1-chloro-4-methyl-2-[(4-propoxyphenyl)methyl]benzene

C17H19ClO — CID 123745786

IUPAC1-chloro-4-methyl-2-[(4-propoxyphenyl)methyl]benzene
SMILESCCCOc1ccc(Cc2cc(C)ccc2Cl)cc1
InChIInChI=1S/C17H19ClO/c1-3-10-19-16-7-5-14(6-8-16)12-15-11-13(2)4-9-17(15)18/h4-9,11H,3,10,12H2,1-2H3
InChIKeyORPGVRHBMQCTPO-UHFFFAOYSA-N
MW274.79 g/mol
LogP5.03
Rot. Bonds5

About 1-chloro-4-methyl-2-[(4-propoxyphenyl)methyl]benzene

1-chloro-4-methyl-2-[(4-propoxyphenyl)methyl]benzene (PubChem CID 123745786) has the molecular formula C17H19ClO and a molecular weight of 274.79 g/mol. Its IUPAC name is 1-chloro-4-methyl-2-[(4-propoxyphenyl)methyl]benzene.

Molecular Properties

Compound Name1-chloro-4-methyl-2-[(4-propoxyphenyl)methyl]benzene
PubChem CID123745786
Molecular FormulaC17H19ClO
Molecular Weight274.79 g/mol
Exact Mass274.11
IUPAC Name1-chloro-4-methyl-2-[(4-propoxyphenyl)methyl]benzene
SMILESCCCOc1ccc(Cc2cc(C)ccc2Cl)cc1
InChIInChI=1S/C17H19ClO/c1-3-10-19-16-7-5-14(6-8-16)12-15-11-13(2)4-9-17(15)18/h4-9,11H,3,10,12H2,1-2H3
InChIKeyORPGVRHBMQCTPO-UHFFFAOYSA-N
XLogP5.03
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500274.79
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

Dapagliflozin
CID 9887712
Beclobrate
CID 51348
Farxiga
CID 24936221
Benzene, 1-chloro-4-(phenylmethoxy)-
CID 139062
(2s,3r,4r,5s,6r)-2-(4-Chloro-3-(4-methoxybenzyl)phenyl)-6-(hydroxymethyl)tetrahydro-2h-pyran-3,4,5-triol
CID 9800802
(2S,3R,4R,5S,6R)-2-[4-chloro-3-[dideuterio-[4-(trideuteriomethoxy)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 45101308
(1S)-1,5-Anhydro-1-C-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-deoxy-D-glucitol
CID 67891757
(2S,3R,4S,6S)-2-(4-chloro-3-(4-methoxybenzyl)phenyl)-6-(hydroxymethyl)tetrahydro-2H-pyran-3,4-diol
CID 11596006
(2S,3R,4R,5S,6R)-2-(4-chloro-3-(4-methoxybenzyl)phenyl)-6-(hydroxymethyl)-5-methoxytetrahydro-2H-pyran-3,4-diol
CID 11704217
(2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-(2-prop-2-enoxyethoxy)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 25174140
(2S,3R,4R,5S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-2-deuterio-6-(hydroxymethyl)oxane-3,4,5-triol
CID 45101268
(2S,3R,4R,5S,6R)-2-[4-chloro-3-[dideuterio-(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 45101270

Frequently Asked Questions

What is the IUPAC name of 1-chloro-4-methyl-2-[(4-propoxyphenyl)methyl]benzene?
The IUPAC name of 1-chloro-4-methyl-2-[(4-propoxyphenyl)methyl]benzene (CID 123745786) is 1-chloro-4-methyl-2-[(4-propoxyphenyl)methyl]benzene.
What is the SMILES notation for 1-chloro-4-methyl-2-[(4-propoxyphenyl)methyl]benzene?
The canonical SMILES for 1-chloro-4-methyl-2-[(4-propoxyphenyl)methyl]benzene is CCCOc1ccc(Cc2cc(C)ccc2Cl)cc1.
What is the InChIKey of 1-chloro-4-methyl-2-[(4-propoxyphenyl)methyl]benzene?
The InChIKey is ORPGVRHBMQCTPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClO/c1-3-10-19-16-7-5-14(6-8-16)12-15-11-13(2)4-9-17(15)18/h4-9,11H,3,10,12H2,1-2H3.
What are the key properties of 1-chloro-4-methyl-2-[(4-propoxyphenyl)methyl]benzene?
1-chloro-4-methyl-2-[(4-propoxyphenyl)methyl]benzene has a molecular weight of 274.79 g/mol, XLogP of 5.03, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-methyl-2-[(4-propoxyphenyl)methyl]benzene is sourced from PubChem (CID 123745786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).