1-(4-chloropyren-1-yl)butan-2-one

C20H15ClO — CID 175129214

IUPAC1-(4-chloropyren-1-yl)butan-2-one
SMILESCCC(=O)Cc1ccc2c(Cl)cc3cccc4ccc1c2c43
InChIInChI=1S/C20H15ClO/c1-2-15(22)10-13-7-9-17-18(21)11-14-5-3-4-12-6-8-16(13)20(17)19(12)14/h3-9,11H,2,10H2,1H3
InChIKeyZZWWTWGMPWDNMQ-UHFFFAOYSA-N
MW306.79 g/mol
LogP5.76
Rot. Bonds3

About 1-(4-chloropyren-1-yl)butan-2-one

1-(4-chloropyren-1-yl)butan-2-one (PubChem CID 175129214) has the molecular formula C20H15ClO and a molecular weight of 306.79 g/mol. Its IUPAC name is 1-(4-chloropyren-1-yl)butan-2-one.

Molecular Properties

Compound Name1-(4-chloropyren-1-yl)butan-2-one
PubChem CID175129214
Molecular FormulaC20H15ClO
Molecular Weight306.79 g/mol
Exact Mass306.08
IUPAC Name1-(4-chloropyren-1-yl)butan-2-one
SMILESCCC(=O)Cc1ccc2c(Cl)cc3cccc4ccc1c2c43
InChIInChI=1S/C20H15ClO/c1-2-15(22)10-13-7-9-17-18(21)11-14-5-3-4-12-6-8-16(13)20(17)19(12)14/h3-9,11H,2,10H2,1H3
InChIKeyZZWWTWGMPWDNMQ-UHFFFAOYSA-N
XLogP5.76
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500306.79
LogP ≤ 55.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-ethylpyrene;methane
CID 142201759
1-ethylpyrene;propane
CID 144711239
1-naphthalen-1-ylbutan-2-one
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CID 6455107
pyren-1-ylmethyl propanoate
CID 101198857
N-propyl-2-pyren-1-ylacetamide
CID 139212800
1-(3-methylpyren-1-yl)propan-1-one
CID 157152546
N-propan-2-yl-2-pyren-1-ylacetamide
CID 59310583
methyl 2-(pyren-1-ylmethyl)prop-2-enoate
CID 87326387
2-chloro-6-(2-oxobutyl)benzoic acid
CID 123235479
1-ethylnaphthalene;pyrene
CID 174849884
2-chloro-8-ethyl-1-methylnaphthalene
CID 164922444

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloropyren-1-yl)butan-2-one?
The IUPAC name of 1-(4-chloropyren-1-yl)butan-2-one (CID 175129214) is 1-(4-chloropyren-1-yl)butan-2-one.
What is the SMILES notation for 1-(4-chloropyren-1-yl)butan-2-one?
The canonical SMILES for 1-(4-chloropyren-1-yl)butan-2-one is CCC(=O)Cc1ccc2c(Cl)cc3cccc4ccc1c2c43.
What is the InChIKey of 1-(4-chloropyren-1-yl)butan-2-one?
The InChIKey is ZZWWTWGMPWDNMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClO/c1-2-15(22)10-13-7-9-17-18(21)11-14-5-3-4-12-6-8-16(13)20(17)19(12)14/h3-9,11H,2,10H2,1H3.
What are the key properties of 1-(4-chloropyren-1-yl)butan-2-one?
1-(4-chloropyren-1-yl)butan-2-one has a molecular weight of 306.79 g/mol, XLogP of 5.76, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloropyren-1-yl)butan-2-one is sourced from PubChem (CID 175129214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).