2-(4-chlorophenyl)imino-1-phenanthren-3-ylethanone

C22H14ClNO — CID 71393756

IUPAC2-(4-chlorophenyl)imino-1-phenanthren-3-ylethanone
SMILESO=C(/C=N/c1ccc(Cl)cc1)c1ccc2ccc3ccccc3c2c1
InChIInChI=1S/C22H14ClNO/c23-18-9-11-19(12-10-18)24-14-22(25)17-8-7-16-6-5-15-3-1-2-4-20(15)21(16)13-17/h1-14H/b24-14+
InChIKeyUECPKVCPTJXFTR-ZVHZXABRSA-N
MW343.81 g/mol
LogP6.23
Rot. Bonds3

About 2-(4-chlorophenyl)imino-1-phenanthren-3-ylethanone

2-(4-chlorophenyl)imino-1-phenanthren-3-ylethanone (PubChem CID 71393756) has the molecular formula C22H14ClNO and a molecular weight of 343.81 g/mol. Its IUPAC name is 2-(4-chlorophenyl)imino-1-phenanthren-3-ylethanone.

Molecular Properties

Compound Name2-(4-chlorophenyl)imino-1-phenanthren-3-ylethanone
PubChem CID71393756
Molecular FormulaC22H14ClNO
Molecular Weight343.81 g/mol
Exact Mass343.08
IUPAC Name2-(4-chlorophenyl)imino-1-phenanthren-3-ylethanone
SMILESO=C(/C=N/c1ccc(Cl)cc1)c1ccc2ccc3ccccc3c2c1
InChIInChI=1S/C22H14ClNO/c23-18-9-11-19(12-10-18)24-14-22(25)17-8-7-16-6-5-15-3-1-2-4-20(15)21(16)13-17/h1-14H/b24-14+
InChIKeyUECPKVCPTJXFTR-ZVHZXABRSA-N
XLogP6.23
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500343.81
LogP ≤ 56.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_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 2-(4-chlorophenyl)imino-1-phenanthren-3-ylethanone?
The IUPAC name of 2-(4-chlorophenyl)imino-1-phenanthren-3-ylethanone (CID 71393756) is 2-(4-chlorophenyl)imino-1-phenanthren-3-ylethanone.
What is the SMILES notation for 2-(4-chlorophenyl)imino-1-phenanthren-3-ylethanone?
The canonical SMILES for 2-(4-chlorophenyl)imino-1-phenanthren-3-ylethanone is O=C(/C=N/c1ccc(Cl)cc1)c1ccc2ccc3ccccc3c2c1.
What is the InChIKey of 2-(4-chlorophenyl)imino-1-phenanthren-3-ylethanone?
The InChIKey is UECPKVCPTJXFTR-ZVHZXABRSA-N. The full InChI is InChI=1S/C22H14ClNO/c23-18-9-11-19(12-10-18)24-14-22(25)17-8-7-16-6-5-15-3-1-2-4-20(15)21(16)13-17/h1-14H/b24-14+.
What are the key properties of 2-(4-chlorophenyl)imino-1-phenanthren-3-ylethanone?
2-(4-chlorophenyl)imino-1-phenanthren-3-ylethanone has a molecular weight of 343.81 g/mol, XLogP of 6.23, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)imino-1-phenanthren-3-ylethanone is sourced from PubChem (CID 71393756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).