5-[(Z)-4-chloro-2-phenylbut-1-enyl]cyclohepta-1,4,6-trien-1-ol

C17H17ClO — CID 142985393

IUPAC5-[(Z)-4-chloro-2-phenylbut-1-enyl]cyclohepta-1,4,6-trien-1-ol
SMILESOC1=CCC=C(/C=C(/CCCl)c2ccccc2)C=C1
InChIInChI=1S/C17H17ClO/c18-12-11-16(15-6-2-1-3-7-15)13-14-5-4-8-17(19)10-9-14/h1-3,5-10,13,19H,4,11-12H2/b16-13-
InChIKeyGXADZONYVGBJOM-SSZFMOIBSA-N
MW272.77 g/mol
LogP5.03
Rot. Bonds4

About 5-[(Z)-4-chloro-2-phenylbut-1-enyl]cyclohepta-1,4,6-trien-1-ol

5-[(Z)-4-chloro-2-phenylbut-1-enyl]cyclohepta-1,4,6-trien-1-ol (PubChem CID 142985393) has the molecular formula C17H17ClO and a molecular weight of 272.77 g/mol. Its IUPAC name is 5-[(Z)-4-chloro-2-phenylbut-1-enyl]cyclohepta-1,4,6-trien-1-ol.

Molecular Properties

Compound Name5-[(Z)-4-chloro-2-phenylbut-1-enyl]cyclohepta-1,4,6-trien-1-ol
PubChem CID142985393
Molecular FormulaC17H17ClO
Molecular Weight272.77 g/mol
Exact Mass272.10
IUPAC Name5-[(Z)-4-chloro-2-phenylbut-1-enyl]cyclohepta-1,4,6-trien-1-ol
SMILESOC1=CCC=C(/C=C(/CCCl)c2ccccc2)C=C1
InChIInChI=1S/C17H17ClO/c18-12-11-16(15-6-2-1-3-7-15)13-14-5-4-8-17(19)10-9-14/h1-3,5-10,13,19H,4,11-12H2/b16-13-
InChIKeyGXADZONYVGBJOM-SSZFMOIBSA-N
XLogP5.03
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500272.77
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(4-chloro-2-phenylbut-1-enyl)-4-fluorobenzene
CID 152586200
5-phenylcyclohepta-1,4,6-trien-1-ol
CID 143129599
(Z)-4,5-diphenylpent-4-enal
CID 102069655
(Z)-5-(2,3-dihydro-1H-indol-3-yl)-3-phenylpent-2-enoic acid
CID 70895655
3-chloropropanoic acid;phenol
CID 174770989
[(E)-1-phenylhex-1-en-2-yl]benzene
CID 11791205
2-[(Z)-2-phenylbut-1-enyl]phenol
CID 11031503
azane;3-chloroprop-1-ene;1,2-diphenylethane-1,2-dione
CID 70188941
sodium;hydride;3-oxo-3-phenylpropanal
CID 173206962
4-phenylhex-4-enoic acid
CID 67746450
[(1Z)-5-methyl-1-phenylhexa-1,5-dien-2-yl]benzene
CID 177384846
3-chloroprop-1-enyl benzoate
CID 54428210

Frequently Asked Questions

What is the IUPAC name of 5-[(Z)-4-chloro-2-phenylbut-1-enyl]cyclohepta-1,4,6-trien-1-ol?
The IUPAC name of 5-[(Z)-4-chloro-2-phenylbut-1-enyl]cyclohepta-1,4,6-trien-1-ol (CID 142985393) is 5-[(Z)-4-chloro-2-phenylbut-1-enyl]cyclohepta-1,4,6-trien-1-ol.
What is the SMILES notation for 5-[(Z)-4-chloro-2-phenylbut-1-enyl]cyclohepta-1,4,6-trien-1-ol?
The canonical SMILES for 5-[(Z)-4-chloro-2-phenylbut-1-enyl]cyclohepta-1,4,6-trien-1-ol is OC1=CCC=C(/C=C(/CCCl)c2ccccc2)C=C1.
What is the InChIKey of 5-[(Z)-4-chloro-2-phenylbut-1-enyl]cyclohepta-1,4,6-trien-1-ol?
The InChIKey is GXADZONYVGBJOM-SSZFMOIBSA-N. The full InChI is InChI=1S/C17H17ClO/c18-12-11-16(15-6-2-1-3-7-15)13-14-5-4-8-17(19)10-9-14/h1-3,5-10,13,19H,4,11-12H2/b16-13-.
What are the key properties of 5-[(Z)-4-chloro-2-phenylbut-1-enyl]cyclohepta-1,4,6-trien-1-ol?
5-[(Z)-4-chloro-2-phenylbut-1-enyl]cyclohepta-1,4,6-trien-1-ol has a molecular weight of 272.77 g/mol, XLogP of 5.03, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(Z)-4-chloro-2-phenylbut-1-enyl]cyclohepta-1,4,6-trien-1-ol is sourced from PubChem (CID 142985393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).