4-ethylbenzoic acid;3-[(E)-3-hydroxy-4-(6-methoxynaphthalen-2-yl)but-1-enyl]cyclopentan-1-one

C29H32O5 — CID 144962121

IUPAC4-ethylbenzoic acid;3-[(E)-3-hydroxy-4-(6-methoxynaphthalen-2-yl)but-1-enyl]cyclopentan-1-one
SMILESCCc1ccc(C(=O)O)cc1.COc1ccc2cc(CC(O)/C=C/C3CCC(=O)C3)ccc2c1
InChIInChI=1S/C20H22O3.C9H10O2/c1-23-20-9-6-16-10-15(2-5-17(16)13-20)12-19(22)8-4-14-3-7-18(21)11-14;1-2-7-3-5-8(6-4-7)9(10)11/h2,4-6,8-10,13-14,19,22H,3,7,11-12H2,1H3;3-6H,2H2,1H3,(H,10,11)/b8-4+;
InChIKeyWJCYFVILFCNNNV-ZFXMFRGYSA-N
MW460.57 g/mol
LogP5.62
Rot. Bonds7

About 4-ethylbenzoic acid;3-[(E)-3-hydroxy-4-(6-methoxynaphthalen-2-yl)but-1-enyl]cyclopentan-1-one

4-ethylbenzoic acid;3-[(E)-3-hydroxy-4-(6-methoxynaphthalen-2-yl)but-1-enyl]cyclopentan-1-one (PubChem CID 144962121) has the molecular formula C29H32O5 and a molecular weight of 460.57 g/mol. Its IUPAC name is 4-ethylbenzoic acid;3-[(E)-3-hydroxy-4-(6-methoxynaphthalen-2-yl)but-1-enyl]cyclopentan-1-one.

Molecular Properties

Compound Name4-ethylbenzoic acid;3-[(E)-3-hydroxy-4-(6-methoxynaphthalen-2-yl)but-1-enyl]cyclopentan-1-one
PubChem CID144962121
Molecular FormulaC29H32O5
Molecular Weight460.57 g/mol
Exact Mass460.22
IUPAC Name4-ethylbenzoic acid;3-[(E)-3-hydroxy-4-(6-methoxynaphthalen-2-yl)but-1-enyl]cyclopentan-1-one
SMILESCCc1ccc(C(=O)O)cc1.COc1ccc2cc(CC(O)/C=C/C3CCC(=O)C3)ccc2c1
InChIInChI=1S/C20H22O3.C9H10O2/c1-23-20-9-6-16-10-15(2-5-17(16)13-20)12-19(22)8-4-14-3-7-18(21)11-14;1-2-7-3-5-8(6-4-7)9(10)11/h2,4-6,8-10,13-14,19,22H,3,7,11-12H2,1H3;3-6H,2H2,1H3,(H,10,11)/b8-4+;
InChIKeyWJCYFVILFCNNNV-ZFXMFRGYSA-N
XLogP5.62
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.57
LogP ≤ 55.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 4-ethylbenzoic acid;3-[(E)-3-hydroxy-4-(6-methoxynaphthalen-2-yl)but-1-enyl]cyclopentan-1-one?
The IUPAC name of 4-ethylbenzoic acid;3-[(E)-3-hydroxy-4-(6-methoxynaphthalen-2-yl)but-1-enyl]cyclopentan-1-one (CID 144962121) is 4-ethylbenzoic acid;3-[(E)-3-hydroxy-4-(6-methoxynaphthalen-2-yl)but-1-enyl]cyclopentan-1-one.
What is the SMILES notation for 4-ethylbenzoic acid;3-[(E)-3-hydroxy-4-(6-methoxynaphthalen-2-yl)but-1-enyl]cyclopentan-1-one?
The canonical SMILES for 4-ethylbenzoic acid;3-[(E)-3-hydroxy-4-(6-methoxynaphthalen-2-yl)but-1-enyl]cyclopentan-1-one is CCc1ccc(C(=O)O)cc1.COc1ccc2cc(CC(O)/C=C/C3CCC(=O)C3)ccc2c1.
What is the InChIKey of 4-ethylbenzoic acid;3-[(E)-3-hydroxy-4-(6-methoxynaphthalen-2-yl)but-1-enyl]cyclopentan-1-one?
The InChIKey is WJCYFVILFCNNNV-ZFXMFRGYSA-N. The full InChI is InChI=1S/C20H22O3.C9H10O2/c1-23-20-9-6-16-10-15(2-5-17(16)13-20)12-19(22)8-4-14-3-7-18(21)11-14;1-2-7-3-5-8(6-4-7)9(10)11/h2,4-6,8-10,13-14,19,22H,3,7,11-12H2,1H3;3-6H,2H2,1H3,(H,10,11)/b8-4+;.
What are the key properties of 4-ethylbenzoic acid;3-[(E)-3-hydroxy-4-(6-methoxynaphthalen-2-yl)but-1-enyl]cyclopentan-1-one?
4-ethylbenzoic acid;3-[(E)-3-hydroxy-4-(6-methoxynaphthalen-2-yl)but-1-enyl]cyclopentan-1-one has a molecular weight of 460.57 g/mol, XLogP of 5.62, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethylbenzoic acid;3-[(E)-3-hydroxy-4-(6-methoxynaphthalen-2-yl)but-1-enyl]cyclopentan-1-one is sourced from PubChem (CID 144962121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).