4-[2-(3,5,5-trimethyl-3,4-dihydro-2H-1-benzothiepin-7-yl)prop-1-enyl]benzoic acid

C23H26O2S — CID 54028710

IUPAC4-[2-(3,5,5-trimethyl-3,4-dihydro-2H-1-benzothiepin-7-yl)prop-1-enyl]benzoic acid
SMILESCC(=Cc1ccc(C(=O)O)cc1)c1ccc2c(c1)C(C)(C)CC(C)CS2
InChIInChI=1S/C23H26O2S/c1-15-13-23(3,4)20-12-19(9-10-21(20)26-14-15)16(2)11-17-5-7-18(8-6-17)22(24)25/h5-12,15H,13-14H2,1-4H3,(H,24,25)
InChIKeyLEASMUNKTJQIRH-UHFFFAOYSA-N
MW366.53 g/mol
LogP6.35
Rot. Bonds3

About 4-[2-(3,5,5-trimethyl-3,4-dihydro-2H-1-benzothiepin-7-yl)prop-1-enyl]benzoic acid

4-[2-(3,5,5-trimethyl-3,4-dihydro-2H-1-benzothiepin-7-yl)prop-1-enyl]benzoic acid (PubChem CID 54028710) has the molecular formula C23H26O2S and a molecular weight of 366.53 g/mol. Its IUPAC name is 4-[2-(3,5,5-trimethyl-3,4-dihydro-2H-1-benzothiepin-7-yl)prop-1-enyl]benzoic acid.

Molecular Properties

Compound Name4-[2-(3,5,5-trimethyl-3,4-dihydro-2H-1-benzothiepin-7-yl)prop-1-enyl]benzoic acid
PubChem CID54028710
Molecular FormulaC23H26O2S
Molecular Weight366.53 g/mol
Exact Mass366.17
IUPAC Name4-[2-(3,5,5-trimethyl-3,4-dihydro-2H-1-benzothiepin-7-yl)prop-1-enyl]benzoic acid
SMILESCC(=Cc1ccc(C(=O)O)cc1)c1ccc2c(c1)C(C)(C)CC(C)CS2
InChIInChI=1S/C23H26O2S/c1-15-13-23(3,4)20-12-19(9-10-21(20)26-14-15)16(2)11-17-5-7-18(8-6-17)22(24)25/h5-12,15H,13-14H2,1-4H3,(H,24,25)
InChIKeyLEASMUNKTJQIRH-UHFFFAOYSA-N
XLogP6.35
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.53
LogP ≤ 56.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(3,5,5-trimethyl-3,4-dihydro-2H-1-benzothiepin-7-yl)prop-1-enyl]benzoic acid?
The IUPAC name of 4-[2-(3,5,5-trimethyl-3,4-dihydro-2H-1-benzothiepin-7-yl)prop-1-enyl]benzoic acid (CID 54028710) is 4-[2-(3,5,5-trimethyl-3,4-dihydro-2H-1-benzothiepin-7-yl)prop-1-enyl]benzoic acid.
What is the SMILES notation for 4-[2-(3,5,5-trimethyl-3,4-dihydro-2H-1-benzothiepin-7-yl)prop-1-enyl]benzoic acid?
The canonical SMILES for 4-[2-(3,5,5-trimethyl-3,4-dihydro-2H-1-benzothiepin-7-yl)prop-1-enyl]benzoic acid is CC(=Cc1ccc(C(=O)O)cc1)c1ccc2c(c1)C(C)(C)CC(C)CS2.
What is the InChIKey of 4-[2-(3,5,5-trimethyl-3,4-dihydro-2H-1-benzothiepin-7-yl)prop-1-enyl]benzoic acid?
The InChIKey is LEASMUNKTJQIRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26O2S/c1-15-13-23(3,4)20-12-19(9-10-21(20)26-14-15)16(2)11-17-5-7-18(8-6-17)22(24)25/h5-12,15H,13-14H2,1-4H3,(H,24,25).
What are the key properties of 4-[2-(3,5,5-trimethyl-3,4-dihydro-2H-1-benzothiepin-7-yl)prop-1-enyl]benzoic acid?
4-[2-(3,5,5-trimethyl-3,4-dihydro-2H-1-benzothiepin-7-yl)prop-1-enyl]benzoic acid has a molecular weight of 366.53 g/mol, XLogP of 6.35, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3,5,5-trimethyl-3,4-dihydro-2H-1-benzothiepin-7-yl)prop-1-enyl]benzoic acid is sourced from PubChem (CID 54028710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).