
Rot. Bonds9

About [(1R)-1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] 4-(4-chloro-2-methylphenoxy)butanoate

[(1R)-1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] 4-(4-chloro-2-methylphenoxy)butanoate (PubChem CID 71494876) has the molecular formula C27H27ClO7 and a molecular weight of 498.96 g/mol. Its IUPAC name is [(1R)-1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] 4-(4-chloro-2-methylphenoxy)butanoate.

Molecular Properties

Compound Name[(1R)-1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] 4-(4-chloro-2-methylphenoxy)butanoate
PubChem CID71494876
Molecular FormulaC27H27ClO7
Molecular Weight498.96 g/mol
Exact Mass498.14
IUPAC Name[(1R)-1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] 4-(4-chloro-2-methylphenoxy)butanoate
SMILESCC(C)=CC[C@@H](OC(=O)CCCOc1ccc(Cl)cc1C)C1=CC(=O)c2c(O)ccc(O)c2C1=O
InChIInChI=1S/C27H27ClO7/c1-15(2)6-10-23(18-14-21(31)25-19(29)8-9-20(30)26(25)27(18)33)35-24(32)5-4-12-34-22-11-7-17(28)13-16(22)3/h6-9,11,13-14,23,29-30H,4-5,10,12H2,1-3H3/t23-/m1/s1
InChIKeyAPSHXJXVULAXDX-HSZRJFAPSA-N
XLogP5.49
TPSA110.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.96
LogP ≤ 55.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'ene_one_D(1)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1R)-1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] 4-(4-chloro-2-methylphenoxy)butanoate?
The IUPAC name of [(1R)-1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] 4-(4-chloro-2-methylphenoxy)butanoate (CID 71494876) is [(1R)-1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] 4-(4-chloro-2-methylphenoxy)butanoate.
What is the SMILES notation for [(1R)-1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] 4-(4-chloro-2-methylphenoxy)butanoate?
The canonical SMILES for [(1R)-1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] 4-(4-chloro-2-methylphenoxy)butanoate is CC(C)=CC[C@@H](OC(=O)CCCOc1ccc(Cl)cc1C)C1=CC(=O)c2c(O)ccc(O)c2C1=O.
What is the InChIKey of [(1R)-1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] 4-(4-chloro-2-methylphenoxy)butanoate?
The InChIKey is APSHXJXVULAXDX-HSZRJFAPSA-N. The full InChI is InChI=1S/C27H27ClO7/c1-15(2)6-10-23(18-14-21(31)25-19(29)8-9-20(30)26(25)27(18)33)35-24(32)5-4-12-34-22-11-7-17(28)13-16(22)3/h6-9,11,13-14,23,29-30H,4-5,10,12H2,1-3H3/t23-/m1/s1.
What are the key properties of [(1R)-1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] 4-(4-chloro-2-methylphenoxy)butanoate?
[(1R)-1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] 4-(4-chloro-2-methylphenoxy)butanoate has a molecular weight of 498.96 g/mol, XLogP of 5.49, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] 4-(4-chloro-2-methylphenoxy)butanoate is sourced from PubChem (CID 71494876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).