4-[(E)-1-carboxy-6-[4-(4-phenoxybutoxy)phenyl]hex-4-en-3-yl]sulfanylbenzoic acid

C30H32O6S — CID 19794942

IUPAC4-[(E)-1-carboxy-6-[4-(4-phenoxybutoxy)phenyl]hex-4-en-3-yl]sulfanylbenzoic acid
SMILESO=C(O)CCC(/C=C/Cc1ccc(OCCCCOc2ccccc2)cc1)Sc1ccc(C(=O)O)cc1
InChIInChI=1S/C30H32O6S/c31-29(32)20-19-27(37-28-17-13-24(14-18-28)30(33)34)10-6-7-23-11-15-26(16-12-23)36-22-5-4-21-35-25-8-2-1-3-9-25/h1-3,6,8-18,27H,4-5,7,19-22H2,(H,31,32)(H,33,34)/b10-6+
InChIKeyMHKAEITVUICXRN-UXBLZVDNSA-N
MW520.65 g/mol
LogP6.75
Rot. Bonds16

About 4-[(E)-1-carboxy-6-[4-(4-phenoxybutoxy)phenyl]hex-4-en-3-yl]sulfanylbenzoic acid

4-[(E)-1-carboxy-6-[4-(4-phenoxybutoxy)phenyl]hex-4-en-3-yl]sulfanylbenzoic acid (PubChem CID 19794942) has the molecular formula C30H32O6S and a molecular weight of 520.65 g/mol. Its IUPAC name is 4-[(E)-1-carboxy-6-[4-(4-phenoxybutoxy)phenyl]hex-4-en-3-yl]sulfanylbenzoic acid.

Molecular Properties

Compound Name4-[(E)-1-carboxy-6-[4-(4-phenoxybutoxy)phenyl]hex-4-en-3-yl]sulfanylbenzoic acid
PubChem CID19794942
Molecular FormulaC30H32O6S
Molecular Weight520.65 g/mol
Exact Mass520.19
IUPAC Name4-[(E)-1-carboxy-6-[4-(4-phenoxybutoxy)phenyl]hex-4-en-3-yl]sulfanylbenzoic acid
SMILESO=C(O)CCC(/C=C/Cc1ccc(OCCCCOc2ccccc2)cc1)Sc1ccc(C(=O)O)cc1
InChIInChI=1S/C30H32O6S/c31-29(32)20-19-27(37-28-17-13-24(14-18-28)30(33)34)10-6-7-23-11-15-26(16-12-23)36-22-5-4-21-35-25-8-2-1-3-9-25/h1-3,6,8-18,27H,4-5,7,19-22H2,(H,31,32)(H,33,34)/b10-6+
InChIKeyMHKAEITVUICXRN-UXBLZVDNSA-N
XLogP6.75
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.65
LogP ≤ 56.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-1-carboxy-6-[4-(4-phenoxybutoxy)phenyl]hex-4-en-3-yl]sulfanylbenzoic acid?
The IUPAC name of 4-[(E)-1-carboxy-6-[4-(4-phenoxybutoxy)phenyl]hex-4-en-3-yl]sulfanylbenzoic acid (CID 19794942) is 4-[(E)-1-carboxy-6-[4-(4-phenoxybutoxy)phenyl]hex-4-en-3-yl]sulfanylbenzoic acid.
What is the SMILES notation for 4-[(E)-1-carboxy-6-[4-(4-phenoxybutoxy)phenyl]hex-4-en-3-yl]sulfanylbenzoic acid?
The canonical SMILES for 4-[(E)-1-carboxy-6-[4-(4-phenoxybutoxy)phenyl]hex-4-en-3-yl]sulfanylbenzoic acid is O=C(O)CCC(/C=C/Cc1ccc(OCCCCOc2ccccc2)cc1)Sc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[(E)-1-carboxy-6-[4-(4-phenoxybutoxy)phenyl]hex-4-en-3-yl]sulfanylbenzoic acid?
The InChIKey is MHKAEITVUICXRN-UXBLZVDNSA-N. The full InChI is InChI=1S/C30H32O6S/c31-29(32)20-19-27(37-28-17-13-24(14-18-28)30(33)34)10-6-7-23-11-15-26(16-12-23)36-22-5-4-21-35-25-8-2-1-3-9-25/h1-3,6,8-18,27H,4-5,7,19-22H2,(H,31,32)(H,33,34)/b10-6+.
What are the key properties of 4-[(E)-1-carboxy-6-[4-(4-phenoxybutoxy)phenyl]hex-4-en-3-yl]sulfanylbenzoic acid?
4-[(E)-1-carboxy-6-[4-(4-phenoxybutoxy)phenyl]hex-4-en-3-yl]sulfanylbenzoic acid has a molecular weight of 520.65 g/mol, XLogP of 6.75, 16 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-1-carboxy-6-[4-(4-phenoxybutoxy)phenyl]hex-4-en-3-yl]sulfanylbenzoic acid is sourced from PubChem (CID 19794942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).