(Z)-4-phenanthren-3-ylbut-3-en-2-one

C18H14O — CID 177398403

IUPAC(Z)-4-phenanthren-3-ylbut-3-en-2-one
SMILESCC(=O)/C=C\c1ccc2ccc3ccccc3c2c1
InChIInChI=1S/C18H14O/c1-13(19)6-7-14-8-9-16-11-10-15-4-2-3-5-17(15)18(16)12-14/h2-12H,1H3/b7-6-
InChIKeySVRJCSCYVUHSDO-SREVYHEPSA-N
MW246.31 g/mol
LogP4.60
Rot. Bonds2

About (Z)-4-phenanthren-3-ylbut-3-en-2-one

(Z)-4-phenanthren-3-ylbut-3-en-2-one (PubChem CID 177398403) has the molecular formula C18H14O and a molecular weight of 246.31 g/mol. Its IUPAC name is (Z)-4-phenanthren-3-ylbut-3-en-2-one.

Molecular Properties

Compound Name(Z)-4-phenanthren-3-ylbut-3-en-2-one
PubChem CID177398403
Molecular FormulaC18H14O
Molecular Weight246.31 g/mol
Exact Mass246.10
IUPAC Name(Z)-4-phenanthren-3-ylbut-3-en-2-one
SMILESCC(=O)/C=C\c1ccc2ccc3ccccc3c2c1
InChIInChI=1S/C18H14O/c1-13(19)6-7-14-8-9-16-11-10-15-4-2-3-5-17(15)18(16)12-14/h2-12H,1H3/b7-6-
InChIKeySVRJCSCYVUHSDO-SREVYHEPSA-N
XLogP4.60
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-4-phenanthren-3-ylbut-3-en-2-one?
The IUPAC name of (Z)-4-phenanthren-3-ylbut-3-en-2-one (CID 177398403) is (Z)-4-phenanthren-3-ylbut-3-en-2-one.
What is the SMILES notation for (Z)-4-phenanthren-3-ylbut-3-en-2-one?
The canonical SMILES for (Z)-4-phenanthren-3-ylbut-3-en-2-one is CC(=O)/C=C\c1ccc2ccc3ccccc3c2c1.
What is the InChIKey of (Z)-4-phenanthren-3-ylbut-3-en-2-one?
The InChIKey is SVRJCSCYVUHSDO-SREVYHEPSA-N. The full InChI is InChI=1S/C18H14O/c1-13(19)6-7-14-8-9-16-11-10-15-4-2-3-5-17(15)18(16)12-14/h2-12H,1H3/b7-6-.
What are the key properties of (Z)-4-phenanthren-3-ylbut-3-en-2-one?
(Z)-4-phenanthren-3-ylbut-3-en-2-one has a molecular weight of 246.31 g/mol, XLogP of 4.60, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-phenanthren-3-ylbut-3-en-2-one is sourced from PubChem (CID 177398403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).