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

C22H24O2S — CID 18646291

IUPAC4-[(E)-2-(5,5-dimethyl-3,4-dihydro-2H-1-benzothiepin-7-yl)prop-1-enyl]benzoic acid
SMILESC/C(=C\c1ccc(C(=O)O)cc1)c1ccc2c(c1)C(C)(C)CCCS2
InChIInChI=1S/C22H24O2S/c1-15(13-16-5-7-17(8-6-16)21(23)24)18-9-10-20-19(14-18)22(2,3)11-4-12-25-20/h5-10,13-14H,4,11-12H2,1-3H3,(H,23,24)/b15-13+
InChIKeyIAFZZKIAJUOFJE-FYWRMAATSA-N
MW352.50 g/mol
LogP6.11
Rot. Bonds3

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

4-[(E)-2-(5,5-dimethyl-3,4-dihydro-2H-1-benzothiepin-7-yl)prop-1-enyl]benzoic acid (PubChem CID 18646291) has the molecular formula C22H24O2S and a molecular weight of 352.50 g/mol. Its IUPAC name is 4-[(E)-2-(5,5-dimethyl-3,4-dihydro-2H-1-benzothiepin-7-yl)prop-1-enyl]benzoic acid.

Molecular Properties

Compound Name4-[(E)-2-(5,5-dimethyl-3,4-dihydro-2H-1-benzothiepin-7-yl)prop-1-enyl]benzoic acid
PubChem CID18646291
Molecular FormulaC22H24O2S
Molecular Weight352.50 g/mol
Exact Mass352.15
IUPAC Name4-[(E)-2-(5,5-dimethyl-3,4-dihydro-2H-1-benzothiepin-7-yl)prop-1-enyl]benzoic acid
SMILESC/C(=C\c1ccc(C(=O)O)cc1)c1ccc2c(c1)C(C)(C)CCCS2
InChIInChI=1S/C22H24O2S/c1-15(13-16-5-7-17(8-6-16)21(23)24)18-9-10-20-19(14-18)22(2,3)11-4-12-25-20/h5-10,13-14H,4,11-12H2,1-3H3,(H,23,24)/b15-13+
InChIKeyIAFZZKIAJUOFJE-FYWRMAATSA-N
XLogP6.11
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.50
LogP ≤ 56.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[(Z)-2-(8,8-dimethyl-6,7-dihydro-5H-naphthalen-2-yl)prop-1-enyl]benzoic acid
CID 22026423
4-[2-(3,5,5-trimethyl-3,4-dihydro-2H-1-benzothiepin-7-yl)prop-1-enyl]benzoic acid
CID 54028710
piperidine;4-[(E)-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]benzoic acid
CID 159386403
4-[2-(3,3-dimethyl-4,5-dihydro-2H-1-benzothiepin-8-yl)prop-1-enyl]benzoic acid
CID 54058439
4-[(Z)-2-(1,1,3,3-tetramethyl-2H-inden-5-yl)prop-1-enyl]benzoic acid
CID 69396200
4,4-dimethyl-6-(2-phenylprop-1-enyl)-2,3-dihydrothiochromene
CID 54260613
methyl 4-[(E)-2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)-3,3,3-trifluoroprop-1-enyl]benzoate
CID 14776671
4-[(E)-2-(4,4,7,7-tetramethyl-5,6-dihydro-1-benzothiophen-2-yl)prop-1-enyl]benzoic acid
CID 6439763
2-methyl-4-[(E)-2-(2,2,4,4-tetramethyl-3H-thiochromen-6-yl)prop-1-enyl]benzoic acid
CID 11372430
4-[2-(4,4-dimethyl-1-sulfinyl-2,3-dihydrothiochromen-7-yl)prop-1-enyl]benzoic acid
CID 67734780
6-[1-(4-fluorophenyl)prop-1-en-2-yl]-4,4-dimethyl-2,3-dihydro-1H-naphthalene
CID 67944945
4-[(Z)-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]benzenesulfonic acid
CID 6439761

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-(5,5-dimethyl-3,4-dihydro-2H-1-benzothiepin-7-yl)prop-1-enyl]benzoic acid?
The IUPAC name of 4-[(E)-2-(5,5-dimethyl-3,4-dihydro-2H-1-benzothiepin-7-yl)prop-1-enyl]benzoic acid (CID 18646291) is 4-[(E)-2-(5,5-dimethyl-3,4-dihydro-2H-1-benzothiepin-7-yl)prop-1-enyl]benzoic acid.
What is the SMILES notation for 4-[(E)-2-(5,5-dimethyl-3,4-dihydro-2H-1-benzothiepin-7-yl)prop-1-enyl]benzoic acid?
The canonical SMILES for 4-[(E)-2-(5,5-dimethyl-3,4-dihydro-2H-1-benzothiepin-7-yl)prop-1-enyl]benzoic acid is C/C(=C\c1ccc(C(=O)O)cc1)c1ccc2c(c1)C(C)(C)CCCS2.
What is the InChIKey of 4-[(E)-2-(5,5-dimethyl-3,4-dihydro-2H-1-benzothiepin-7-yl)prop-1-enyl]benzoic acid?
The InChIKey is IAFZZKIAJUOFJE-FYWRMAATSA-N. The full InChI is InChI=1S/C22H24O2S/c1-15(13-16-5-7-17(8-6-16)21(23)24)18-9-10-20-19(14-18)22(2,3)11-4-12-25-20/h5-10,13-14H,4,11-12H2,1-3H3,(H,23,24)/b15-13+.
What are the key properties of 4-[(E)-2-(5,5-dimethyl-3,4-dihydro-2H-1-benzothiepin-7-yl)prop-1-enyl]benzoic acid?
4-[(E)-2-(5,5-dimethyl-3,4-dihydro-2H-1-benzothiepin-7-yl)prop-1-enyl]benzoic acid has a molecular weight of 352.50 g/mol, XLogP of 6.11, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-(5,5-dimethyl-3,4-dihydro-2H-1-benzothiepin-7-yl)prop-1-enyl]benzoic acid is sourced from PubChem (CID 18646291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).