4-tert-butyl-1-chloro-2-[(4-ethoxyphenyl)methyl]benzene;methane

C20H27ClO — CID 161337018

IUPAC4-tert-butyl-1-chloro-2-[(4-ethoxyphenyl)methyl]benzene;methane
SMILESC.CCOc1ccc(Cc2cc(C(C)(C)C)ccc2Cl)cc1
InChIInChI=1S/C19H23ClO.CH4/c1-5-21-17-9-6-14(7-10-17)12-15-13-16(19(2,3)4)8-11-18(15)20;/h6-11,13H,5,12H2,1-4H3;1H4
InChIKeyVMDZIMUFCJDFRQ-UHFFFAOYSA-N
MW318.89 g/mol
LogP6.26
Rot. Bonds4

About 4-tert-butyl-1-chloro-2-[(4-ethoxyphenyl)methyl]benzene;methane

4-tert-butyl-1-chloro-2-[(4-ethoxyphenyl)methyl]benzene;methane (PubChem CID 161337018) has the molecular formula C20H27ClO and a molecular weight of 318.89 g/mol. Its IUPAC name is 4-tert-butyl-1-chloro-2-[(4-ethoxyphenyl)methyl]benzene;methane.

Molecular Properties

Compound Name4-tert-butyl-1-chloro-2-[(4-ethoxyphenyl)methyl]benzene;methane
PubChem CID161337018
Molecular FormulaC20H27ClO
Molecular Weight318.89 g/mol
Exact Mass318.18
IUPAC Name4-tert-butyl-1-chloro-2-[(4-ethoxyphenyl)methyl]benzene;methane
SMILESC.CCOc1ccc(Cc2cc(C(C)(C)C)ccc2Cl)cc1
InChIInChI=1S/C19H23ClO.CH4/c1-5-21-17-9-6-14(7-10-17)12-15-13-16(19(2,3)4)8-11-18(15)20;/h6-11,13H,5,12H2,1-4H3;1H4
InChIKeyVMDZIMUFCJDFRQ-UHFFFAOYSA-N
XLogP6.26
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.89
LogP ≤ 56.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-chloro-2-[(4-ethoxyphenyl)methyl]benzene;methanamine
CID 145366496
CID 175944134
CID 175944134
(3S)-3-[4-[(5-tert-butyl-2-chlorophenyl)methyl]phenoxy]oxolane
CID 90128332
1-bromo-2-(bromomethyl)-4-chloro-5-[(4-ethoxyphenyl)methyl]benzene
CID 59557690
1-chloro-4-methyl-2-[(4-propoxyphenyl)methyl]benzene
CID 123745786
(2R,4S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-4,6-dimethyloxane;ethane
CID 143602313
(3R,5S)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,5-diol
CID 134256527
(2S,3R,4S,5S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-methyloxane-3,4,5-triol
CID 67891757
2-[[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]methyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 175393047
(2S,3R,4R,5S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-sulfanyloxane-3,4,5-triol
CID 89211455
1-butyl-4-[2-(4-ethoxyphenyl)propan-2-yl]benzene
CID 54365174
1-butyl-4-[2-[4-[2-(4-ethoxyphenyl)propan-2-yl]phenyl]propan-2-yl]benzene
CID 170603027

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-1-chloro-2-[(4-ethoxyphenyl)methyl]benzene;methane?
The IUPAC name of 4-tert-butyl-1-chloro-2-[(4-ethoxyphenyl)methyl]benzene;methane (CID 161337018) is 4-tert-butyl-1-chloro-2-[(4-ethoxyphenyl)methyl]benzene;methane.
What is the SMILES notation for 4-tert-butyl-1-chloro-2-[(4-ethoxyphenyl)methyl]benzene;methane?
The canonical SMILES for 4-tert-butyl-1-chloro-2-[(4-ethoxyphenyl)methyl]benzene;methane is C.CCOc1ccc(Cc2cc(C(C)(C)C)ccc2Cl)cc1.
What is the InChIKey of 4-tert-butyl-1-chloro-2-[(4-ethoxyphenyl)methyl]benzene;methane?
The InChIKey is VMDZIMUFCJDFRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23ClO.CH4/c1-5-21-17-9-6-14(7-10-17)12-15-13-16(19(2,3)4)8-11-18(15)20;/h6-11,13H,5,12H2,1-4H3;1H4.
What are the key properties of 4-tert-butyl-1-chloro-2-[(4-ethoxyphenyl)methyl]benzene;methane?
4-tert-butyl-1-chloro-2-[(4-ethoxyphenyl)methyl]benzene;methane has a molecular weight of 318.89 g/mol, XLogP of 6.26, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-1-chloro-2-[(4-ethoxyphenyl)methyl]benzene;methane is sourced from PubChem (CID 161337018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).