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

C18H21ClO — CID 63435434

IUPAC1-[chloro-(2-ethoxyphenyl)methyl]-4-propan-2-ylbenzene
SMILESCCOc1ccccc1C(Cl)c1ccc(C(C)C)cc1
InChIInChI=1S/C18H21ClO/c1-4-20-17-8-6-5-7-16(17)18(19)15-11-9-14(10-12-15)13(2)3/h5-13,18H,4H2,1-3H3
InChIKeyQFBJHTXVOKNVMV-UHFFFAOYSA-N
MW288.82 g/mol
LogP5.54
Rot. Bonds5

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

1-[chloro-(2-ethoxyphenyl)methyl]-4-propan-2-ylbenzene (PubChem CID 63435434) has the molecular formula C18H21ClO and a molecular weight of 288.82 g/mol. Its IUPAC name is 1-[chloro-(2-ethoxyphenyl)methyl]-4-propan-2-ylbenzene.

Molecular Properties

Compound Name1-[chloro-(2-ethoxyphenyl)methyl]-4-propan-2-ylbenzene
PubChem CID63435434
Molecular FormulaC18H21ClO
Molecular Weight288.82 g/mol
Exact Mass288.13
IUPAC Name1-[chloro-(2-ethoxyphenyl)methyl]-4-propan-2-ylbenzene
SMILESCCOc1ccccc1C(Cl)c1ccc(C(C)C)cc1
InChIInChI=1S/C18H21ClO/c1-4-20-17-8-6-5-7-16(17)18(19)15-11-9-14(10-12-15)13(2)3/h5-13,18H,4H2,1-3H3
InChIKeyQFBJHTXVOKNVMV-UHFFFAOYSA-N
XLogP5.54
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500288.82
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-2-[chloro-(2-ethoxyphenyl)methyl]-1-methoxybenzene
CID 104546392
1-[bis(2-ethoxyphenyl)methyl]-2-ethoxybenzene
CID 173071394
1-[chloro-(2-methylsulfanylphenyl)methyl]-4-propan-2-ylbenzene
CID 79218072
1-bromo-4-[chloro-(2-methoxyphenyl)methyl]benzene
CID 63428712
4-[chloro(phenyl)methyl]-1,2-diethoxybenzene
CID 61080986
(2-ethoxyphenyl) 4-propan-2-ylbenzoate
CID 1406532
1,2-dichloro-3-[chloro-(4-propan-2-ylphenyl)methyl]benzene
CID 55199111
2,5-dibromo-3-[chloro-(2-ethoxyphenyl)methyl]thiophene
CID 55198913
(2-chlorophenyl)-(2-ethoxyphenyl)methanol
CID 62802056
(3,5-dichlorophenyl)-(2-ethoxyphenyl)methanol
CID 63899517
(1R)-1-[2-[(4-propan-2-ylphenyl)methoxy]phenyl]ethanamine
CID 28973755
2-[2-[2-(2-ethoxyphenoxy)ethoxy]ethoxy]-1-methyl-4-propan-2-ylbenzene
CID 2283913

Frequently Asked Questions

What is the IUPAC name of 1-[chloro-(2-ethoxyphenyl)methyl]-4-propan-2-ylbenzene?
The IUPAC name of 1-[chloro-(2-ethoxyphenyl)methyl]-4-propan-2-ylbenzene (CID 63435434) is 1-[chloro-(2-ethoxyphenyl)methyl]-4-propan-2-ylbenzene.
What is the SMILES notation for 1-[chloro-(2-ethoxyphenyl)methyl]-4-propan-2-ylbenzene?
The canonical SMILES for 1-[chloro-(2-ethoxyphenyl)methyl]-4-propan-2-ylbenzene is CCOc1ccccc1C(Cl)c1ccc(C(C)C)cc1.
What is the InChIKey of 1-[chloro-(2-ethoxyphenyl)methyl]-4-propan-2-ylbenzene?
The InChIKey is QFBJHTXVOKNVMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClO/c1-4-20-17-8-6-5-7-16(17)18(19)15-11-9-14(10-12-15)13(2)3/h5-13,18H,4H2,1-3H3.
What are the key properties of 1-[chloro-(2-ethoxyphenyl)methyl]-4-propan-2-ylbenzene?
1-[chloro-(2-ethoxyphenyl)methyl]-4-propan-2-ylbenzene has a molecular weight of 288.82 g/mol, XLogP of 5.54, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[chloro-(2-ethoxyphenyl)methyl]-4-propan-2-ylbenzene is sourced from PubChem (CID 63435434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).