1-[(E)-3-phenylprop-2-enyl]-1,2,3,4-tetrahydrochrysene

C27H24 — CID 174369530

IUPAC1-[(E)-3-phenylprop-2-enyl]-1,2,3,4-tetrahydrochrysene
SMILESC(=C/c1ccccc1)\CC1CCCc2c1ccc1c2ccc2ccccc21
InChIInChI=1S/C27H24/c1-2-8-20(9-3-1)10-6-12-21-13-7-15-25-24(21)18-19-26-23-14-5-4-11-22(23)16-17-27(25)26/h1-6,8-11,14,16-19,21H,7,12-13,15H2/b10-6+
InChIKeyDDDDNYMXWYKOTG-UXBLZVDNSA-N
MW348.49 g/mol
LogP7.52
Rot. Bonds3

About 1-[(E)-3-phenylprop-2-enyl]-1,2,3,4-tetrahydrochrysene

1-[(E)-3-phenylprop-2-enyl]-1,2,3,4-tetrahydrochrysene (PubChem CID 174369530) has the molecular formula C27H24 and a molecular weight of 348.49 g/mol. Its IUPAC name is 1-[(E)-3-phenylprop-2-enyl]-1,2,3,4-tetrahydrochrysene.

Molecular Properties

Compound Name1-[(E)-3-phenylprop-2-enyl]-1,2,3,4-tetrahydrochrysene
PubChem CID174369530
Molecular FormulaC27H24
Molecular Weight348.49 g/mol
Exact Mass348.19
IUPAC Name1-[(E)-3-phenylprop-2-enyl]-1,2,3,4-tetrahydrochrysene
SMILESC(=C/c1ccccc1)\CC1CCCc2c1ccc1c2ccc2ccccc21
InChIInChI=1S/C27H24/c1-2-8-20(9-3-1)10-6-12-21-13-7-15-25-24(21)18-19-26-23-14-5-4-11-22(23)16-17-27(25)26/h1-6,8-11,14,16-19,21H,7,12-13,15H2/b10-6+
InChIKeyDDDDNYMXWYKOTG-UXBLZVDNSA-N
XLogP7.52
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.49
LogP ≤ 57.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

1-(bromomethyl)-1,2,3,4-tetrahydrochrysene
CID 174632843
3-(1,2,3,4-tetrahydrochrysen-1-yl)propan-1-ol
CID 174262424
azane;1,2,3,4-tetrahydrochrysen-1-amine;hydrate
CID 174715110
1-butyl-1,2,3,4-tetrahydrochrysene;furan
CID 174895423
7-benzyl-7,8,9,10-tetrahydrochrysen-1-ol
CID 174480338
naphthalene-2-carboxylic acid;1,2,3,4-tetrahydrochrysen-1-amine
CID 174487733
isoindole-1,3-dione;3-(1,2,3,4-tetrahydrochrysen-1-yl)propan-1-ol
CID 174455440
4-(1,2,3,4-tetrahydrochrysen-1-yl)naphthalen-1-amine
CID 174447083
bis(cyclopenta-1,3-diene);1,2,3,4-tetrahydrochrysen-1-ylmethanediol
CID 174916141
isoquinoline;4-(1,2,3,4-tetrahydrochrysen-1-ylmethyl)morpholine
CID 174509827
1-chloro-1,2,3,4-tetrahydrochrysene;1-phenylethanone
CID 174825712
1-methyl-1,2,3,4-tetrahydrochrysene;quinoline
CID 174893501

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-3-phenylprop-2-enyl]-1,2,3,4-tetrahydrochrysene?
The IUPAC name of 1-[(E)-3-phenylprop-2-enyl]-1,2,3,4-tetrahydrochrysene (CID 174369530) is 1-[(E)-3-phenylprop-2-enyl]-1,2,3,4-tetrahydrochrysene.
What is the SMILES notation for 1-[(E)-3-phenylprop-2-enyl]-1,2,3,4-tetrahydrochrysene?
The canonical SMILES for 1-[(E)-3-phenylprop-2-enyl]-1,2,3,4-tetrahydrochrysene is C(=C/c1ccccc1)\CC1CCCc2c1ccc1c2ccc2ccccc21.
What is the InChIKey of 1-[(E)-3-phenylprop-2-enyl]-1,2,3,4-tetrahydrochrysene?
The InChIKey is DDDDNYMXWYKOTG-UXBLZVDNSA-N. The full InChI is InChI=1S/C27H24/c1-2-8-20(9-3-1)10-6-12-21-13-7-15-25-24(21)18-19-26-23-14-5-4-11-22(23)16-17-27(25)26/h1-6,8-11,14,16-19,21H,7,12-13,15H2/b10-6+.
What are the key properties of 1-[(E)-3-phenylprop-2-enyl]-1,2,3,4-tetrahydrochrysene?
1-[(E)-3-phenylprop-2-enyl]-1,2,3,4-tetrahydrochrysene has a molecular weight of 348.49 g/mol, XLogP of 7.52, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-3-phenylprop-2-enyl]-1,2,3,4-tetrahydrochrysene is sourced from PubChem (CID 174369530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).