3-chloro-2H-pentaphen-1-one

C22H13ClO — CID 140609627

IUPAC3-chloro-2H-pentaphen-1-one
SMILESO=C1CC(Cl)=Cc2cc3ccc4cc5ccccc5cc4c3cc21
InChIInChI=1S/C22H13ClO/c23-18-9-17-8-16-6-5-15-7-13-3-1-2-4-14(13)10-19(15)20(16)12-21(17)22(24)11-18/h1-10,12H,11H2
InChIKeyRRMSNQRZNSEWSZ-UHFFFAOYSA-N
MW328.80 g/mol
LogP6.31
Rot. Bonds

About 3-chloro-2H-pentaphen-1-one

3-chloro-2H-pentaphen-1-one (PubChem CID 140609627) has the molecular formula C22H13ClO and a molecular weight of 328.80 g/mol. Its IUPAC name is 3-chloro-2H-pentaphen-1-one.

Molecular Properties

Compound Name3-chloro-2H-pentaphen-1-one
PubChem CID140609627
Molecular FormulaC22H13ClO
Molecular Weight328.80 g/mol
Exact Mass328.07
IUPAC Name3-chloro-2H-pentaphen-1-one
SMILESO=C1CC(Cl)=Cc2cc3ccc4cc5ccccc5cc4c3cc21
InChIInChI=1S/C22H13ClO/c23-18-9-17-8-16-6-5-15-7-13-3-1-2-4-14(13)10-19(15)20(16)12-21(17)22(24)11-18/h1-10,12H,11H2
InChIKeyRRMSNQRZNSEWSZ-UHFFFAOYSA-N
XLogP6.31
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.80
LogP ≤ 56.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

3-methyl-2H-anthracen-1-one
CID 141307258
octacyclo[16.16.0.02,15.04,13.06,11.020,33.022,31.024,29]tetratriaconta-1(34),2,4,6(11),9,12,14,16,18,20,22,24,26,28,30,32-hexadecaen-7-one
CID 87342154
hexacyclo[12.12.0.02,11.04,9.015,24.017,22]hexacosa-1(14),2,4(9),5,10,12,15,17,19,21,23,25-dodecaen-8-one
CID 141084828
2-chlorobenzo[a]anthracene
CID 23367240
octacyclo[16.16.0.02,15.04,13.06,11.019,32.021,30.023,28]tetratriaconta-1(18),2,4,6,8,10,12,14,16,19,21,23,25,27,29,31,33-heptadecaene
CID 12657600
1-oxo-2H-benzo[a]anthracene-3-carbonitrile
CID 88726368
18-chloropentacyclo[12.8.0.02,11.04,9.015,20]docosa-1(14),2,4,6,8,10,12,15(20),16,18,21-undecaene
CID 89117403
benzo[a]anthracene;hydrobromide
CID 159787028
CID 157090523
CID 157090523
heptacyclo[16.12.0.02,15.04,13.06,11.020,29.021,26]triaconta-1(30),2,4,6,8,10,12,14,16,18,20(29),21,23,25,27-pentadecaene
CID 21087911
anthracene;2H-benzo[a]anthracen-1-one
CID 163578321
tris(naphtho[1,2-b]phenanthrene);bis(pentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene)
CID 160566024

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2H-pentaphen-1-one?
The IUPAC name of 3-chloro-2H-pentaphen-1-one (CID 140609627) is 3-chloro-2H-pentaphen-1-one.
What is the SMILES notation for 3-chloro-2H-pentaphen-1-one?
The canonical SMILES for 3-chloro-2H-pentaphen-1-one is O=C1CC(Cl)=Cc2cc3ccc4cc5ccccc5cc4c3cc21.
What is the InChIKey of 3-chloro-2H-pentaphen-1-one?
The InChIKey is RRMSNQRZNSEWSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13ClO/c23-18-9-17-8-16-6-5-15-7-13-3-1-2-4-14(13)10-19(15)20(16)12-21(17)22(24)11-18/h1-10,12H,11H2.
What are the key properties of 3-chloro-2H-pentaphen-1-one?
3-chloro-2H-pentaphen-1-one has a molecular weight of 328.80 g/mol, XLogP of 6.31, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2H-pentaphen-1-one is sourced from PubChem (CID 140609627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).