1-[chloro-(1-phenylcyclopropyl)methyl]-4-propan-2-ylbenzene

C19H21Cl — CID 63435342

IUPAC1-[chloro-(1-phenylcyclopropyl)methyl]-4-propan-2-ylbenzene
SMILESCC(C)c1ccc(C(Cl)C2(c3ccccc3)CC2)cc1
InChIInChI=1S/C19H21Cl/c1-14(2)15-8-10-16(11-9-15)18(20)19(12-13-19)17-6-4-3-5-7-17/h3-11,14,18H,12-13H2,1-2H3
InChIKeyMDCRQFYOGVDYNC-UHFFFAOYSA-N
MW284.83 g/mol
LogP5.82
Rot. Bonds4

About 1-[chloro-(1-phenylcyclopropyl)methyl]-4-propan-2-ylbenzene

1-[chloro-(1-phenylcyclopropyl)methyl]-4-propan-2-ylbenzene (PubChem CID 63435342) has the molecular formula C19H21Cl and a molecular weight of 284.83 g/mol. Its IUPAC name is 1-[chloro-(1-phenylcyclopropyl)methyl]-4-propan-2-ylbenzene.

Molecular Properties

Compound Name1-[chloro-(1-phenylcyclopropyl)methyl]-4-propan-2-ylbenzene
PubChem CID63435342
Molecular FormulaC19H21Cl
Molecular Weight284.83 g/mol
Exact Mass284.13
IUPAC Name1-[chloro-(1-phenylcyclopropyl)methyl]-4-propan-2-ylbenzene
SMILESCC(C)c1ccc(C(Cl)C2(c3ccccc3)CC2)cc1
InChIInChI=1S/C19H21Cl/c1-14(2)15-8-10-16(11-9-15)18(20)19(12-13-19)17-6-4-3-5-7-17/h3-11,14,18H,12-13H2,1-2H3
InChIKeyMDCRQFYOGVDYNC-UHFFFAOYSA-N
XLogP5.82
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500284.83
LogP ≤ 55.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[chloro-(1-phenylcyclopropyl)methyl]-4-propan-2-ylbenzene?
The IUPAC name of 1-[chloro-(1-phenylcyclopropyl)methyl]-4-propan-2-ylbenzene (CID 63435342) is 1-[chloro-(1-phenylcyclopropyl)methyl]-4-propan-2-ylbenzene.
What is the SMILES notation for 1-[chloro-(1-phenylcyclopropyl)methyl]-4-propan-2-ylbenzene?
The canonical SMILES for 1-[chloro-(1-phenylcyclopropyl)methyl]-4-propan-2-ylbenzene is CC(C)c1ccc(C(Cl)C2(c3ccccc3)CC2)cc1.
What is the InChIKey of 1-[chloro-(1-phenylcyclopropyl)methyl]-4-propan-2-ylbenzene?
The InChIKey is MDCRQFYOGVDYNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21Cl/c1-14(2)15-8-10-16(11-9-15)18(20)19(12-13-19)17-6-4-3-5-7-17/h3-11,14,18H,12-13H2,1-2H3.
What are the key properties of 1-[chloro-(1-phenylcyclopropyl)methyl]-4-propan-2-ylbenzene?
1-[chloro-(1-phenylcyclopropyl)methyl]-4-propan-2-ylbenzene has a molecular weight of 284.83 g/mol, XLogP of 5.82, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[chloro-(1-phenylcyclopropyl)methyl]-4-propan-2-ylbenzene is sourced from PubChem (CID 63435342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).